MoDeNa  1.0
Software framework facilitating sequential multi-scale modelling
para_input.f90
1 !WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW
2 ! SUBROUTINE para_input
3 !
4 ! This subroutine provides pure component parameters and kij parameters.
5 ! The following syntax applies:
6 !
7 ! compna(i) component name
8 !
9 ! parame(i,k) pure comp. parameter:
10 ! parame(i,1): segment number [/]
11 ! parame(i,2): segment diameter "sigma" [Angstrom]
12 ! parame(i,3): segment energy param. epsilon/k [K]
13 ! parame(i,4): model parameter; not used for PC-SAFT (=0)
14 ! it is 10K most of the time for SAFT [K]
15 ! parame(i,5): Param. for T-dependent segment diameter [/]
16 ! parame(i,6): dipolar moment [debye]
17 ! parame(i,7): quadrupolar moment [debye]
18 ! parame(i,8): number of segments that are part of a branching 4-mer [/]
19 ! parame(i,9):
20 ! parame(i,10): ionic charge number (positiv or negativ) [/]
21 ! parame(i,11): polarizability [A**3]
22 ! parame(i,12): number of association sites [/]
23 ! parame(i,13): (=kap_hb, see below) [/]
24 ! parame(i,14 to 25): (=eps_hb, see below) [K]
25 ! nhb_typ(i) number of different types of association sites (comp. i)
26 ! nhb_no(i,k) number of association sites of type k
27 ! eps_hb depth of association potential [K]
28 ! kap_hb effective width of assoc. potential (angle-averg.)
29 ! mm molec. mass
30 ! scaling param. for roughly scaling the set of objective functions
31 !
32 ! As opposed to low-molec mass compounds, the molecular mass of a
33 ! polymer is not obtained from this routine. Rather, it is a
34 ! user-specification given in the file INPUT.INP
35 !WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW
36 
37 SUBROUTINE para_input
38 
39  USE basic_variables
40  IMPLICIT NONE
41 
42  !-----------------------------------------------------------------------------
43  INTEGER :: i
44  !-----------------------------------------------------------------------------
45 
46  IF (eos == 1) THEN
47  CALL pcsaft_par
48  ELSE
49  write (*,*) 'Solubility Code: no pure component parameters defined for EOS=',eos
50  stop 5
51  END IF
52 
53  DO i = 1, ncomp
54  IF ( mm(i) >= 1.0 .AND. mm(i) < 45.0 ) THEN
55  scaling(i) = 10000.0
56  ELSE IF( mm(i) >= 45.0 .AND. mm(i) < 90.0 ) THEN
57  scaling(i) = 1000.0
58  ELSE IF( mm(i) >= 90.0 .AND. mm(i) < 150.0 ) THEN
59  scaling(i) = 100.0
60  ELSE IF( mm(i) >= 150.0 .AND. mm(i) < 250.0 ) THEN
61  scaling(i) = 10.0
62  ELSE
63  scaling(i) = 1.0
64  END IF
65  IF (parame(i,10) /= 0.0) scaling(i) = scaling(i) / 1.e4 ! Electrolytes
66  END DO
67 
68 END SUBROUTINE para_input
69 
70 
71 !WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW
72 ! SUBROUTINE pcsaft_par
73 !
74 ! pure component parameters and kij parameters
75 ! (as described in SUBROUTINE para_input)
76 !WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW
77 
78 SUBROUTINE pcsaft_par
79 
80  USE basic_variables
81  USE utilities
82  IMPLICIT NONE
83 
84  !-----------------------------------------------------------------------------
85  INTEGER :: i, j, k, no
86  INTEGER, DIMENSION(nc) :: nhb_typ
87  INTEGER, DIMENSION(nc,nsite) :: nhb_no
88  REAL, DIMENSION(nc,nc,nsite,nsite) :: eps_hb
89  REAL, DIMENSION(nc,nc) :: kap_hb
90  !-----------------------------------------------------------------------------
91 
92 
93  DO i = 1, ncomp
94  parame(i,4) = 0.0 ! T correct. required for SAFT, not PC-SAFT
95  parame(i,5) = 0.12 ! Param. for T-dependent segment diameter
96  parame(i,6) = 0.0 ! dipolar moment
97  parame(i,7) = 0.0 ! quadrupolar moment
98  parame(i,8) = 0.0 ! number of segments that are part of a branching 4-mer
99  parame(i,9) = 0.0
100  parame(i,10)= 0.0 ! ionic charge number
101  parame(i,11)= 0.0 ! polarizability
102  lli(i) = 0.0
103  phi_criti(i)= 0.0
104  chap(i) = 0.0
105 
106  nhb_typ(i) = 0
107  kap_hb(i,i) = 0.0
108  ! irgendwann sollten nhb_typ und kap_hb durch parame(i,12) und (i,13)
109  ! ersetzt werden.
110 
111  SELECT CASE ( compna(i) )
112 
113  !MoDeNa components
114 
115  CASE ('14-butandiol')
116  mm(i) = 90.12
117  parame(i,1) = 4.35923557
118  parame(i,2) = 3.02947364
119  parame(i,3) = 197.11998863
120 
121  CASE ('surfactant')
122  mm(i) = 2655.24078
123  parame(i,1) = 78.5859962
124  parame(i,2) = 4.17006833
125  parame(i,3) = 230.284526
126  parame(i,6) = 17.9645
127 
128 
129  CASE('mdi')
130  mm(i) = 2.50252e+02
131  parame(i,1) = mm(i)*0.030769
132  parame(i,2) = 2.886003
133  parame(i,3) = 283.052778
134 
135  CASE ('air')
136  mm(i) = 28.899 !n2 and o2 according to mole fractions
137  parame(i,1) = 1.18938 !n2 and o2 according to mole fractions (weighted artihm. avg)
138  parame(i,2) = 3.28694 !n2 and o2 according to mole fractions (weighted artihm. avg)
139  parame(i,3) = 95.672 !n2 and o2 according to mole fractions (weighted artihm. avg)
140 
141  CASE ('pu') !parameters obtained from MD simulations
142 ! mm(i) = 2042.22 !pu n = 5
143 ! parame(i,1) = mm(i)*0.008845
144 ! parame(i,2) = 5.680270
145 ! parame(i,3) = 497.997594
146 ! mm(i) = 340.37 !pu n = 0
147 ! parame(i,1) = mm(i)*0.043312
148 ! parame(i,2) = 3.008359
149 ! parame(i,3) = 273.445205
150 ! mm(i) = 680.74 !pu n = 1
151 ! parame(i,1) = mm(i)*0.024106
152 ! parame(i,2) = 3.744327
153 ! parame(i,3) = 321.486386
154  mm(i) = 1021.11 !pu n = 2
155  parame(i,1) = mm(i)*0.015076
156  parame(i,2) = 4.537837
157  parame(i,3) = 400.036950
158 
159  CASE ('tpg')
160  mm(i) = 192.25
161  parame(i,1) = mm(i)*0.01239
162  parame(i,2) = 4.549
163  parame(i,3) = 148.678
164  parame(i,6) = 0.41
165 
166  nhb_typ(i) = 2 ! no. of different association sites
167  nhb_no(i,1) = 2 ! no. of sites of type 1
168  nhb_no(i,2) = 2 ! no. of sites of type 2
169 
170  eps_hb(i,i,1,2)= 5597.844
171  eps_hb(i,i,2,1)= 5597.844
172  eps_hb(i,i,1,1)= 0.0
173  eps_hb(i,i,2,2)= 0.0
174  kap_hb(i,i) = 0.03
175 
176  CASE ('polyol') !parameters from homosegment GC-PC-SAFT
177 
178  mm(i) = 350.0
179  parame(i,1) = 9.5746020799
180  parame(i,2) = 3.5933857111
181  parame(i,3) = 240.5792908908
182  parame(i,6) = 2.7439527108
183 
184  nhb_typ(i) = 2 ! no. of different association sites
185  nhb_no(i,1) = 2 ! no. of sites of type 1
186  nhb_no(i,2) = 2 ! no. of sites of type 2
187 
188  eps_hb(i,i,1,2)= 2517.00932
189  eps_hb(i,i,2,1)= 2517.00932
190  eps_hb(i,i,1,1)= 0.0
191  eps_hb(i,i,2,2)= 0.0
192  kap_hb(i,i) = 0.0068253298
193 
194  CASE ('ps')
195  parame(i,1) = mm(i)*1.9e-2
196  parame(i,2) = 4.10705961
197  parame(i,3) = 267.0
198  CASE ('pg2') !Polyglycerol 2
199  mm(i) = 2000.0
200  parame(i,1) = mm(i)*2.37e-2 ! from figure 5 PCSAFT paper
201  parame(i,2) = 3.8 ! from figure 5 PCSAFT paper
202  parame(i,3) = 270.0 ! starting value for iteration
203  ! this is the extra parameter
204  parame(i,8) = mm(i)*2.37e-2
205 
206  nhb_typ(i) = 2 ! no. of different association sites
207  nhb_no(i,1) = 27 ! no. of sites of type 1
208  nhb_no(i,2) = 27 ! no. of sites of type 2
209  eps_hb(i,i,1,2)= 2544.6 ! taken from butanol (same M/OH)
210  eps_hb(i,i,2,1)= 2544.6
211  eps_hb(i,i,1,1)= 0.0
212  eps_hb(i,i,2,2)= 0.0
213  kap_hb(i,i)= .00489087833 ! taken from butanol (same M/OH)
214  CASE ('peva')
215  parame(i,1) = mm(i)*2.63e-2
216  ! -- 0 Gew.% VA-------------
217  ! parame(i,2) = 4.021767
218  ! parame(i,3) = 249.5
219  ! -- 7.5 Gew.% VA-------------
220  ! parame(i,2) = 4.011
221  ! parame(i,3) = 248.1864
222  ! parame(i,3) = 247.6286
223  ! ---12.7 Gew.% VA------------
224  ! parame(i,2) = 4.0028
225  ! parame(i,3) = 247.2075
226  ! parame(i,3) = 246.24454
227  ! ---27.3 Gew.% VA------------
228  ! parame(i,2) = 3.9762
229  ! parame(i,3) = 244.114
230  ! parame(i,3) = 241.9345
231  ! ---31.8 Gew.% VA------------
232  parame(i,2) = 3.9666
233  parame(i,3) = 243.0436
234  ! parame(i,3) = 240.46
235  ! ---42.7 Gew.% VA------------
236  ! parame(i,2) = 3.9400
237  ! parame(i,3) = 240.184
238  ! parame(i,3) = 236.62
239  ! ---------------
240  CASE ('pp')
241  parame(i,1) = mm(i)*2.2e-2
242  parame(i,2) = 4.2
243  parame(i,3) = 220.0
244 
245  parame(i,1) = mm(i)*0.0230487701
246  parame(i,2) = 4.1
247  parame(i,3) = 217.0
248  CASE ('pe') ! hdpe
249  parame(i,1) = mm(i)*2.622e-2
250  parame(i,2) = 4.021767
251  parame(i,3) = 252.0
252  ! HDPE: extrapolated from pure comp. param. of n-alkane series!
253  ! parame(i,1) = mm(i)*2.4346E-2
254  ! parame(i,2) = 4.07182
255  ! parame(i,3) = 269.67
256  !! parame(i,3) = 252.5
257  CASE ('ldpe')
258  parame(i,1) = mm(i)*2.63e-2
259  parame(i,2) = 4.021767
260  parame(i,3) = 249.5
261  CASE ('pba')
262  parame(i,1) = mm(i)*2.5872e-2
263  parame(i,2) = 3.95
264  parame(i,3) = 229.0
265  CASE ('dextran')
266  parame(i,1) = mm(i)*2.e-2
267  parame(i,2) = 4.0
268  parame(i,3) = 300.0
269  CASE ('glycol-ethers')
270  ! mm(i) = 218.0
271  ! parame(i,1) = 7.4044
272  ! parame(i,2) = 3.61576
273  ! parame(i,3) = 244.0034598
274  mm(i) = 222.0
275  parame(i,1) = 7.994
276  parame(i,2) = 3.445377778
277  parame(i,3) = 234.916506
278  CASE ('LJ')
279  mm(i) = 1.0
280  parame(i,1) = 4.0
281  parame(i,2) = 1.0
282  parame(i,3) = 1.0
283  CASE ('LJ1205')
284  mm(i) = 1.0
285  parame(i,1) = 1.0
286  parame(i,2) = 1.0
287  parame(i,3) = 140.0
288  CASE ('adamantane')
289  mm(i) = 136.235000000000
290  parame(i,1) = 4.81897145432221
291  parame(i,2) = 3.47128575274660
292  parame(i,3) = 266.936967922521
293  CASE ('methane')
294  mm(i) = 16.043
295  parame(i,1) = 1.0
296  parame(i,2) = 3.70388767
297  parame(i,3) = 150.033987
298  ! LLi(i) = 1.185*parame(i,2)
299  ! phi_criti(i)= 11.141
300  ! chap(i) = 0.787
301  lli(i) = 1.398*parame(i,2)
302  phi_criti(i)= 16.01197
303  chap(i) = 0.6
304  IF (pol == 2) parame(i,11)= 2.593
305  ! --- adjusted to Tc, Pc und omega ---
306  ! mm(i) = 16.0430000000000
307  ! parame(i,1) = 1.03353666429362
308  ! parame(i,2) = 3.64824920605089
309  ! parame(i,3) = 147.903953522994
310  lli(i) = 2.254442763775*parame(i,2)
311  phi_criti(i)= 42.060975627454
312  chap(i) = 0.704895924
313  lli(i) = 1.935801125833*parame(i,2)
314  phi_criti(i)= 26.363325937261
315  chap(i) = 0.700112854298
316  lli(i) = 2.610103087662*parame(i,2)
317  phi_criti(i)= 38.192854403173
318  chap(i) = 0.812100472735
319  ! 2.122960316503 34.937141524804 0.734513223627
320  ! 2.082897379591 33.036391564859 0.877578492999
321  CASE ('ethane')
322  mm(i) = 30.070
323  parame(i,1) = 1.60684
324  parame(i,2) = 3.52059
325  parame(i,3) = 191.4238
326  lli(i) = 1.40*parame(i,2)
327  phi_criti(i)= 15.38
328  chap(i) = 0.520
329  IF (pol == 2) parame(i,11)= 4.3
330  ! --- adjusted to Tc, Pc und omega ---
331  ! mm(i) = 30.069
332  ! parame(i,1) = 1.74034548122
333  ! parame(i,2) = 3.4697441893134
334  ! parame(i,3) = 181.90770083591
335  IF (pol >= 1) mm(i) = 30.0700000000000
336  IF (pol >= 1) parame(i,1) = mm(i)* 5.341907666260094e-002
337  IF (pol >= 1) parame(i,2) = 3.52104466654628
338  IF (pol >= 1) parame(i,3) = 191.449300423694
339  IF (pol >= 1) parame(i,7) = 0.650000000000000
340  IF (pol >= 1) lli(i) = 0.0
341  IF (pol >= 1) phi_criti(i)= 0.0
342  IF (pol >= 1) chap(i) = 0.0
343  CASE ('propane')
344  mm(i) = 44.096
345  parame(i,1) = mm(i)* .0453970622
346  parame(i,2) = 3.61835302
347  parame(i,3) = 208.110116
348  lli(i) = 1.8*parame(i,2)
349  phi_criti(i)= 21.0
350  chap(i) = 1.0
351  lli(i) = 1.63*parame(i,2)
352  phi_criti(i)= 20.37
353  chap(i) = 0.397
354  IF (pol == 2) parame(i,11)= 6.29
355  CASE ('butane')
356  mm(i) = 58.123
357  parame(i,1) = mm(i)* .0401146927
358  parame(i,2) = 3.70860139
359  parame(i,3) = 222.877405
360  lli(i) = 1.75*parame(i,2)
361  phi_criti(i)= 23.43
362  chap(i) = 0.304
363  ! LLi(i) = 1.942079633622*parame(i,2)
364  ! phi_criti(i)= 24.527323443155
365  ! chap(i) = 0.734064026277
366  ! LLi(i) = 1.515115760477*parame(i,2)
367  ! phi_criti(i)= 17.682929717796
368  ! chap(i) = 0.335848717079
369  IF (pol == 2) parame(i,11)= 8.2
370  ! --- adjusted to Tc, Pc und omega ---
371  ! mm(i) = 58.1230000000
372  ! parame(i,1) = 2.45352304112
373  ! parame(i,2) = 3.74239117802
374  ! parame(i,3) = 214.185157925
375  CASE ('pentane')
376  mm(i) = 72.146
377  parame(i,1) = mm(i)* .03727896
378  parame(i,2) = 3.77293174
379  parame(i,3) = 231.197015
380  IF (pol == 2) parame(i,11)= 9.99
381  CASE ('hexane')
382  mm(i) = 86.177
383  parame(i,1) = mm(i)* .0354812325
384  parame(i,2) = 3.79829291
385  parame(i,3) = 236.769054
386  lli(i) = 2.24*parame(i,2)
387  phi_criti(i)= 33.25
388  chap(i) = 0.205
389  IF (pol == 2) parame(i,11)= 11.9
390  CASE ('heptane')
391  mm(i) = 100.203
392  parame(i,1) = mm(i)* .034762384
393  parame(i,2) = 3.80487025
394  parame(i,3) = 238.400913
395  lli(i) = 2.35*parame(i,2)
396  phi_criti(i)= 38.10
397  chap(i) = 0.173
398  IF (pol == 2) parame(i,11)= 13.61
399  CASE ('octane')
400  mm(i) = 114.231
401  parame(i,1) = mm(i)* .0334228038
402  parame(i,2) = 3.83732677
403  parame(i,3) = 242.775853
404  ! LLi(i) = 2.0*parame(i,2)
405  ! phi_criti(i)= 18.75
406  ! chap(i) = 1.0
407  lli(i) = 2.63*parame(i,2)
408  phi_criti(i)= 42.06
409  chap(i) = 0.155
410  IF (pol == 2) parame(i,11)= 15.9
411  CASE ('nonane')
412  mm(i) = 128.25
413  parame(i,1) = mm(i)* .0328062594
414  parame(i,2) = 3.84483643
415  parame(i,3) = 244.508457
416  CASE ('decane')
417  mm(i) = 142.285
418  parame(i,1) = mm(i)* .03277373
419  parame(i,2) = 3.8384498
420  parame(i,3) = 243.866074
421  lli(i) = 1.845*parame(i,2)
422  phi_criti(i)= 21.27
423  chap(i) = 1.0
424  lli(i) = 2.68*parame(i,2)
425  phi_criti(i)= 45.0
426  chap(i) = 0.15
427  IF (pol == 2) parame(i,11)= 19.1
428  ! --- adjusted to Tc, Pc und omega ---
429  ! parame(i,1) = 4.794137228322
430  ! parame(i,2) = 4.030446690586
431  ! parame(i,3) = 236.5884493386
432  CASE ('dodecane')
433  mm(i) = 170.338
434  parame(i,1) = mm(i)* .0311484156
435  parame(i,2) = 3.89589236
436  parame(i,3) = 249.214532
437  CASE ('hexadecane')
438  mm(i) = 226.446
439  parame(i,1) = mm(i)* .0293593045
440  parame(i,2) = 3.95516743
441  parame(i,3) = 254.700131
442  CASE ('pentadecane')
443  mm(i) = 212.419
444  parame(i,1) = 6.2855
445  parame(i,2) = 3.9531
446  parame(i,3) = 254.14
447  CASE ('octadecane')
448  mm(i) = 254.5
449  parame(i,1) = 7.3271
450  parame(i,2) = 3.9668
451  parame(i,3) = 256.20
452  IF (pol == 2) parame(i,11)= 30.2
453  ! --- adjusted to Tc, Pc und omega ---
454  ! mm(i) = 226.446000000000
455  ! parame(i,1) = 6.66976520488694
456  ! parame(i,2) = 4.25025597912511
457  ! parame(i,3) = 249.582941976119
458  CASE ('eicosane')
459  mm(i) = 282.553
460  parame(i,1) = mm(i)* .0282572812
461  parame(i,2) = 3.98692612
462  parame(i,3) = 257.747939
463  CASE ('triacontane')
464  ! mm(i) = 422.822 ! polyethylene parameters
465  ! parame(i,1) = mm(i)*2.622E-2
466  ! parame(i,2) = 4.021767
467  ! parame(i,3) = 252.0
468  mm(i) = 422.822 ! param. by extrapolation of n-alkanes
469  parame(i,1) = mm(i)* 0.026922527
470  parame(i,2) = 4.007608009
471  parame(i,3) = 262.28622
472  CASE ('octaeicosane')
473  mm(i) = 395.0 ! param. by extrapolation of n-alkanes (sloppy!!)
474  parame(i,1) = mm(i)* 0.026922527
475  parame(i,2) = 4.007608009
476  parame(i,3) = 262.28622
477  CASE ('tetracontane')
478  ! mm(i) = 563.1 ! polyethylene parameters
479  ! parame(i,1) = mm(i)*2.622E-2
480  ! parame(i,2) = 4.021767
481  ! parame(i,3) = 252.0
482  mm(i) = 563.1 ! param. by extrapolation of n-alkanes
483  parame(i,1) = mm(i)*0.026287593
484  parame(i,2) = 4.023277
485  parame(i,3) = 264.10466
486  CASE ('isobutane')
487  mm(i) = 58.123
488  parame(i,1) = mm(i)* .0389105395
489  parame(i,2) = 3.75735249
490  parame(i,3) = 216.528584
491  CASE ('methylbutane') ! isopentane
492  mm(i) = 72.15
493  parame(i,1) = 2.5620
494  parame(i,2) = 3.8296
495  parame(i,3) = 230.75
496  CASE ('dimethylpropane') ! neopentane
497  mm(i) = 72.15
498  parame(i,1) = 2.3543
499  parame(i,2) = 3.9550
500  parame(i,3) = 225.69
501  CASE ('2-methylpentane')
502  mm(i) = 86.177
503  parame(i,1) = mm(i)* .0340166994
504  parame(i,2) = 3.85354665
505  parame(i,3) = 235.5801
506  CASE ('23-dimethylbutane')
507  mm(i) = 86.177
508  parame(i,1) = mm(i)* .0311599207
509  parame(i,2) = 3.9544545
510  parame(i,3) = 246.068188
511  CASE ('ethylene')
512  mm(i) = 28.05
513  parame(i,1) = mm(i)* .0567939013
514  parame(i,2) = 3.44499904
515  parame(i,3) = 176.468725
516  IF (pol >= 1) parame(i,1) = 1.5477 ! PCP-SAFT
517  IF (pol >= 1) parame(i,2) = 3.4475
518  IF (pol >= 1) parame(i,3) = 179.19
519  IF (pol >= 1) parame(i,7) = 1.9155
520  IF (pol == 2) parame(i,11)= 4.252
521  CASE ('propylene')
522  mm(i) = 42.081
523  parame(i,1) = mm(i)* .0465710324
524  parame(i,2) = 3.53559831
525  parame(i,3) = 207.189309
526  ! --- adjusted to Tc, Pc und omega ---
527  ! mm(i) = 42.081
528  ! parame(i,1) = 2.086735327675
529  ! parame(i,2) = 3.536779407969
530  ! parame(i,3) = 198.3529810625
531  CASE ('1-butene')
532  mm(i) = 56.107
533  ! parame(i,1) = mm(i)* 0.40752372E-01
534  parame(i,1) = 2.28649
535  parame(i,2) = 3.64306
536  parame(i,3) = 222.003
537  IF (pol == 2) parame(i,11)= 7.97
538  CASE ('1-pentene')
539  mm(i) = 70.134
540  parame(i,1) = 2.6006
541  parame(i,2) = 3.7399
542  parame(i,3) = 231.99
543  CASE ('1-hexene')
544  mm(i) = 84.616
545  parame(i,1) = mm(i)* .0352836857
546  parame(i,2) = 3.77529612
547  parame(i,3) = 236.810973
548  CASE ('1-octene')
549  mm(i) = 112.215
550  parame(i,1) = mm(i)* .033345175
551  parame(i,2) = 3.81329011
552  parame(i,3) = 243.017587
553  CASE ('2-butyne')
554  mm(i) = 54.090
555  parame(i,1) = 2.59601041
556  parame(i,2) = 3.34635221
557  parame(i,3) = 237.77296813
558  IF (pol >= 1) parame(i,1) = 2.877971
559  IF (pol >= 1) parame(i,2) = 3.22362803
560  IF (pol >= 1) parame(i,3) = 161.53695842
561  IF (pol >= 1) parame(i,6) = 3.957228
562  CASE ('cyclopentane')
563  mm(i) = 70.13
564  parame(i,1) = mm(i)* .0337262571
565  parame(i,2) = 3.71139254
566  parame(i,3) = 265.828755
567  CASE ('cyclohexane')
568  mm(i) = 84.147
569  parame(i,1) = mm(i)* .0300695505
570  parame(i,2) = 3.84990887
571  parame(i,3) = 278.108786
572  IF (pol == 2) parame(i,11)= 10.87
573  CASE ('toluene')
574  mm(i) = 92.141
575  parame(i,1) = mm(i)* .0305499338
576  parame(i,2) = 3.71689689
577  parame(i,3) = 285.68996
578  IF (pol == 2) parame(i,11)= 11.8
579  ! --- adjusted to Tc, Pc und omega ---
580  ! mm(i) = 92.141
581  ! parame(i,1) = 3.002119827762
582  ! parame(i,2) = 3.803702734224
583  ! parame(i,3) = 271.9428642880
584  CASE ('m-xylene')
585  mm(i) = 106.167
586  parame(i,1) = mm(i)* .030011086
587  parame(i,2) = 3.75625585
588  parame(i,3) = 283.977525
589  CASE ('o-xylene')
590  mm(i) = 106.167
591  parame(i,1) = mm(i)* .0295409161
592  parame(i,2) = 3.76000631
593  parame(i,3) = 291.049123
594  CASE ('thf')
595  mm(i) = 72.1057000000000
596  ! parame(i,1) = mm(i)* 0.34311391E-01
597  parame(i,1) = 2.47404685540709
598  parame(i,2) = 3.51369375633677
599  parame(i,3) = 274.181927093696
600  parame(i,6) = 1.63100000000000
601  CASE ('co2')
602  mm(i) = 44.01
603  parame(i,1) = mm(i)* .0470968503
604  parame(i,2) = 2.7851954
605  parame(i,3) = 169.207418
606  IF (pol >= 1) parame(i,1) = mm(i)* 3.438191426159075e-002
607  IF (pol >= 1) parame(i,2) = 3.18693935424469
608  IF (pol >= 1) parame(i,3) = 163.333232725156
609  IF (pol >= 1) parame(i,7) = 4.400000000000
610  IF (pol >= 1) lli(i) = 1.472215*parame(i,2)
611  IF (pol >= 1) phi_criti(i)= 17.706567
612  IF (pol >= 1) chap(i) = 0.5
613  IF (pol == 2) parame(i,11)= 2.911
614  CASE ('co')
615  IF (pol /= 1) write (*,*) 'parameters for co missing'
616  IF (pol /= 1) stop 5
617  IF (pol >= 1) mm(i) = 28.01
618  IF (pol >= 1) parame(i,1) = mm(i)* 5.126059746332587e-002 ! 1.43580933494776
619  IF (pol >= 1) parame(i,2) = 3.13556624711756
620  IF (pol >= 1) parame(i,3) = 87.7191028693595
621  IF (pol >= 1) parame(i,6) = 0.1098
622  CASE ('n2')
623  mm(i) = 28.01
624  parame(i,1) = mm(i)* .0430301713
625  parame(i,2) = 3.3129702
626  parame(i,3) = 90.9606924
627  IF (pol >= 1) parame(i,1) = mm(i)* 3.971157114787596e-002
628  IF (pol >= 1) parame(i,2) = 3.42116853868336
629  IF (pol >= 1) parame(i,3) = 92.3972606842862
630  IF (pol >= 1) parame(i,7) = 1.52000000000000
631  IF (pol >= 1) lli(i) = 1.5188*parame(i,2)
632  IF (pol >= 1) phi_criti(i)= 19.9247
633  IF (pol >= 1) chap(i) = 0.375
634  ! better RGT-results came later, with: 1.5822 21.201 0.3972
635  CASE ('o2')
636  mm(i) = 32.05
637  parame(i,1) = mm(i)* .0353671563
638  parame(i,2) = 3.19465166
639  parame(i,3) = 114.430197
640  CASE ('hydrogen')
641  mm(i) = 2.016
642  parame(i,1) = mm(i)* .258951975
643  parame(i,2) = 4.43304935
644  parame(i,3) = 29.6509579
645 
646  mm(i) = 2.016
647  parame(i,1) = 1.0
648  parame(i,2) = 2.915
649  parame(i,3) = 38.0
650 
651  ! mm(i) = 2.016 ! Ghosh et al. 2003
652  ! parame(i,1) = 1.0
653  ! parame(i,2) = 2.986
654  ! parame(i,3) = 19.2775
655  CASE ('argon')
656  ! mm(i) = 39.948 ! adjusted m !!
657  ! parame(i,1) = 0.9285
658  ! parame(i,2) = 3.4784
659  ! parame(i,3) = 122.23
660  mm(i) = 39.948 ! enforced m=1 !!
661  parame(i,1) = 1.0
662  parame(i,2) = 3.3658
663  parame(i,3) = 118.34
664  IF (pol == 2) parame(i,11)= 1.6411
665  CASE ('xenon')
666  mm(i) = 131.29
667  parame(i,1) = 1.0
668  parame(i,2) = 3.93143
669  parame(i,3) = 227.749
670  CASE ('chlorine') ! Cl2
671  mm(i) = 70.906
672  parame(i,1) = 1.5514
673  parame(i,2) = 3.3672
674  parame(i,3) = 265.67
675  CASE ('SF6')
676  mm(i) = 146.056 ! adjusted m !!
677  parame(i,1) = 2.48191
678  parame(i,2) = 3.32727
679  parame(i,3) = 161.639
680  ! mm(i) = 146.056 ! enforced m=1 !!
681  ! parame(i,1) = 1.0
682  ! parame(i,2) = 4.55222
683  ! parame(i,3) = 263.1356
684  CASE ('benzene')
685  mm(i) = 78.114
686  parame(i,1) = mm(i)* .0315590546
687  parame(i,2) = 3.64778975
688  parame(i,3) = 287.354574
689  IF (pol >= 1) mm(i) = 78.114 ! PCP-SAFT with m=2 in QQ term
690  IF (pol >= 1) parame(i,1) = mm(i)* 2.932783311e-2 ! = 2.29091435590515
691  IF (pol >= 1) parame(i,2) = 3.7563854
692  IF (pol >= 1) parame(i,3) = 294.06253
693  IF (pol >= 1) parame(i,7) = 5.5907
694  CASE ('ethylbenzene')
695  mm(i) = 106.167
696  parame(i,1) = mm(i)* .0290120497
697  parame(i,2) = 3.79741116
698  parame(i,3) = 287.348098
699  IF (pol == 2) parame(i,11)= 13.3
700  CASE ('propylbenzene')
701  mm(i) = 120.194
702  parame(i,1) = mm(i)* .0278171627
703  parame(i,2) = 3.8437772
704  parame(i,3) = 288.128269
705  CASE ('n-butylbenzene')
706  mm(i) = 134.221
707  parame(i,1) = mm(i)* .0280642225
708  parame(i,2) = 3.87267961
709  parame(i,3) = 283.072331
710  CASE ('tetralin')
711  mm(i) = 132.205
712  parame(i,1) = mm(i)* .0250640795
713  parame(i,2) = 3.87498866
714  parame(i,3) = 325.065688
715  CASE ('methylcyclohexane')
716  mm(i) = 98.182
717  parame(i,1) = mm(i)* .0271259953
718  parame(i,2) = 3.99931892
719  parame(i,3) = 282.334148
720  IF (pol == 2) parame(i,11)= 13.1
721  CASE ('methylcyclopentane')
722  mm(i) = 84.156
723  parame(i,1) = mm(i)* .0310459009
724  parame(i,2) = 3.82534693
725  parame(i,3) = 265.122799
726  CASE ('acetone')
727  mm(i) = 58.0800000000000 ! PC-SAFT
728  parame(i,1) = mm(i)* 4.870380408159182e-002 ! =2.82871694105885
729  parame(i,2) = 3.24969003020675
730  parame(i,3) = 250.262241927379
731  lli(i) = 2.0021*parame(i,2)
732  phi_criti(i)= 21.336
733  chap(i) = 0.24931
734  IF (pol >= 1) mm(i) = 58.0800000000000 ! PCP-SAFT
735  IF (pol >= 1) parame(i,1) = mm(i)* 4.725811736856114e-002 ! =2.74475145676603
736  IF (pol >= 1) parame(i,2) = 3.27423145271184
737  IF (pol >= 1) parame(i,3) = 232.990879135326
738  IF (pol >= 1) parame(i,6) = 2.88000000000000
739  IF (pol >= 1) lli(i) = 2.0641*parame(i,2)
740  IF (pol >= 1) phi_criti(i)= 28.1783
741  IF (pol >= 1) chap(i) = 0.22695
742  IF (pol >= 2) mm(i) = 58.0800000000000 ! PCIP-SAFT
743  IF (pol >= 2) parame(i,1) = mm(i)* 4.902301475689938e-002 ! =2.84725669708072
744  IF (pol >= 2) parame(i,2) = 3.23880349104868
745  IF (pol >= 2) parame(i,3) = 220.884202656054
746  IF (pol >= 2) parame(i,6) = 2.88000000000000
747  IF (pol == 2) parame(i,11)= 6.40000000000000
748  ! IF (pol >= 1) mm(i) = 58.0800000000000 ! PCP-SAFT (with more emphasis on crit. pt.)
749  ! IF (pol >= 1) parame(i,1) = 2.79925169706703
750  ! IF (pol >= 1) parame(i,2) = 3.26496723061544
751  ! IF (pol >= 1) parame(i,3) = 221.426206364920
752  ! IF (pol >= 1) parame(i,6) = 3.22546611481946
753  CASE ('butanone')
754  mm(i) = 72.1066 ! PC-SAFT
755  parame(i,1) = mm(i)* 4.264192830122321e-002 ! =3.07476446724498
756  parame(i,2) = 3.39324011060028
757  parame(i,3) = 252.267273608975
758  IF (pol >= 1) mm(i) = 72.1066 ! PCP-SAFT
759  IF (pol >= 1) parame(i,1) = mm(i)* 4.137668924230600e-002 ! =2.98353238051926
760  IF (pol >= 1) parame(i,2) = 3.42393701353423
761  IF (pol >= 1) parame(i,3) = 244.994381354681
762  IF (pol >= 1) parame(i,6) = 2.78000000000000
763  IF (pol >= 2) mm(i) = 72.1066 ! PCIP-SAFT
764  IF (pol >= 2) parame(i,1) = mm(i)* 4.254697075199448e-002 ! =3.06791740122577
765  IF (pol >= 2) parame(i,2) = 3.39138375903252
766  IF (pol >= 2) parame(i,3) = 236.527763837528
767  IF (pol >= 2) parame(i,6) = 2.78000000000000
768  IF (pol == 2) parame(i,11)= 8.13000000000000
769  CASE ('2-pentanone')
770  ! mm(i) = 86.134 ! PC-SAFT
771  ! parame(i,1) = mm(i)* 3.982654501296355E-002 ! =3.43041962814660
772  ! parame(i,2) = 3.46877976946838
773  ! parame(i,3) = 249.834724442656
774  ! mm(i) = 86.134 ! PCP-SAFT
775  ! parame(i,1) = mm(i)* 3.893594769994072E-002 ! =3.35370891918669
776  ! parame(i,2) = 3.49417356096593
777  ! parame(i,3) = 246.656329096835
778  ! parame(i,6) = 2.70000000000000
779  mm(i) = 86.134 ! PCIP-SAFT
780  parame(i,1) = mm(i)* 3.973160761515879e-002 ! =3.42224229032409
781  parame(i,2) = 3.46827593107280
782  parame(i,3) = 240.904278156822
783  parame(i,6) = 2.70000000000000
784  IF (pol == 2) parame(i,11)= 9.93000000000000
785  CASE ('3-pentanone')
786  mm(i) = 86.134 ! PC-SAFT
787  parame(i,1) = 3.36439508013322
788  parame(i,2) = 3.48770251979329
789  parame(i,3) = 252.695415552376
790  IF (pol >= 1) mm(i) = 86.134 ! PCP-SAFT
791  IF (pol >= 1) parame(i,1) = 3.27863398611842
792  IF (pol >= 1) parame(i,2) = 3.51592571835030
793  IF (pol >= 1) parame(i,3) = 248.690775540981
794  IF (pol >= 1) parame(i,6) = 2.82000000000000
795  IF (pol == 2) mm(i) = 86.134 ! PCIP-SAFT
796  IF (pol == 2) parame(i,1) = 3.34821857026283
797  IF (pol == 2) parame(i,2) = 3.48903345340516
798  IF (pol == 2) parame(i,3) = 242.314578558329
799  IF (pol == 2) parame(i,6) = 2.82000000000000
800  IF (pol == 2) parame(i,11)= 9.93000000000000
801  CASE ('2-octanone')
802  mm(i) = 128.212040000000
803  parame(i,1) = 4.32004934535641
804  parame(i,2) = 3.68827454027963
805  parame(i,3) = 257.552579277391
806  CASE ('cyclohexanone') ! from DIPPR
807  ! IF (pol.GE.1) mm(i) = 98.1430 ! PCP-SAFT
808  ! IF (pol.GE.1) parame(i,1) = 3.084202
809  ! IF (pol.GE.1) parame(i,2) = 3.613681
810  ! IF (pol.GE.1) parame(i,3) = 286.15865
811  ! IF (pol.GE.1) parame(i,6) = 3.087862
812  IF (pol >= 1) mm(i) = 98.1500000000000
813  IF (pol >= 1) parame(i,1) = 2.72291913132818
814  IF (pol >= 1) parame(i,2) = 3.79018433908522
815  IF (pol >= 1) parame(i,3) = 314.772193827344
816  IF (pol >= 1) parame(i,6) = 3.24600000000000
817  IF (pol /= 1) WRITE (*,*) 'no non-polar param. for cyclohexanone'
818  IF (pol /= 1) stop
819  CASE ('propanal')
820  mm(i) = 58.08 ! PC-SAFT
821  parame(i,1) = 2.67564746980910
822  parame(i,2) = 3.26295953984941
823  parame(i,3) = 251.888982765626
824  IF (pol >= 1) mm(i) = 58.08 ! PCP-SAFT
825  IF (pol >= 1) parame(i,1) = 2.60007872084995
826  IF (pol >= 1) parame(i,2) = 3.28720732189761
827  IF (pol >= 1) parame(i,3) = 235.205188090107
828  IF (pol >= 1) parame(i,6) = 2.72000000000000
829  IF (pol >= 2) mm(i) = 58.08 ! PCIP-SAFT
830  IF (pol >= 2) parame(i,1) = 2.72471167411028
831  IF (pol >= 2) parame(i,2) = 3.24781643022922
832  IF (pol >= 2) parame(i,3) = 221.642071811094
833  IF (pol >= 2) parame(i,6) = 2.72000000000000
834  IF (pol >= 2) parame(i,11)= 6.50000000000000
835  CASE ('butanal')
836  mm(i) = 72.1066000000000 ! PC-SAFT
837  parame(i,1) = 2.96824823599784
838  parame(i,2) = 3.44068916025889
839  parame(i,3) = 253.929404992884
840  IF (pol >= 1) mm(i) = 72.1066000000000 ! PCP-SAFT
841  IF (pol >= 1) parame(i,1) = 2.86783706423953
842  IF (pol >= 1) parame(i,2) = 3.47737904036296
843  IF (pol >= 1) parame(i,3) = 247.543312127310
844  IF (pol >= 1) parame(i,6) = 2.72000000000000
845  CASE ('dmso')
846  mm(i) = 78.1300000000000 ! PC-SAFT
847  parame(i,1) = 2.92225114054231
848  parame(i,2) = 3.27780791606297
849  parame(i,3) = 355.688793038512
850  IF (pol >= 1) mm(i) = 78.1300000000000 ! PCP-SAFT
851  IF (pol >= 1) parame(i,1) = 3.02433694138348
852  IF (pol >= 1) parame(i,2) = 3.24270742566613
853  IF (pol >= 1) parame(i,3) = 309.357476696679
854  IF (pol >= 1) parame(i,6) = 3.96000000000000
855  IF (pol >= 2) mm(i) = 78.1300000000000 ! PCIP-SAFT
856  IF (pol >= 2) parame(i,1) = 3.19078234633277
857  IF (pol >= 2) parame(i,2) = 3.19778269816832
858  IF (pol >= 2) parame(i,3) = 286.337981216861
859  IF (pol >= 2) parame(i,6) = 3.96000000000000
860  IF (pol >= 2) parame(i,11)= 7.97000000000000
861  CASE ('acetone_JC') ! Jog-Chapman
862  ! mm(i) = 58.0800000000000 ! Dominik et al.2005
863  ! parame(i,1) = 2.221
864  ! parame(i,2) = 3.607908
865  ! parame(i,3) = 259.99
866  ! parame(i,6) = 2.7
867  ! parame(i,8) = 0.2258
868  ! mm(i) = 58.0800000000000
869  ! parame(i,1) = mm(i)* 3.556617369195472E-002
870  ! parame(i,2) = 3.58780367502515
871  ! parame(i,3) = 273.025100470307
872  ! parame(i,6) = 2.70000000000000
873  ! parame(i,8) = 0.229800000000000
874 
875  mm(i) = 58.08 ! Tumakaka Sadowski 2004
876  parame(i,1) = mm(i)* 3.766e-2
877  parame(i,2) = 3.6028
878  parame(i,3) = 245.49
879  parame(i,6) = 2.72
880  parame(i,8) = 0.2969
881  ! mm(i) = 58.0800000000000 ! no adjust. DD-param.
882  ! parame(i,1) = 1.87041620247774
883  ! parame(i,2) = 3.79783535570774
884  ! parame(i,3) = 208.885730881588
885  ! parame(i,6) = 2.88000000000000
886  ! parame(i,8) = 1.0/parame(i,1)
887  WRITE (*,*) 'caution: parame(i,8) is now used for branching'
888  stop
889  kij(1,2) = -0.005
890  kij(2,1)=kij(1,2)
891  CASE ('acetone_SF') ! Saager-Fischer
892  mm(i) = 58.08
893  parame(i,1) = mm(i)* 4.603296414764944e-002
894  parame(i,2) = 3.29454924451643
895  parame(i,3) = 221.052649057645
896  parame(i,6) = 2.70000000000000
897  parame(i,8) = 0.625410000000000
898  mm(i) = 58.08 ! form as expected from me - no DD-param adjusted.dat
899  parame(i,1) = mm(i)* 4.364264724158790e-002 ! =2.53476495179143
900  parame(i,2) = 3.37098670735567
901  parame(i,3) = 254.366379701851
902  parame(i,6) = 2.88000000000000
903  ! mm(i) = 58.08 ! form as expected but w/ sumseg/1.5 - no DD-param adjusted.dat
904  ! parame(i,1) = mm(i)* 4.694644361257521E-002 ! =2.72664944501837
905  ! parame(i,2) = 3.27842292595463
906  ! parame(i,3) = 238.398883501772
907  ! parame(i,6) = 2.88000000000000
908  ! mm(i) = 58.08 ! form as expected but w/ sumseg/1.5 and fdd*sumseg- no DD-param adjusted.dat
909  ! parame(i,1) = mm(i)* 4.458214655521766E-002 ! =2.58933107192704
910  ! parame(i,2) = 3.32050824493493
911  ! parame(i,3) = 218.285994651271
912  ! parame(i,6) = 2.88000000000000
913  WRITE (*,*) 'caution: parame(i,8) is now used for branching'
914  stop
915  kij(1,2) = 0.035
916  kij(2,1)=kij(1,2)
917  CASE ('ethylacetate_JC') ! Jog-Chapman
918  ! mm(i) = 88.11
919  ! parame(i,1) = 2.7481
920  ! parame(i,2) = 3.6511
921  ! parame(i,3) = 236.99
922  ! parame(i,6) = 1.84
923  ! parame(i,8) = 0.5458
924  mm(i) = 88.1060000000000
925  parame(i,1) = mm(i)* 0.03117 ! 2.74626402
926  parame(i,2) = 3.6493
927  parame(i,3) = 236.75
928  parame(i,6) = 1.8
929  parame(i,8) = 0.5462
930  CASE ('ethylacetate_SF') ! Saager-Fischer
931  mm(i) = 88.106
932  parame(i,1) = mm(i)* 3.564165384763394e-002
933  parame(i,2) = 3.447379322
934  parame(i,3) = 226.0930487
935  parame(i,6) = 1.8
936  parame(i,8) = 0.849967000000000
937  WRITE (*,*) 'caution: parame(i,8) is now used for branching'
938  stop
939  CASE ('12po_JC') ! Jog-Chapman
940  mm(i) = 58.08
941  parame(i,1) = 2.0105
942  parame(i,2) = 3.6095
943  parame(i,3) = 258.82
944  parame(i,6) = 2.0
945  parame(i,8) = 0.3979
946  WRITE (*,*) 'caution: parame(i,8) is now used for branching'
947  stop
948  CASE ('12po_SF') ! Saager-Fischer
949  mm(i) = 58.08
950  parame(i,1) = 2.1341
951  parame(i,2) = 3.4739
952  parame(i,3) = 252.95
953  parame(i,6) = 2.0
954  parame(i,8) = 0.916
955  WRITE (*,*) 'caution: parame(i,8) is now used for branching'
956  stop
957  CASE ('acrylonitrile')
958  IF (pol >= 2) mm(i) = 53.06 ! PCIP-SAFT
959  IF (pol >= 2) parame(i,1) = 2.168
960  IF (pol >= 2) parame(i,2) = 3.575
961  IF (pol >= 2) parame(i,3) = 214.83
962  IF (pol >= 2) parame(i,6) = 3.91
963  IF (pol == 2) parame(i,11)= 8.04
964  IF (pol >= 2) mm(i) = 53.0000000000000 ! second parameter set ??
965  IF (pol >= 2) parame(i,1) = 2.45403467006041
966  IF (pol >= 2) parame(i,2) = 3.41276825781723
967  IF (pol >= 2) parame(i,3) = 195.194353082408
968  IF (pol >= 2) parame(i,6) = 3.91000000000000
969  IF (pol == 2) parame(i,11)= 8.04000000000000
970  CASE ('butyronitrile')
971  ! mm(i) = 69.11
972  ! parame(i,1) = 2.860
973  ! parame(i,2) = 3.478
974  ! parame(i,3) = 253.21
975  ! parame(i,6) = 4.07
976  mm(i) = 69.11
977  parame(i,1) = 2.989
978  parame(i,2) = 3.441
979  parame(i,3) = 234.04
980  parame(i,6) = 4.07
981  IF (pol == 2) parame(i,11)= 8.4
982  CASE ('propionitrile')
983  mm(i) = 55.079 ! PC-SAFT
984  parame(i,1) = 2.66211021227108
985  parame(i,2) = 3.34032231132738
986  parame(i,3) = 294.078737359580
987  IF (pol >= 1) mm(i) = 55.079 ! PCP-SAFT
988  IF (pol >= 1) parame(i,1) = 2.50958981615666
989  IF (pol >= 1) parame(i,2) = 3.39806320429568
990  IF (pol >= 1) parame(i,3) = 239.152759066148
991  IF (pol >= 1) parame(i,6) = 4.05000000000000
992  IF (pol >= 2) mm(i) = 55.079 ! PCIP-SAFT
993  IF (pol >= 2) parame(i,1) = 2.54684827683436
994  IF (pol >= 2) parame(i,2) = 3.41240089912190
995  IF (pol >= 2) parame(i,3) = 218.299491580335
996  IF (pol >= 2) parame(i,6) = 4.05000000000000
997  IF (pol == 2) parame(i,11)= 6.24000000000000
998  ! IF (pol.GE.2) mm(i) = 55.079 ! PCIP-SAFT my_DD adjusted
999  ! IF (pol.GE.2) parame(i,1) = 2.61175151088002
1000  ! IF (pol.GE.2) parame(i,2) = 3.37194293181453
1001  ! IF (pol.GE.2) parame(i,3) = 233.346110749402
1002  ! IF (pol.GE.2) parame(i,6) = 3.74682245835235
1003  ! IF (pol.EQ.2) parame(i,11)= 6.24000000000000
1004  CASE ('nitromethane')
1005  mm(i) = 61.04 ! PC-SAFT
1006  parame(i,1) = 2.58429167547409
1007  parame(i,2) = 3.10839592337018
1008  parame(i,3) = 310.694151426943
1009  IF (pol >= 1) mm(i) = 61.04 ! PCP-SAFT
1010  IF (pol >= 1) parame(i,1) = 2.55847635262615
1011  IF (pol >= 1) parame(i,2) = 3.10129282495975
1012  IF (pol >= 1) parame(i,3) = 256.456941430554
1013  IF (pol >= 1) parame(i,6) = 3.46000000000000
1014  IF (pol >= 2) mm(i) = 61.04 ! PCIP-SAFT
1015  IF (pol >= 2) parame(i,1) = 2.68229497771588
1016  IF (pol >= 2) parame(i,2) = 3.10654492320028
1017  IF (pol >= 2) parame(i,3) = 225.973607468282
1018  IF (pol >= 2) parame(i,6) = 3.46000000000000
1019  IF (pol >= 2) parame(i,11)= 7.37000000000000
1020  CASE ('nitroethane')
1021  mm(i) = 75.067 ! PC-SAFT
1022  parame(i,1) = 3.01767629617259
1023  parame(i,2) = 3.21364231060938
1024  parame(i,3) = 286.571650044235
1025  IF (pol >= 1) mm(i) = 75.067 ! PCP-SAFT
1026  IF (pol >= 1) parame(i,1) = 2.94901220582233
1027  IF (pol >= 1) parame(i,2) = 3.23117331990738
1028  IF (pol >= 1) parame(i,3) = 265.961000131109
1029  IF (pol >= 1) parame(i,6) = 3.23000000000000
1030  IF (pol >= 2) mm(i) = 75.067 ! PCIP-SAFT
1031  IF (pol >= 2) parame(i,1) = 3.09101689452968
1032  IF (pol >= 2) parame(i,2) = 3.19364569858756
1033  IF (pol >= 2) parame(i,3) = 246.676040248662
1034  IF (pol >= 2) parame(i,6) = 3.23000000000000
1035  IF (pol >= 2) parame(i,11)= 9.63000000000000
1036  CASE ('acetonitrile')
1037  mm(i) = 41.052 ! PC-SAFT
1038  parame(i,1) = 2.32895689571957
1039  parame(i,2) = 3.18980108373791
1040  parame(i,3) = 311.307486044181
1041  IF (pol >= 1) mm(i) = 41.052 ! PCP-SAFT
1042  IF (pol >= 1) parame(i,1) = 2.15721401484941
1043  IF (pol >= 1) parame(i,2) = 3.27301469369132
1044  IF (pol >= 1) parame(i,3) = 216.888948676921
1045  IF (pol >= 1) parame(i,6) = 3.92520000000000
1046  IF (pol >= 2) mm(i) = 41.052 ! PCIP-SAFT
1047  IF (pol >= 2) parame(i,1) = 2.10426253849664
1048  IF (pol >= 2) parame(i,2) = 3.39403305120647
1049  IF (pol >= 2) parame(i,3) = 199.070191065791
1050  IF (pol >= 2) parame(i,6) = 3.92520000000000
1051  IF (pol >= 2) parame(i,11)= 4.40000000000000
1052  ! IF (pol >= 2) mm(i) = 41.052 ! PCIP-SAFT my_DD adjusted
1053  ! IF (pol >= 2) parame(i,1) = 2.36268539768398
1054  ! IF (pol >= 2) parame(i,2) = 3.18554306395900
1055  ! IF (pol >= 2) parame(i,3) = 225.143934506015
1056  ! IF (pol >= 2) parame(i,6) = 3.43151866932598
1057  ! IF (pol >= 2) parame(i,11)= 4.40000000000000
1058  ! mm(i) = 41.053 ! PCP-SAFT dipole and quadrupole
1059  ! parame(i,1) = 1.79993
1060  ! parame(i,2) = 3.47366
1061  ! parame(i,3) = 211.001
1062  ! parame(i,6) = 3.93800
1063  ! parame(i,7) = 2.44000
1064  ! parame(i,11)= 0.0
1065  CASE ('dmf')
1066  mm(i) = 73.09 ! PC-SAFT
1067  parame(i,1) = 2.388
1068  parame(i,2) = 3.658
1069  parame(i,3) = 363.77
1070  IF (pol >= 1) mm(i) = 73.09 ! PCP-SAFT
1071  IF (pol >= 1) parame(i,1) = 2.269
1072  IF (pol >= 1) parame(i,2) = 3.714
1073  IF (pol >= 1) parame(i,3) = 331.56
1074  IF (pol >= 1) parame(i,6) = 3.82
1075  IF (pol >= 2) mm(i) = 73.09 ! PCIP-SAFT
1076  IF (pol >= 2) parame(i,1) = 2.375
1077  IF (pol >= 2) parame(i,2) = 3.667
1078  IF (pol >= 2) parame(i,3) = 308.42
1079  IF (pol >= 2) parame(i,6) = 3.82
1080  IF (pol >= 2) parame(i,11)= 7.81
1081  CASE ('chloroform')
1082  mm(i) = 119.377 ! PCIP-SAFT
1083  parame(i,1) = 2.5957
1084  parame(i,2) = 3.4299
1085  parame(i,3) = 264.664
1086  parame(i,6) = 1.04
1087  IF (pol == 2) parame(i,11)= 8.23
1088  CASE ('dimethyl-ether')
1089  mm(i) = 46.069 ! PC-SAFT
1090  parame(i,1) = 2.26234331
1091  parame(i,2) = 3.27664053
1092  parame(i,3) = 212.934324
1093  IF (pol >= 1) mm(i) = 46.06900000 ! PCP-SAFT
1094  IF (pol >= 1) parame(i,1) = 2.219164566
1095  IF (pol >= 1) parame(i,2) = 3.296939638
1096  IF (pol >= 1) parame(i,3) = 212.1048888
1097  IF (pol >= 1) parame(i,6) = 1.300000000
1098  IF (pol >= 2) mm(i) = 46.06900000 ! PCIP-SAFT
1099  IF (pol >= 2) parame(i,1) = 2.275432546
1100  IF (pol >= 2) parame(i,2) = 3.265847188
1101  IF (pol >= 2) parame(i,3) = 206.9045519
1102  IF (pol >= 2) parame(i,6) = 1.300000000
1103  IF (pol == 2) parame(i,11)= 5.290000000
1104  CASE ('methyl-ethyl-ether')
1105  mm(i) = 60.096
1106  parame(i,1) = mm(i)* .0442404671
1107  parame(i,2) = 3.37282595
1108  parame(i,3) = 216.010217
1109  IF (pol >= 1) mm(i) = 60.096 ! PCP-SAFT
1110  IF (pol >= 1) parame(i,1) = 2.6425218483
1111  IF (pol >= 1) parame(i,2) = 3.3793846539
1112  IF (pol >= 1) parame(i,3) = 215.78717386
1113  IF (pol >= 1) parame(i,6) = 1.1700000000
1114  IF (pol >= 2) mm(i) = 60.096 ! PICP-SAFT
1115  IF (pol >= 2) parame(i,1) = 2.6790914671
1116  IF (pol >= 2) parame(i,2) = 3.3610534228
1117  IF (pol >= 2) parame(i,3) = 212.87191199
1118  IF (pol >= 2) parame(i,6) = 1.1700000000
1119  IF (pol >= 2) parame(i,11)= 7.9300000000
1120  CASE ('diethyl-ether')
1121  mm(i) = 74.123 ! PC-SAFT
1122  parame(i,1) = 3.0368496
1123  parame(i,2) = 3.4856955
1124  parame(i,3) = 217.64113
1125  IF (pol >= 1) mm(i) = 74.123 ! PCP-SAFT as published 2006
1126  IF (pol >= 1) parame(i,1) = 2.97256367
1127  IF (pol >= 1) parame(i,2) = 3.5126868769
1128  IF (pol >= 1) parame(i,3) = 219.52737657
1129  IF (pol >= 1) parame(i,6) = 1.1500000000
1130  IF (pol >= 1) mm(i) = 74.123 ! PCP-SAFT after using data from DDB
1131  IF (pol >= 1) parame(i,1) = 2.9528473413
1132  IF (pol >= 1) parame(i,2) = 3.5205207103
1133  IF (pol >= 1) parame(i,3) = 220.29852329
1134  IF (pol >= 1) parame(i,6) = 1.1500000000
1135  IF (pol >= 2) mm(i) = 74.123 ! PCIP-SAFT
1136  IF (pol >= 2) parame(i,1) = 2.9956379
1137  IF (pol >= 2) parame(i,2) = 3.501724569
1138  IF (pol >= 2) parame(i,3) = 217.8941822
1139  IF (pol >= 2) parame(i,6) = 1.15
1140  IF (pol == 2) parame(i,11)= 8.73
1141  CASE ('dipropyl-ether')
1142  mm(i) = 102.17 ! PC-SAFT
1143  parame(i,1) = 3.600
1144  parame(i,2) = 3.662
1145  parame(i,3) = 230.38
1146  IF (pol >= 1) mm(i) = 102.17 ! PCP-SAFT
1147  IF (pol >= 1) parame(i,1) = 3.597
1148  IF (pol >= 1) parame(i,2) = 3.663
1149  IF (pol >= 1) parame(i,3) = 230.32
1150  IF (pol >= 1) parame(i,6) = 1.21
1151  IF (pol >= 2) mm(i) = 102.17 ! PCIP-SAFT
1152  IF (pol >= 2) parame(i,1) = 3.613
1153  IF (pol >= 2) parame(i,2) = 3.657
1154  IF (pol >= 2) parame(i,3) = 229.32
1155  IF (pol >= 2) parame(i,6) = 1.21
1156  IF (pol == 2) parame(i,11)= 12.8
1157  CASE ('vinylacetate')
1158  mm(i) = 86.092
1159  parame(i,1) = mm(i)* .0374329292
1160  parame(i,2) = 3.35278602
1161  parame(i,3) = 240.492049
1162  CASE ('chloromethane') ! R40
1163  mm(i) = 50.488 ! PC-SAFT
1164  parame(i,1) = mm(i)* 0.039418879 ! 1.9902
1165  parame(i,2) = 3.1974
1166  parame(i,3) = 237.27
1167  IF (pol >= 1) mm(i) = 50.488 ! PCP-SAFT
1168  IF (pol >= 1) parame(i,1) = mm(i)* 0.035790801 ! 1.8070
1169  IF (pol >= 1) parame(i,2) = 3.3034
1170  IF (pol >= 1) parame(i,3) = 229.97
1171  IF (pol >= 1) parame(i,6) = 1.8963
1172  IF (pol >= 1) lli(i) = 1.67703*parame(i,2)
1173  IF (pol >= 1) phi_criti(i)= 20.75417
1174  IF (pol >= 1) chap(i) = 0.5
1175  IF (pol >= 2) mm(i) = 50.488 ! PCIP-SAFT
1176  IF (pol >= 2) parame(i,1) = mm(i)* 3.68559992e-2 ! 1.86078
1177  IF (pol >= 2) parame(i,2) = 3.275186
1178  IF (pol >= 2) parame(i,3) = 216.4621
1179  IF (pol >= 2) parame(i,6) = 1.8963
1180  IF (pol == 2) parame(i,11)= 4.72
1181  CASE ('fluoromethane') ! R41
1182  IF (pol /= 1) write (*,*) 'non-polar parameters missing for fluoromethane'
1183  IF (pol /= 1) stop 5
1184  IF (pol >= 1) mm(i) = 34.0329000000000
1185  IF (pol >= 1) parame(i,1) = 1.94494757526896
1186  IF (pol >= 1) parame(i,2) = 2.96858005012635
1187  IF (pol >= 1) parame(i,3) = 168.938697391009
1188  IF (pol >= 1) parame(i,6) = 1.57823038894029
1189  CASE ('dichloromethane') ! R30
1190  mm(i) = 84.932 ! PC-SAFT
1191  parame(i,1) = 2.3117
1192  parame(i,2) = 3.3161
1193  parame(i,3) = 270.98
1194  IF (pol >= 1) mm(i) = 84.932 ! PCP-SAFT
1195  IF (pol >= 1) parame(i,1) = 2.2687
1196  IF (pol >= 1) parame(i,2) = 3.3373
1197  IF (pol >= 1) parame(i,3) = 269.08
1198  IF (pol >= 1) parame(i,6) = 1.6
1199  IF (pol >= 2) mm(i) = 84.932 ! PCIP-SAFT
1200  IF (pol >= 2) parame(i,1) = 2.3435
1201  IF (pol >= 2) parame(i,2) = 3.2987
1202  IF (pol >= 2) parame(i,3) = 260.66
1203  IF (pol >= 2) parame(i,6) = 1.6
1204  IF (pol == 2) parame(i,11)= 6.48
1205  CASE ('difluoromethane') ! R32
1206  IF (pol /= 1) write (*,*) 'non-polar parameters missing for difluoromethane'
1207  IF (pol /= 1) stop 5
1208  IF (pol >= 1) mm(i) = 52.0236 ! PCP-SAFT
1209  IF (pol >= 1) parame(i,1) = mm(i)* 4.814700934384165e-002 ! 2.50478075530028
1210  IF (pol >= 1) parame(i,2) = 2.79365980535456
1211  IF (pol >= 1) parame(i,3) = 160.893555378523
1212  IF (pol >= 1) parame(i,6) = 1.97850000000000
1213  CASE ('trifluoromethane') ! R23
1214  IF (pol /= 1) write (*,*) 'non-polar parameters missing for trifluoromethane'
1215  IF (pol /= 1) stop 5
1216  IF (pol >= 1) mm(i) = 70.0138000000000
1217  IF (pol >= 1) parame(i,1) = 2.66039274225485
1218  IF (pol >= 1) parame(i,2) = 2.82905884530501
1219  IF (pol >= 1) parame(i,3) = 149.527709542333
1220  IF (pol >= 1) parame(i,6) = 1.339963415253999e-002
1221  CASE ('tetrachloromethane') ! R10
1222  mm(i) = 153.822
1223  parame(i,1) = mm(i)* .0150432213
1224  parame(i,2) = 3.81801454
1225  parame(i,3) = 292.838632
1226  CASE ('trichlorofluoromethane') ! R11
1227  IF (pol /= 1) write (*,*) 'non-polar parameters missing for trichlorofluoromethane'
1228  IF (pol /= 1) stop 5
1229  IF (pol >= 1) mm(i) = 137.368000000000
1230  IF (pol >= 1) parame(i,1) = 2.28793359008803
1231  IF (pol >= 1) parame(i,2) = 3.69013104930876
1232  IF (pol >= 1) parame(i,3) = 248.603173885090
1233  IF (pol >= 1) parame(i,6) = 0.23225538492979
1234  CASE ('chlorodifluoromethane') ! R22 ( CHClF2 or CHF2Cl)
1235  IF (pol /= 1) write (*,*) 'non-polar parameters missing for chlorodifluoromethane'
1236  IF (pol /= 1) stop 5
1237  IF (pol >= 1) mm(i) = 86.4684000000000
1238  IF (pol >= 1) parame(i,1) = 2.47218586047893
1239  IF (pol >= 1) parame(i,2) = 3.13845692489930
1240  IF (pol >= 1) parame(i,3) = 187.666355083434
1241  IF (pol >= 1) parame(i,6) = 1.04954264812860
1242  CASE ('chloroethane')
1243  mm(i) = 64.514
1244  parame(i,1) = mm(i)* .0350926868
1245  parame(i,2) = 3.41602397
1246  parame(i,3) = 245.42626
1247  CASE ('11difluoroethane')
1248  ! mm(i) = 66.0500000000000 ! PC-SAFT
1249  ! parame(i,1) = mm(i)* 4.109944338817734E-002
1250  ! parame(i,2) = 3.10257444633546
1251  ! parame(i,3) = 192.177159144029
1252  ! mm(i) = 66.05 ! PC-SAFT assoc
1253  ! parame(i,1)= 2.984947188
1254  ! parame(i,2)= 2.978630027
1255  ! parame(i,3)= 137.8192282
1256  ! nhb_typ(i) = 2
1257  ! nhb_no(i,1)= 1
1258  ! nhb_no(i,2)= 1
1259  ! eps_hb(i,i,1,2)= 823.3478288
1260  ! eps_hb(i,i,2,1)= 823.3478288
1261  ! eps_hb(i,i,1,1)= 0.0
1262  ! eps_hb(i,i,2,2)= 0.0
1263  ! kap_hb(i,i) = 0.96345994
1264  IF (pol >= 1) mm(i) = 66.0500000000000 ! PCP-SAFT
1265  IF (pol >= 1) parame(i,1) = mm(i)* 3.949665745363346e-002 ! =2.60875422481249
1266  IF (pol >= 1) parame(i,2) = 3.13758353925036
1267  IF (pol >= 1) parame(i,3) = 179.517952627836
1268  IF (pol >= 1) parame(i,6) = 2.27000000000000
1269  IF (pol >= 1) lli(i) = 2.03907*parame(i,2)
1270  IF (pol >= 1) phi_criti(i)= 26.5
1271  IF (pol >= 1) chap(i) = 0.4
1272  IF (pol >= 2) mm(i) = 66.0500000000000 ! PCIP-SAFT
1273  IF (pol >= 2) parame(i,1) = mm(i)* 4.093647666154238e-002 ! =2.70385428349487
1274  IF (pol >= 2) parame(i,2) = 3.10437129415885
1275  IF (pol >= 2) parame(i,3) = 170.464400902455
1276  IF (pol >= 2) parame(i,6) = 2.27000000000000
1277  IF (pol == 2) parame(i,11)= 5.01000000000000
1278  CASE ('1-chlorobutane')
1279  mm(i) = 92.568
1280  parame(i,1) = mm(i)* .0308793201
1281  parame(i,2) = 3.64240187
1282  parame(i,3) = 258.655298
1283  CASE ('chlorobenzene')
1284  ! mm(i) = 112.558
1285  ! parame(i,1) = mm(i)* .0235308686
1286  ! parame(i,2) = 3.75328494
1287  ! parame(i,3) = 315.039018
1288  mm(i) = 112.558 ! PCIP-SAFT
1289  parame(i,1) = mm(i)* 0.023824167 ! =2.6816
1290  parame(i,2) = 3.7352
1291  parame(i,3) = 308.82
1292  parame(i,6) = 1.69
1293  IF (pol == 2) parame(i,11)= 14.1
1294  CASE ('styrene')
1295  mm(i) = 104.150
1296  parame(i,1) = mm(i)* 2.9124104853e-2
1297  parame(i,2) = 3.760233548
1298  parame(i,3) = 298.51287564
1299  CASE ('methylmethanoate')
1300  mm(i) = 60.053
1301  parame(i,1) = mm(i)* .0446000264
1302  parame(i,2) = 3.08753499
1303  parame(i,3) = 242.626755
1304  IF (pol >= 1) mm(i) = 60.053 ! PCP-SAFT
1305  IF (pol >= 1) parame(i,1) = mm(i)* 4.366991153963102e-002 ! =2.62250919768946
1306  IF (pol >= 1) parame(i,2) = 3.10946396964
1307  IF (pol >= 1) parame(i,3) = 239.051951942
1308  IF (pol >= 1) parame(i,6) = 1.77
1309  IF (pol >= 2) mm(i) = 60.053 ! PCIP-SAFT
1310  IF (pol >= 2) parame(i,1) = mm(i)* 4.492572388931002e-2 ! 2.69792449
1311  IF (pol >= 2) parame(i,2) = 3.078467837
1312  IF (pol >= 2) parame(i,3) = 232.1842551
1313  IF (pol >= 2) parame(i,6) = 1.77
1314  IF (pol == 2) parame(i,11)= 5.05
1315  CASE ('ethylmethanoate')
1316  mm(i) = 74.079 ! PC-SAFT
1317  parame(i,1) = mm(i)* .03898009
1318  parame(i,2) = 3.31087192
1319  parame(i,3) = 246.465646
1320  IF (pol >= 1) mm(i) = 74.079 ! PCP-SAFT
1321  IF (pol >= 1) parame(i,1) = mm(i)* 3.825407152074255e-002 ! =2.83382336418509
1322  IF (pol >= 1) parame(i,2) = 3.33160046679
1323  IF (pol >= 1) parame(i,3) = 244.495680932
1324  IF (pol >= 1) parame(i,6) = 1.93000000000
1325  CASE ('propylmethanoate')
1326  mm(i) = 88.106
1327  parame(i,1) = mm(i)* .0364206062
1328  parame(i,2) = 3.41679642
1329  parame(i,3) = 246.457732
1330  IF (pol >= 1) mm(i) = 88.106
1331  IF (pol >= 1) parame(i,1) = mm(i)* 3.60050739149e-2 ! =3.17226304235232
1332  IF (pol >= 1) parame(i,2) = 3.42957609309
1333  IF (pol >= 1) parame(i,3) = 245.637644107
1334  IF (pol >= 1) parame(i,6) = 1.89
1335  CASE ('methylacetate')
1336  mm(i) = 74.079 ! PC-SAFT
1337  parame(i,1) = mm(i)* 4.286817177e-2 ! =3.175631296
1338  parame(i,2) = 3.18722021277843
1339  parame(i,3) = 234.106931032456
1340  IF (pol >= 1) mm(i) = 74.079 ! PCP-SAFT
1341  IF (pol >= 1) parame(i,1) = mm(i)* 4.228922065e-2 ! =3.132743176
1342  IF (pol >= 1) parame(i,2) = 3.2011401688
1343  IF (pol >= 1) parame(i,3) = 233.17562886
1344  IF (pol >= 1) parame(i,6) = 1.72
1345  IF (pol >= 2) mm(i) = 74.079 ! PCIP-SAFT
1346  IF (pol >= 2) parame(i,1) = mm(i)* 4.298900538e-2 ! =3.18458252
1347  IF (pol >= 2) parame(i,2) = 3.180642322
1348  IF (pol >= 2) parame(i,3) = 229.3132680
1349  IF (pol >= 2) parame(i,6) = 1.72
1350  IF (pol == 2) parame(i,11)= 6.94
1351  CASE ('ethylacetate')
1352  mm(i) = 88.106 ! PC-SAFT
1353  parame(i,1) = mm(i)* .0401464427 ! =3.537142481
1354  parame(i,2) = 3.30789258
1355  parame(i,3) = 230.800689
1356  IF (pol >= 1) mm(i) = 88.106 ! PCP-SAFT
1357  IF (pol >= 1) parame(i,1) = mm(i)* 0.039792575 ! =3.505964572
1358  IF (pol >= 1) parame(i,2) = 3.317655188
1359  IF (pol >= 1) parame(i,3) = 230.2434769
1360  IF (pol >= 1) parame(i,6) = 1.78
1361  IF (pol >= 2) mm(i) = 88.106 ! PCIP-SAFT
1362  IF (pol >= 2) parame(i,1) = mm(i)* 0.040270267 ! =3.548052143
1363  IF (pol >= 2) parame(i,2) = 3.302097562
1364  IF (pol >= 2) parame(i,3) = 227.5026191
1365  IF (pol >= 2) parame(i,6) = 1.78
1366  IF (pol == 2) parame(i,11)= 8.62
1367  CASE ('ethyl-propanoate')
1368  mm(i) = 102.133
1369  parame(i,1) = mm(i)* .0375692464
1370  parame(i,2) = 3.40306071
1371  parame(i,3) = 232.778374
1372  CASE ('propyl-ethanoate')
1373  mm(i) = 102.133
1374  parame(i,1) = mm(i)* .0370721275
1375  parame(i,2) = 3.42272266
1376  parame(i,3) = 235.758378
1377  IF (pol >= 1) mm(i) = 102.133 ! PCP-SAFT
1378  IF (pol >= 1) parame(i,1) = mm(i)* 3.687149995200072e-2 ! =3.76579690459769
1379  IF (pol >= 1) parame(i,2) = 3.4289353421006
1380  IF (pol >= 1) parame(i,3) = 235.41679442910
1381  IF (pol >= 1) parame(i,6) = 1.78
1382  ! IF (pol.EQ.2) parame(i,11)= 10.41
1383  CASE ('nbutyl-ethanoate')
1384  mm(i) = 116.16 ! PC-SAFT
1385  parame(i,1) = mm(i)* .03427004
1386  parame(i,2) = 3.54269638
1387  parame(i,3) = 242.515768
1388  IF (pol >= 1) mm(i) = 116.16 ! PCP-SAFT
1389  IF (pol >= 1) parame(i,1) = mm(i)* 3.411585209773470e-002 ! =3.96289737967286
1390  IF (pol >= 1) parame(i,2) = 3.54821589228130
1391  IF (pol >= 1) parame(i,3) = 242.274388267447
1392  IF (pol >= 1) parame(i,6) = 1.87000000000000
1393  IF (pol >= 2) mm(i) = 116.16 ! PCIP-SAFT
1394  IF (pol >= 2) parame(i,1) = mm(i)* 3.442139015733717e-002 ! =3.99838868067629
1395  IF (pol >= 2) parame(i,2) = 3.53576054452119
1396  IF (pol >= 2) parame(i,3) = 240.154409609249
1397  IF (pol >= 2) parame(i,6) = 1.87000000000000
1398  IF (pol == 2) parame(i,11)= 14.2000000000000
1399  CASE ('methyl-octanoate')
1400  mm(i) = 158.24 ! PC-SAFT
1401  parame(i,1) = 5.2074
1402  parame(i,2) = 3.6069
1403  parame(i,3) = 244.12
1404  CASE ('methyl-decanoate')
1405  mm(i) = 186.2912 ! PC-SAFT
1406  parame(i,1) = 5.8402
1407  parame(i,2) = 3.6871
1408  parame(i,3) = 248.27
1409 
1410  mm(i) = 186.2912 ! PC-SAFT from GC-method Tim
1411  parame(i,1) = 7.716
1412  parame(i,2) = 3.337303029
1413  parame(i,3) = 204.250907
1414 
1415  mm(i) = 186.2912 ! PC-SAFT from GC-method (tightly fit) Tim
1416  parame(i,1) = 7.728
1417  parame(i,2) = 3.334023322
1418  parame(i,3) = 206.9099379
1419 
1420  ! mm(i) = 186.2912 ! PC-SAFT from fit to DIPPR
1421  ! parame(i,1) = 6.285005
1422  ! parame(i,2) = 3.594888
1423  ! parame(i,3) = 236.781461
1424  ! ! parame(i,6) = 2.08056
1425 
1426  ! mm(i) = 186.291000000000
1427  ! parame(i,1) = 6.28500485898895
1428  ! parame(i,2) = 3.59488828061149
1429  ! parame(i,3) = 236.781461491921
1430  ! parame(i,6) = 2.08055996894836
1431  ! parame(i,8) = 1.00000000000000
1432  mm(i) = 186.291000000000
1433  parame(i,1) = 6.14436331493372
1434  parame(i,2) = 3.61977264863944
1435  parame(i,3) = 242.071887817656
1436 
1437  CASE ('methyl-dodecanoate')
1438  mm(i) = 214.344 ! PC-SAFT
1439  parame(i,1) = 6.5153
1440  parame(i,2) = 3.7406
1441  parame(i,3) = 250.7
1442  CASE ('methyl-tetradecanoate')
1443  mm(i) = 242.398 ! PC-SAFT
1444  parame(i,1) = 7.1197
1445  parame(i,2) = 3.7968
1446  parame(i,3) = 253.77
1447  CASE ('methyl-hexadecanoate')
1448  mm(i) = 270.451 ! PC-SAFT
1449  parame(i,1) = 7.891
1450  parame(i,2) = 3.814
1451  parame(i,3) = 253.71
1452  CASE ('methyl-octadecanoate')
1453  mm(i) = 298.504 ! PC-SAFT
1454  parame(i,1) = 8.8759
1455  parame(i,2) = 3.7932
1456  parame(i,3) = 250.81
1457  CASE ('CH2F2')
1458  mm(i) = 52.02
1459  parame(i,1) = 3.110084171
1460  parame(i,2) = 2.8145230485
1461  parame(i,3) = 158.98060151
1462  CASE ('naphthalene')
1463  ! mm(i) = 128.174000000
1464  ! parame(i,1) = mm(i)* 2.4877834216412E-2
1465  ! parame(i,2) = 3.82355815011
1466  ! parame(i,3) = 341.560675334
1467 
1468  mm(i) = 128.17400000000
1469  parame(i,1) = mm(i)* 2.6400924157729e-2
1470  parame(i,2) = 3.8102186020014
1471  parame(i,3) = 328.96792935903
1472  CASE ('h2s')
1473  mm(i) = 34.0820000000000 ! PC-SAFT
1474  parame(i,1) = mm(i)* 4.838886696385162e-002 ! = 1.64918936386199
1475  parame(i,2) = 3.05478289838459
1476  parame(i,3) = 229.838873939562
1477  nhb_typ(i) = 2
1478  nhb_no(i,1) = 1
1479  nhb_no(i,2) = 1
1480  eps_hb(i,i,1,2)= 536.634834731413
1481  eps_hb(i,i,2,1)= 536.634834731413
1482  eps_hb(i,i,1,1)= 0.0
1483  eps_hb(i,i,2,2)= 0.0
1484  kap_hb(i,i) = 1.000000000000000e-003
1485  ! PC-SAFT from Xiaohua
1486  mm(i) = 34.082 ! PC-SAFT
1487  parame(i,1) = 1.63677
1488  parame(i,2) = 3.06565
1489  parame(i,3) = 230.2121
1490  nhb_typ(i) = 2
1491  nhb_no(i,1) = 1
1492  nhb_no(i,2) = 1
1493  eps_hb(i,i,1,2)= 275.1088
1494  eps_hb(i,i,2,1)= 275.1088
1495  eps_hb(i,i,1,1)= 0.0
1496  eps_hb(i,i,2,2)= 0.0
1497  kap_hb(i,i) = 1.e-2
1498  ! IF (pol.GE.1) mm(i) = 34.082 ! PCP-SAFT with quadrupole
1499  ! IF (pol.GE.1) parame(i,1) = mm(i)* 3.03171032558E-2 ! =1.03326751316478
1500  ! IF (pol.GE.1) parame(i,2) = 3.6868189914018
1501  ! IF (pol.GE.1) parame(i,3) = 246.862831266172
1502  ! IF (pol.GE.1) nhb_typ(i) = 2
1503  ! IF (pol.GE.1) nhb_no(i,1) = 1
1504  ! IF (pol.GE.1) nhb_no(i,2) = 1
1505  ! IF (pol.GE.1) eps_hb(i,i,1,2)= 987.4927232
1506  ! IF (pol.GE.1) eps_hb(i,i,2,1)= 987.4927232
1507  ! IF (pol.GE.1) eps_hb(i,i,1,1)= 0.0
1508  ! IF (pol.GE.1) eps_hb(i,i,2,2)= 0.0
1509  ! IF (pol.GE.1) kap_hb(i,i) = 5.5480659623d-4
1510  ! IF (pol.GE.1) parame(i,6) = 0.97833
1511  ! IF (pol.GE.1) parame(i,7) = 3.8623
1512  ! IF (pol.GE.1) LLi(i) = 1.2737*parame(i,2)
1513  ! IF (pol.GE.1) phi_criti(i)= 14.316
1514  ! IF (pol.GE.1) chap(i) = 0.4473
1515  IF (pol >= 1) mm(i) = 34.0820000000000 ! PCP-SAFT no quadrupoLE
1516  IF (pol >= 1) parame(i,1) = mm(i)* 4.646468487062725e-002 ! 1.58360938976072
1517  IF (pol >= 1) parame(i,2) = 3.10111012646306
1518  IF (pol >= 1) parame(i,3) = 230.243457544889
1519  IF (pol >= 1) nhb_typ(i) = 2
1520  IF (pol >= 1) nhb_no(i,1) = 1
1521  IF (pol >= 1) nhb_no(i,2) = 1
1522  IF (pol >= 1) eps_hb(i,i,1,2)= 584.367708701411
1523  IF (pol >= 1) eps_hb(i,i,2,1)= 584.367708701411
1524  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1525  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1526  IF (pol >= 1) kap_hb(i,i) = 1.000000000000000e-003
1527  IF (pol >= 1) parame(i,6) = 0.978330000000000
1528 
1529  IF (pol >= 1) lli(i) = 1.2737*parame(i,2)
1530  IF (pol >= 1) phi_criti(i)= 14.316
1531  IF (pol >= 1) chap(i) = 0.4473
1532 
1533 
1534  IF (pol == 2) parame(i,7) = 0.0
1535  IF (pol == 2) mm(i) = 34.0820000000000 ! PCIP-SAFT
1536  IF (pol == 2) parame(i,1) = mm(i)* 4.806418212963168e-002 ! 1.63812345534211
1537  IF (pol == 2) parame(i,2) = 3.06556006883749
1538  IF (pol == 2) parame(i,3) = 221.746622243054
1539  IF (pol == 2) nhb_typ(i) = 2
1540  IF (pol == 2) nhb_no(i,1) = 1
1541  IF (pol == 2) nhb_no(i,2) = 1
1542  IF (pol == 2) eps_hb(i,i,1,2)= 672.164783984789
1543  IF (pol == 2) eps_hb(i,i,2,1)= 672.164783984789
1544  IF (pol == 2) eps_hb(i,i,1,1)= 0.0
1545  IF (pol == 2) eps_hb(i,i,2,2)= 0.0
1546  IF (pol == 2) kap_hb(i,i) = 1.000000000000000e-003
1547  IF (pol == 2) parame(i,6) = 0.978330000000000
1548  IF (pol == 2) parame(i,11) = 3.60200000000000
1549  IF (pol == 2) parame(i,7) = 0.0
1550 
1551  IF (pol >= 1)mm(i) = 34.0820000000000 !PCP-SAFT D&Q
1552  IF (pol >= 1)parame(i,1) = mm(i)* 3.974667896078737e-002 ! = 1.35464631234155
1553  IF (pol >= 1)parame(i,2) = 3.30857082333438
1554  IF (pol >= 1)parame(i,3) = 234.248947273191
1555  IF (pol >= 1)nhb_typ(i) = 2
1556  IF (pol >= 1)nhb_no(i,1) = 1
1557  IF (pol >= 1)nhb_no(i,2) = 1
1558  IF (pol >= 1)eps_hb(i,i,1,2)= 780.770936834770
1559  IF (pol >= 1)eps_hb(i,i,2,1)= 780.770936834770
1560  IF (pol >= 1)eps_hb(i,i,1,1)= 0.0
1561  IF (pol >= 1)eps_hb(i,i,2,2)= 0.0
1562  IF (pol >= 1)kap_hb(i,i) = 1.000000000000000e-003
1563  IF (pol >= 1)parame(i,6) = 0.978330000000000
1564  IF (pol >= 1)parame(i,7) = 2.93750500000000
1565 
1566  CASE ('methanol')
1567  mm(i) = 32.042 ! PC-SAFT
1568  parame(i,1) = mm(i)* .0476100379
1569  parame(i,2) = 3.23000005
1570  parame(i,3) = 188.904644
1571  nhb_typ(i) = 2
1572  nhb_no(i,1) = 1 ! no. of sites of type 1
1573  nhb_no(i,2) = 1 ! no. of sites of type 2
1574  eps_hb(i,i,1,2)= 2899.49055
1575  eps_hb(i,i,2,1)= 2899.49055
1576  eps_hb(i,i,1,1)= 0.0
1577  eps_hb(i,i,2,2)= 0.0
1578  kap_hb(i,i) = .0351760892
1579  IF (pol >= 1) mm(i) = 32.042 ! PCP-SAFT
1580  IF (pol >= 1) parame(i,1) = mm(i)* 7.213091821e-2 ! =2.31121888139672
1581  IF (pol >= 1) parame(i,2) = 2.8270129502
1582  IF (pol >= 1) parame(i,3) = 176.3760515
1583  IF (pol >= 1) nhb_typ(i) = 2
1584  IF (pol >= 1) nhb_no(i,1) = 1
1585  IF (pol >= 1) nhb_no(i,2) = 1
1586  IF (pol >= 1) eps_hb(i,i,1,2)= 2332.5845803
1587  IF (pol >= 1) eps_hb(i,i,2,1)= 2332.5845803
1588  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1589  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1590  IF (pol >= 1) kap_hb(i,i) = 8.9248658086e-2
1591  IF (pol >= 1) parame(i,6) = 1.7
1592  IF (pol >= 1) lli(i) = 1.75*parame(i,2)
1593  IF (pol >= 1) phi_criti(i)= 23.43
1594  IF (pol >= 1) chap(i) = 0.304
1595  IF (pol == 2) mm(i) = 32.042 ! PCIP-SAFT
1596  IF (pol == 2) parame(i,1) = 2.0693
1597  IF (pol == 2) parame(i,2) = 2.9547
1598  IF (pol == 2) parame(i,3) = 174.51
1599  IF (pol == 2) nhb_typ(i) = 2
1600  IF (pol == 2) nhb_no(i,1) = 1
1601  IF (pol == 2) nhb_no(i,2) = 1
1602  IF (pol == 2) eps_hb(i,i,1,2)= 2418.5
1603  IF (pol == 2) eps_hb(i,i,2,1)= 2418.5
1604  IF (pol == 2) eps_hb(i,i,1,1)= 0.0
1605  IF (pol == 2) eps_hb(i,i,2,2)= 0.0
1606  IF (pol == 2) kap_hb(i,i) = 0.06319
1607  IF (pol == 2) parame(i,6) = 1.7
1608  IF (pol == 2) parame(i,11)= 3.29
1609  ! mm(i) = 32.0420000000000 ! PCP-SAFT with adjusted QQ
1610  ! parame(i,1) = mm(i)* 6.241807629559099E-002
1611  ! ! parame(i,1) = 2.00000000066333
1612  ! parame(i,2) = 2.97610169698593
1613  ! parame(i,3) = 163.268505098639
1614  ! nhb_typ(i) = 2
1615  ! nhb_no(i,1) = 1
1616  ! nhb_no(i,2) = 1
1617  ! eps_hb(i,i,1,2)= 2449.55621933612
1618  ! eps_hb(i,i,2,1)= 2449.55621933612
1619  ! eps_hb(i,i,1,1)= 0.0
1620  ! eps_hb(i,i,2,2)= 0.0
1621  ! kap_hb(i,i) = 8.431015160393653E-002
1622  ! parame(i,6) = 1.72000000000000
1623  ! parame(i,7) = 1.59810028824523
1624 
1625  mm(i) = 32.042 ! PC-SAFT
1626  parame(i,1) = 1.507
1627  parame(i,2) = 3.325
1628  parame(i,3) = 211.6
1629  nhb_typ(i) = 2
1630  nhb_no(i,1) = 1 ! no. of sites of type 1
1631  nhb_no(i,2) = 1 ! no. of sites of type 2
1632  eps_hb(i,i,1,2)= 2519.7
1633  eps_hb(i,i,2,1)= 2519.7
1634  eps_hb(i,i,1,1)= 0.0
1635  eps_hb(i,i,2,2)= 0.0
1636  kap_hb(i,i) = 0.03
1637  parame(i,6) = 1.7
1638  CASE ('ethanol')
1639  mm(i) = 46.069
1640  parame(i,1) = mm(i)* .0517195521
1641  parame(i,2) = 3.17705595
1642  parame(i,3) = 198.236542
1643  nhb_typ(i) = 2
1644  nhb_no(i,1) = 1 ! no. of sites of type 1
1645  nhb_no(i,2) = 1 ! no. of sites of type 2
1646  eps_hb(i,i,1,2)= 2653.38367
1647  eps_hb(i,i,2,1)= 2653.38367
1648  eps_hb(i,i,1,1)= 0.0
1649  eps_hb(i,i,2,2)= 0.0
1650  kap_hb(i,i) = .0323840159
1651  IF (pol >= 1) mm(i) = 46.0690000000000
1652  IF (pol >= 1) parame(i,1) = mm(i)* 4.753626908781145e-002 ! =2.18994838060639
1653  IF (pol >= 1) parame(i,2) = 3.30120000000000
1654  IF (pol >= 1) parame(i,3) = 209.824555801706
1655  IF (pol >= 1) nhb_typ(i) = 2
1656  IF (pol >= 1) nhb_no(i,1) = 1
1657  IF (pol >= 1) nhb_no(i,2) = 1
1658  IF (pol >= 1) eps_hb(i,i,1,2)= 2584.53116785767
1659  IF (pol >= 1) eps_hb(i,i,2,1)= 2584.53116785767
1660  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1661  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1662  IF (pol >= 1) kap_hb(i,i) = 2.349382956935725e-002
1663  IF (pol >= 1) parame(i,6) = 1.69000000000000
1664  ! mm(i) = 46.0690000000000
1665  ! parame(i,1) = mm(i)* 5.117957752785066E-002 ! =2.357791957
1666  ! parame(i,2) = 3.24027031244304
1667  ! parame(i,3) = 175.657110615456
1668  ! nhb_typ(i) = 2
1669  ! nhb_no(i,1) = 1
1670  ! nhb_no(i,2) = 1
1671  ! eps_hb(i,i,1,2)= 2273.62670516146
1672  ! eps_hb(i,i,2,1)= 2273.62670516146
1673  ! eps_hb(i,i,1,1)= 0.0
1674  ! eps_hb(i,i,2,2)= 0.0
1675  ! kap_hb(i,i) = 7.030279197039477E-002
1676  ! parame(i,6) = 1.69000000000000
1677  ! parame(i,7) = 3.63701294195013
1678 
1679  ! IF (pol >= 1) mm(i) = 46.068 ! von Elmar
1680  ! IF (pol >= 1) parame(i,1) = 2.372
1681  ! IF (pol >= 1) parame(i,2) = 3.196
1682  ! IF (pol >= 1) parame(i,3) = 203.8
1683  ! IF (pol >= 1) nhb_typ(i) = 2
1684  ! IF (pol >= 1) nhb_no(i,1) = 1
1685  ! IF (pol >= 1) nhb_no(i,2) = 1
1686  ! IF (pol >= 1) eps_hb(i,i,1,2)= 2514.1
1687  ! IF (pol >= 1) eps_hb(i,i,2,1)= 2514.1
1688  ! IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1689  ! IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1690  ! IF (pol >= 1) kap_hb(i,i) = 0.030
1691  ! IF (pol >= 1) parame(i,6) = 1.691
1692 
1693  IF (pol == 2) mm(i) = 46.0690000000000
1694  IF (pol == 2) parame(i,1) = mm(i)* 4.733436280008321e-002 ! =2.18064676
1695  IF (pol == 2) parame(i,2) = 3.31260000000000
1696  IF (pol == 2) parame(i,3) = 207.594119926613
1697  IF (pol == 2) nhb_typ(i) = 2
1698  IF (pol == 2) nhb_no(i,1) = 1
1699  IF (pol == 2) nhb_no(i,2) = 1
1700  IF (pol == 2) eps_hb(i,i,1,2)= 2589.68311382661
1701  IF (pol == 2) eps_hb(i,i,2,1)= 2589.68311382661
1702  IF (pol == 2) eps_hb(i,i,1,1)= 0.0
1703  IF (pol == 2) eps_hb(i,i,2,2)= 0.0
1704  IF (pol == 2) kap_hb(i,i) = 2.132561218631547e-002
1705  IF (pol == 2) parame(i,6) = 1.69000000000000
1706  IF (pol == 2) parame(i,7) = 0.0
1707  IF (pol == 2) parame(i,11)= 5.11000000000000
1708  CASE ('1-propanol')
1709  mm(i) = 60.096
1710  parame(i,1) = mm(i)* .0499154461
1711  parame(i,2) = 3.25221234
1712  parame(i,3) = 233.396705
1713  nhb_typ(i) = 2
1714  nhb_no(i,1) = 1 ! no. of sites of type 1
1715  nhb_no(i,2) = 1 ! no. of sites of type 2
1716  eps_hb(i,i,1,2)= 2276.77867
1717  eps_hb(i,i,2,1)= 2276.77867
1718  eps_hb(i,i,1,1)= 0.0
1719  eps_hb(i,i,2,2)= 0.0
1720  kap_hb(i,i) = .0152683094
1721  CASE ('1-butanol')
1722  mm(i) = 74.123
1723  parame(i,1) = mm(i)* .0341065046
1724  parame(i,2) = 3.72361538
1725  parame(i,3) = 269.798048
1726  nhb_typ(i) = 2
1727  nhb_no(i,1) = 1 ! no. of sites of type 1
1728  nhb_no(i,2) = 1 ! no. of sites of type 2
1729  eps_hb(i,i,1,2)= 2661.37119
1730  eps_hb(i,i,2,1)= 2661.37119
1731  eps_hb(i,i,1,1)= 0.0
1732  eps_hb(i,i,2,2)= 0.0
1733  kap_hb(i,i) = .00489087833
1734  mm(i) = 74.1230000000000
1735  parame(i,1) = mm(i)* 3.329202420547412e-002 ! =2.46770471018236
1736  parame(i,2) = 3.76179376417092
1737  parame(i,3) = 270.237284242002
1738  nhb_typ(i) = 2
1739  nhb_no(i,1) = 1
1740  nhb_no(i,2) = 1
1741  eps_hb(i,i,1,2)= 2669.28754983370
1742  eps_hb(i,i,2,1)= 2669.28754983370
1743  eps_hb(i,i,1,1)= 0.0
1744  eps_hb(i,i,2,2)= 0.0
1745  kap_hb(i,i) = 4.855584122733399e-003
1746  parame(i,6) = 1.66000000000000
1747  CASE ('1-pentanol')
1748  mm(i) = 88.15 ! PC-SAFT
1749  parame(i,1) = mm(i)* .041134139
1750  parame(i,2) = 3.45079143
1751  parame(i,3) = 247.278748
1752  nhb_typ(i) = 2
1753  nhb_no(i,1) = 1 ! no. of sites of type 1
1754  nhb_no(i,2) = 1 ! no. of sites of type 2
1755  eps_hb(i,i,1,2)= 2252.09237
1756  eps_hb(i,i,2,1)= 2252.09237
1757  eps_hb(i,i,1,1)= 0.0
1758  eps_hb(i,i,2,2)= 0.0
1759  kap_hb(i,i) = .0103189939
1760  IF (pol >= 1) mm(i) = 88.1500000000000 ! PCP-SAFT
1761  IF (pol >= 1) parame(i,1) = mm(i)* 4.138903382168521e-002 ! =3.64844333138155
1762  IF (pol >= 1) parame(i,2) = 3.44250118689142
1763  IF (pol >= 1) parame(i,3) = 246.078034174947
1764  IF (pol >= 1) nhb_typ(i) = 2
1765  IF (pol >= 1) nhb_no(i,1) = 1
1766  IF (pol >= 1) nhb_no(i,2) = 1
1767  IF (pol >= 1) eps_hb(i,i,1,2)= 2236.72830142446
1768  IF (pol >= 1) eps_hb(i,i,2,1)= 2236.72830142446
1769  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1770  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1771  IF (pol >= 1) kap_hb(i,i) = 1.040067895187016e-002
1772  IF (pol >= 1) parame(i,6) = 1.70000000000000
1773  IF (pol == 2) mm(i) = 88.1500000000000 ! PCIP-SAFT
1774  IF (pol == 2) parame(i,1) = mm(i)* 4.161521814399406e-002 ! =3.66838147939308
1775  IF (pol == 2) parame(i,2) = 3.43496654431777
1776  IF (pol == 2) parame(i,3) = 244.177313808431
1777  IF (pol == 2) nhb_typ(i) = 2
1778  IF (pol == 2) nhb_no(i,1) = 1
1779  IF (pol == 2) nhb_no(i,2) = 1
1780  IF (pol == 2) eps_hb(i,i,1,2)= 2241.27880639096
1781  IF (pol == 2) eps_hb(i,i,2,1)= 2241.27880639096
1782  IF (pol == 2) eps_hb(i,i,1,1)= 0.0
1783  IF (pol == 2) eps_hb(i,i,2,2)= 0.0
1784  IF (pol == 2) kap_hb(i,i) = 1.049516309928397e-002
1785  IF (pol == 2) parame(i,6) = 1.70000000000000
1786  IF (pol == 2) parame(i,11)= 10.8000000000000
1787  CASE ('1-octanol')
1788  mm(i) = 130.23
1789  parame(i,1) = mm(i)* .0334446084
1790  parame(i,2) = 3.714535
1791  parame(i,3) = 262.740637
1792  nhb_typ(i) = 2
1793  nhb_no(i,1) = 1 ! no. of sites of type 1
1794  nhb_no(i,2) = 1 ! no. of sites of type 2
1795  eps_hb(i,i,1,2)= 2754.77272
1796  eps_hb(i,i,2,1)= 2754.77272
1797  eps_hb(i,i,1,1)= 0.0
1798  eps_hb(i,i,2,2)= 0.0
1799  kap_hb(i,i) = .00219656803
1800  CASE ('1-nonanol')
1801  mm(i) = 144.257
1802  parame(i,1) = mm(i)* .0324692669
1803  parame(i,2) = 3.72924286
1804  parame(i,3) = 263.636673
1805  nhb_typ(i) = 2
1806  nhb_no(i,1) = 1 ! no. of sites of type 1
1807  nhb_no(i,2) = 1 ! no. of sites of type 2
1808  eps_hb(i,i,1,2)= 2941.9231
1809  eps_hb(i,i,2,1)= 2941.9231
1810  eps_hb(i,i,1,1)= 0.0
1811  eps_hb(i,i,2,2)= 0.0
1812  kap_hb(i,i) = .00142696883
1813  CASE ('2-propanol')
1814  mm(i) = 60.096
1815  parame(i,1) = mm(i)* .0514663133
1816  parame(i,2) = 3.20845858
1817  parame(i,3) = 208.420809
1818  nhb_typ(i) = 2
1819  nhb_no(i,1) = 1 ! no. of sites of type 1
1820  nhb_no(i,2) = 1 ! no. of sites of type 2
1821  eps_hb(i,i,1,2)= 2253.91064
1822  eps_hb(i,i,2,1)= 2253.91064
1823  eps_hb(i,i,1,1)= 0.0
1824  eps_hb(i,i,2,2)= 0.0
1825  kap_hb(i,i) = .0246746934
1826  IF (pol >= 1) mm(i) = 60.096 ! PCP-SAFT (Parameter von Elmar)
1827  IF (pol >= 1) parame(i,1) = 4.025
1828  IF (pol >= 1) parame(i,2) = 2.918
1829  IF (pol >= 1) parame(i,3) = 198.6
1830  IF (pol >= 1) nhb_typ(i) = 2
1831  IF (pol >= 1) nhb_no(i,1) = 1
1832  IF (pol >= 1) nhb_no(i,2) = 1
1833  IF (pol >= 1) eps_hb(i,i,1,2)= 1871.9
1834  IF (pol >= 1) eps_hb(i,i,2,1)= 1871.9
1835  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1836  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1837  IF (pol >= 1) kap_hb(i,i) = 0.030
1838  IF (pol >= 1) parame(i,6) = 1.661
1839  CASE ('2-methyl-2-butanol')
1840  mm(i) = 88.15
1841  parame(i,1) = mm(i)* .0289135026
1842  parame(i,2) = 3.90526707
1843  parame(i,3) = 266.011828
1844  nhb_typ(i) = 2
1845  nhb_no(i,1) = 1 ! no. of sites of type 1
1846  nhb_no(i,2) = 1 ! no. of sites of type 2
1847  eps_hb(i,i,1,2)= 2618.80124
1848  eps_hb(i,i,2,1)= 2618.80124
1849  eps_hb(i,i,1,1)= 0.0
1850  eps_hb(i,i,2,2)= 0.0
1851  kap_hb(i,i) = .00186263367
1852  CASE ('ethanediol')
1853  mm(i) = 62.07
1854  parame(i,1) = 3.64151628
1855  parame(i,2) = 2.78381944
1856  parame(i,3) = 262.53650804
1857  nhb_typ(i) = 2
1858  nhb_no(i,1) = 1 ! no. of sites of type 1
1859  nhb_no(i,2) = 1 ! no. of sites of type 2
1860  eps_hb(i,i,1,2)= 2476.87885
1861  eps_hb(i,i,2,1)= 2476.87885
1862  eps_hb(i,i,1,1)= 0.0
1863  eps_hb(i,i,2,2)= 0.0
1864  kap_hb(i,i) = 0.1259948912
1865  IF (pol >= 1) parame(i,1) = 3.57454606 ! PCP-SAFT
1866  IF (pol >= 1) parame(i,2) = 2.80595405
1867  IF (pol >= 1) parame(i,3) = 255.64383587
1868  IF (pol >= 1) nhb_typ(i) = 2
1869  IF (pol >= 1) nhb_no(i,1) = 1
1870  IF (pol >= 1) nhb_no(i,2) = 1
1871  IF (pol >= 1) eps_hb(i,i,1,2)= 2439.633888
1872  IF (pol >= 1) eps_hb(i,i,2,1)= 2439.633888
1873  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1874  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1875  IF (pol >= 1) kap_hb(i,i) = 0.1294968485
1876  IF (pol >= 1) parame(i,6) = 2.4103116 ! dipole moment
1877  CASE ('glycerol')
1878  mm(i) = 92.09
1879  parame(i,1) = 2.09257199
1880  parame(i,2) = 3.79298757
1881  parame(i,3) = 492.74380031
1882  nhb_typ(i) = 2
1883  nhb_no(i,1) = 1 ! no. of sites of type 1
1884  nhb_no(i,2) = 1 ! no. of sites of type 2
1885  eps_hb(i,i,1,2)= 3746.684679
1886  eps_hb(i,i,2,1)= 3746.684679
1887  eps_hb(i,i,1,1)= 0.0
1888  eps_hb(i,i,2,2)= 0.0
1889  kap_hb(i,i) = 0.0014484419
1890  IF (pol >= 1) parame(i,1) = 1.95438379 ! PCP-SAFT
1891  IF (pol >= 1) parame(i,2) = 3.89445419
1892  IF (pol >= 1) parame(i,3) = 502.20994609
1893  IF (pol >= 1) nhb_typ(i) = 2
1894  IF (pol >= 1) nhb_no(i,1) = 1
1895  IF (pol >= 1) nhb_no(i,2) = 1
1896  IF (pol >= 1) eps_hb(i,i,1,2)= 3852.103505
1897  IF (pol >= 1) eps_hb(i,i,2,1)= 3852.103505
1898  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1899  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1900  IF (pol >= 1) kap_hb(i,i) = 0.0009570965
1901  IF (pol >= 1) parame(i,6) = 2.6801226
1902  CASE ('monoethanolamine')
1903  mm(i) = 61.083
1904  IF (pol >= 1) parame(i,1) = 3.342
1905  IF (pol >= 1) parame(i,2) = 2.955
1906  IF (pol >= 1) parame(i,3) = 289.2
1907  IF (pol >= 1) nhb_typ(i) = 2
1908  IF (pol >= 1) nhb_no(i,1) = 1
1909  IF (pol >= 1) nhb_no(i,2) = 1
1910  IF (pol >= 1) eps_hb(i,i,1,2)= 2117.4
1911  IF (pol >= 1) eps_hb(i,i,2,1)= 2117.4
1912  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1913  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1914  IF (pol >= 1) kap_hb(i,i) = 0.030
1915  IF (pol >= 1) parame(i,6) = 0.776
1916  CASE ('formamide')
1917  mm(i) = 45.04
1918  parame(i,1) = 2.30026276
1919  parame(i,2) = 2.92582027
1920  parame(i,3) = 313.56210527
1921  nhb_typ(i) = 2
1922  nhb_no(i,1) = 1 ! no. of sites of type 1
1923  nhb_no(i,2) = 1 ! no. of sites of type 2
1924  eps_hb(i,i,1,2)= 2679.789451
1925  eps_hb(i,i,2,1)= 2679.789451
1926  eps_hb(i,i,1,1)= 0.0
1927  eps_hb(i,i,2,2)= 0.0
1928  kap_hb(i,i) = 0.2373750869
1929  IF (pol >= 1) parame(i,1) = 1.73837559 ! PCP-SAFT
1930  IF (pol >= 1) parame(i,2) = 3.32497645
1931  IF (pol >= 1) parame(i,3) = 362.80434248
1932  IF (pol >= 1) nhb_typ(i) = 2
1933  IF (pol >= 1) nhb_no(i,1) = 1
1934  IF (pol >= 1) nhb_no(i,2) = 1
1935  IF (pol >= 1) eps_hb(i,i,1,2)= 2063.301444
1936  IF (pol >= 1) eps_hb(i,i,2,1)= 2063.301444
1937  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
1938  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
1939  IF (pol >= 1) kap_hb(i,i) = 0.0192400111
1940  IF (pol >= 1) parame(i,6) = 3.717396
1941  CASE ('acetic-acid')
1942  mm(i) = 60.053
1943  parame(i,1) = 1.36366520
1944  parame(i,2) = 3.79651163
1945  parame(i,3) = 199.225066
1946  nhb_typ(i) = 2
1947  nhb_no(i,1) = 1 ! no. of sites of type 1
1948  nhb_no(i,2) = 1 ! no. of sites of type 2
1949  eps_hb(i,i,1,2)= 3092.40109
1950  eps_hb(i,i,2,1)= 3092.40109
1951  eps_hb(i,i,1,1)= 0.0
1952  eps_hb(i,i,2,2)= 0.0
1953  kap_hb(i,i) = .0870093874
1954 
1955 
1956  mm(i) = 60.053
1957  parame(i,1) = 1.09174940
1958  parame(i,2) = 4.13711044
1959  parame(i,3) = 207.552969
1960  nhb_typ(i) = 2
1961  nhb_no(i,1) = 1 ! no. of sites of type 1
1962  nhb_no(i,2) = 1 ! no. of sites of type 2
1963  eps_hb(i,i,1,2)= 3198.84362
1964  eps_hb(i,i,2,1)= 3198.84362
1965  eps_hb(i,i,1,1)= 0.0
1966  eps_hb(i,i,2,2)= 0.0
1967  kap_hb(i,i) = .0586552968
1968 
1969  ! mit gesetztem Dipol-Moment
1970 !!$ mm(i) = 60.053
1971 !!$ parame(i,1) = 1.0427724
1972 !!$ parame(i,2) = 4.2522071
1973 !!$ parame(i,3) = 190.95725
1974 !!$ nhb_typ(i) = 2
1975 !!$ nhb_no(i,1) = 1 ! no. of sites of type 1
1976 !!$ nhb_no(i,2) = 1 ! no. of sites of type 2
1977 !!$ eps_hb(i,i,1,2)= 3096.3619
1978 !!$ eps_hb(i,i,2,1)= 3096.3619
1979 !!$ eps_hb(i,i,1,1)= 0.0
1980 !!$ eps_hb(i,i,2,2)= 0.0
1981 !!$ kap_hb(i,i) = 6.154307E-002
1982 !!$ parame(i,6) = 3.50
1983  CASE ('propionic-acid')
1984  mm(i) = 74.0800000000000
1985  parame(i,1) = mm(i)* 2.359519915877884e-002
1986  parame(i,2) = 3.99339224153844
1987  parame(i,3) = 295.947729838532
1988  nhb_typ(i) = 2
1989  nhb_no(i,1) = 1 ! no. of sites of type 1
1990  nhb_no(i,2) = 1 ! no. of sites of type 2
1991  eps_hb(i,i,1,2)= 2668.97826430874
1992  eps_hb(i,i,2,1)= 2668.97826430874
1993  eps_hb(i,i,1,1)= 0.0
1994  eps_hb(i,i,2,2)= 0.0
1995  kap_hb(i,i) = 3.660242292423115e-002
1996  CASE ('acrylic-acid')
1997  mm(i) = 72.0636
1998  parame(i,1) = mm(i)* .0430585424
1999  parame(i,2) = 3.0545415
2000  parame(i,3) = 164.115604
2001  nhb_typ(i) = 2
2002  nhb_no(i,1) = 1 ! no. of sites of type 1
2003  nhb_no(i,2) = 1 ! no. of sites of type 2
2004  eps_hb(i,i,1,2)= 3065.40667
2005  eps_hb(i,i,2,1)= 3065.40667
2006  eps_hb(i,i,1,1)= 0.0
2007  eps_hb(i,i,2,2)= 0.0
2008  kap_hb(i,i) = .336261669
2009  CASE ('caproic-acid')
2010  mm(i) = 116.16
2011  parame(i,1) = 5.87151
2012  parame(i,2) = 3.0694697
2013  parame(i,3) = 241.4569
2014  nhb_typ(i) = 1
2015  eps_hb(i,i,1,1)= 2871.37
2016  kap_hb(i,i) = 3.411613d-3
2017  CASE ('aniline')
2018  mm(i) = 93.13
2019  parame(i,1) = mm(i)* .0285695992
2020  parame(i,2) = 3.70214085
2021  parame(i,3) = 335.471062
2022  nhb_typ(i) = 2
2023  nhb_no(i,1) = 1 ! no. of sites of type 1
2024  nhb_no(i,2) = 1 ! no. of sites of type 2
2025  eps_hb(i,i,1,2)= 1351.64234
2026  eps_hb(i,i,2,1)= 1351.64234
2027  eps_hb(i,i,1,1)= 0.0
2028  eps_hb(i,i,2,2)= 0.0
2029  kap_hb(i,i) = .0748830615
2030 
2031  mm(i) = 93.1300000000000
2032  parame(i,1) = mm(i)* 2.834372610192228e-002 ! =2.63965121187202
2033  parame(i,2) = 3.71326867619433
2034  parame(i,3) = 332.253796842009
2035  nhb_typ(i) = 2
2036  nhb_no(i,1) = 1
2037  nhb_no(i,2) = 1
2038  eps_hb(i,i,1,2)= 1392.14266886674
2039  eps_hb(i,i,2,1)= 1392.14266886674
2040  eps_hb(i,i,1,1)= 0.0
2041  eps_hb(i,i,2,2)= 0.0
2042  kap_hb(i,i) = 7.424612087328866e-002
2043  parame(i,6) = 1.55000000000000
2044  IF (pol == 2) parame(i,11)= 12.1000000000000
2045 
2046  CASE ('methylisocyanate')
2047  mm(i) = 57.0540
2048  parame(i,1) = 2.14783454354850
2049  parame(i,2) = 3.30276435689525
2050  parame(i,3) = 284.359877866415
2051  IF (pol >= 1) parame(i,1) = 2.54196677366949
2052  IF (pol >= 1) parame(i,2) = 3.11423929858242
2053  IF (pol >= 1) parame(i,3) = 215.712884707899
2054  IF (pol >= 1) parame(i,6) = 2.99864229366191
2055  CASE ('HF')
2056  ! mm(i) = 20.006 ! PC-SAFT
2057  ! parame(i,1) = 0.87731
2058  ! parame(i,2) = 3.0006
2059  ! parame(i,3) = 112.24
2060  ! nhb_typ(i) = 2
2061  ! nhb_no(i,1) = 1
2062  ! nhb_no(i,2) = 1
2063  ! eps_hb(i,i,1,2)= 2208.22
2064  ! eps_hb(i,i,2,1)= 2208.22
2065  ! eps_hb(i,i,1,1)= 0.0
2066  ! eps_hb(i,i,2,2)= 0.0
2067  ! kap_hb(i,i) = 0.71265
2068  mm(i) = 20.0060000000000 ! PCP-SAFT
2069  parame(i,1) = 1.00030000000000
2070  parame(i,2) = 3.17603622195029
2071  parame(i,3) = 331.133373208282
2072  nhb_typ(i) = 2
2073  nhb_no(i,1) = 1
2074  nhb_no(i,2) = 1
2075  eps_hb(i,i,1,2)= 348.251433080979
2076  eps_hb(i,i,2,1)= 348.251433080979
2077  eps_hb(i,i,1,1)= 0.0
2078  eps_hb(i,i,2,2)= 0.0
2079  kap_hb(i,i) = 2.868887975449893e-002
2080  parame(i,6) = 1.82600000000000
2081  CASE ('HCl')
2082  ! mm(i) = 36.4610000000000
2083  ! parame(i,1) = mm(i)* 3.922046741026943E-002
2084  ! parame(i,2) = 3.08731180727493
2085  ! parame(i,3) = 203.898845304388
2086  ! nhb_typ(i) = 2
2087  ! nhb_no(i,1) = 1
2088  ! nhb_no(i,2) = 1
2089  ! eps_hb(i,i,1,2)= 245.462773177367
2090  ! eps_hb(i,i,2,1)= 245.462773177367
2091  ! eps_hb(i,i,1,1)= 0.0
2092  ! eps_hb(i,i,2,2)= 0.0
2093  ! kap_hb(i,i) = 0.256454187330899
2094  mm(i) = 36.461 ! PCIP-SAFT
2095  parame(i,1) = 1.6335
2096  parame(i,2) = 2.9066
2097  parame(i,3) = 190.17
2098  parame(i,6) = 1.1086
2099  IF (pol == 2) parame(i,11)= 2.63
2100  CASE ('gen')
2101  mm(i) = 302.0
2102  parame(i,1) = 8.7563
2103  parame(i,2) = 3.604243
2104  parame(i,3) = 255.6434
2105  nhb_typ(i) = 2
2106  nhb_no(i,1) = 1 ! no. of sites of type 1
2107  nhb_no(i,2) = 1 ! no. of sites of type 2
2108  eps_hb(i,i,1,2)= 0.0
2109  eps_hb(i,i,2,1)= 0.0
2110  eps_hb(i,i,1,1)= 0.0
2111  eps_hb(i,i,2,2)= 0.0
2112  kap_hb(i,i) = 0.02
2113  CASE ('h2o')
2114  mm(i) = 18.015
2115  parame(i,1) = mm(i)* .05915
2116  parame(i,2) = 3.00068335
2117  parame(i,3) = 366.512135
2118  nhb_typ(i) = 2
2119  nhb_no(i,1) = 1 ! no. of sites of type 1
2120  nhb_no(i,2) = 1 ! no. of sites of type 2
2121  eps_hb(i,i,1,2)= 2500.6706
2122  eps_hb(i,i,2,1)= 2500.6706
2123  eps_hb(i,i,1,1)= 0.0
2124  eps_hb(i,i,2,2)= 0.0
2125  kap_hb(i,i) = .0348679836
2126 
2127  ! mm(i) = 18.015
2128  ! parame(i,1) = 1.706
2129  ! parame(i,2) = 2.429
2130  ! parame(i,3) = 242.19
2131  ! nhb_typ(i) = 2
2132  ! nhb_no(i,1) = 1 ! no. of sites of type 1
2133  ! nhb_no(i,2) = 1 ! no. of sites of type 2
2134  ! eps_hb(i,i,1,2)= 2644.2
2135  ! eps_hb(i,i,2,1)= 2644.2
2136  ! eps_hb(i,i,1,1)= 0.0
2137  ! eps_hb(i,i,2,2)= 0.0
2138  ! kap_hb(i,i) = 0.153
2139 
2140  ! mm(i) = 18.015
2141  ! parame(i,1) = mm(i)* .0588185709
2142  ! parame(i,2) = 3.02483704
2143  ! parame(i,3) = 382.086672
2144  !c! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
2145  ! nhb_typ(i) = 2
2146  ! nhb_no(i,1) = 1 ! no. of sites of type 1
2147  ! nhb_no(i,2) = 2 ! no. of sites of type 2
2148  !c! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
2149  ! eps_hb(i,i,1,2)= 2442.49782
2150  ! eps_hb(i,i,2,1)= 2442.49782
2151  ! eps_hb(i,i,1,1)=0.0
2152  ! eps_hb(i,i,2,2)=0.0
2153  ! kap_hb(i,i) = .0303754635
2154 
2155  ! mit gefittetem Dipol-Moment - Haarlem-night
2156  ! mm(i) = 18.015
2157  ! parame(i,1) = mm(i)* 7.0037160952278E-2
2158  ! parame(i,2) = 2.79276650240763
2159  ! parame(i,3) = 270.970053834558
2160  ! nhb_typ(i) = 2
2161  ! nhb_no(i,1) = 1 ! no. of sites of type 1
2162  ! nhb_no(i,2) = 1 ! no. of sites of type 2
2163  ! eps_hb(i,i,1,2)= 1427.8287
2164  ! eps_hb(i,i,2,1)= 1427.8287
2165  ! eps_hb(i,i,1,1)=0.0
2166  ! eps_hb(i,i,2,2)=0.0
2167  ! kap_hb(i,i) = 4.335167238E-2
2168  ! parame(i,6) = 3.968686856378
2169 
2170  IF (pol >= 1) mm(i) = 18.015 ! PCP-SAFT
2171  IF (pol >= 1) parame(i,1) = 0.922688825223317
2172  IF (pol >= 1) parame(i,2) = 3.17562052023944
2173  IF (pol >= 1) parame(i,3) = 388.462197714696
2174  IF (pol >= 1) nhb_typ(i) = 2
2175  IF (pol >= 1) nhb_no(i,1) = 1
2176  IF (pol >= 1) nhb_no(i,2) = 1
2177  IF (pol >= 1) eps_hb(i,i,1,2)= 2000.67247409031
2178  IF (pol >= 1) eps_hb(i,i,2,1)= 2000.67247409031
2179  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
2180  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
2181  IF (pol >= 1) kap_hb(i,i) = 2.040614952751225e-003
2182  IF (pol >= 1) parame(i,6) = 1.85500000000000
2183  IF (pol >= 1) parame(i,7) = 2.00000000000000
2184 
2185  IF (pol >= 1) mm(i) = 18.015 !PCP-SAFT with m=1 enforced and Q adjusted
2186  IF (pol >= 1) parame(i,1) = 1.0
2187  IF (pol >= 1) parame(i,2) = 3.10292190714748
2188  IF (pol >= 1) parame(i,3) = 308.033050211038
2189  IF (pol >= 1) nhb_typ(i) = 2
2190  IF (pol >= 1) nhb_no(i,1) = 1
2191  IF (pol >= 1) nhb_no(i,2) = 1
2192  IF (pol >= 1) eps_hb(i,i,1,2)= 2166.02739727598
2193  IF (pol >= 1) eps_hb(i,i,2,1)= 2166.02739727598
2194  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
2195  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
2196  IF (pol >= 1) kap_hb(i,i) = 3.469980265130953e-004
2197  IF (pol >= 1) parame(i,6) = 1.85500000000000
2198  IF (pol >= 1) parame(i,7) = 3.50269655874463
2199 
2200  IF (pol >= 1) mm(i) = 18.015 !PCP-SAFT Q adjusted (excellent fit to exp. data)
2201  IF (pol >= 1) parame(i,1) = 1.19897029844512
2202  IF (pol >= 1) parame(i,2) = 2.87559712360227
2203  IF (pol >= 1) parame(i,3) = 283.758844011803
2204  IF (pol >= 1) nhb_typ(i) = 2
2205  IF (pol >= 1) nhb_no(i,1) = 1
2206  IF (pol >= 1) nhb_no(i,2) = 1
2207  IF (pol >= 1) eps_hb(i,i,1,2)= 1326.09825616021
2208  IF (pol >= 1) eps_hb(i,i,2,1)= 1326.09825616021
2209  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
2210  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
2211  IF (pol >= 1) kap_hb(i,i) = 5.680937058899043e-003
2212  IF (pol >= 1) parame(i,6) = 1.85500000000000
2213  IF (pol >= 1) parame(i,7) = 3.48575663070838
2214 
2215  IF (pol >= 1) mm(i) = 18.015 !PCP-SAFT Q adjusted, 4 sites (excellent fit to exp. data)
2216  IF (pol >= 1) parame(i,1) = 1.27084414211470
2217  IF (pol >= 1) parame(i,2) = 2.81979213575847
2218  IF (pol >= 1) parame(i,3) = 281.943549171383
2219  IF (pol >= 1) nhb_typ(i) = 2
2220  IF (pol >= 1) nhb_no(i,1) = 2
2221  IF (pol >= 1) nhb_no(i,2) = 2
2222  IF (pol >= 1) eps_hb(i,i,1,2)= 952.657528272410
2223  IF (pol >= 1) eps_hb(i,i,2,1)= 952.657528272410
2224  IF (pol >= 1) eps_hb(i,i,1,1)= 0.0
2225  IF (pol >= 1) eps_hb(i,i,2,2)= 0.0
2226  IF (pol >= 1) kap_hb(i,i) = 4.353859441452534e-003
2227  IF (pol >= 1) parame(i,6) = 1.85500000000000
2228  IF (pol >= 1) parame(i,7) = 3.43534786736533
2229 
2230  ! IF (pol.EQ.2) mm(i) = 18.015 ! PCIP-SAFT - DQ with my=my_RPT
2231  ! IF (pol.EQ.2) parame(i,1) = 1.0
2232  ! IF (pol.EQ.2) parame(i,2) = 3.14540664928026
2233  ! IF (pol.EQ.2) parame(i,3) = 320.283823615925
2234  ! IF (pol.EQ.2) nhb_typ(i) = 2
2235  ! IF (pol.EQ.2) nhb_no(i,1) = 2
2236  ! IF (pol.EQ.2) nhb_no(i,2) = 2
2237  ! IF (pol.EQ.2) eps_hb(i,i,1,2)= 1335.72887678032
2238  ! IF (pol.EQ.2) eps_hb(i,i,2,1)= 1335.72887678032
2239  ! IF (pol.EQ.2) eps_hb(i,i,1,1)= 0.0
2240  ! IF (pol.EQ.2) eps_hb(i,i,2,2)= 0.0
2241  ! IF (pol.EQ.2) kap_hb(i,i) = 4.162619960844732E-003
2242  ! IF (pol.EQ.2) parame(i,6) = 1.85500000000000
2243  ! IF (pol.EQ.2) parame(i,7) = 2.00000000000000
2244  ! IF (pol.EQ.2) parame(i,11)= 1.45000000000000
2245  ! mm(i) = 18.0150000000000
2246  ! parame(i,1) = 1.0
2247  ! parame(i,2) = 3.11505069470915
2248  ! parame(i,3) = 320.991387913502
2249  ! nhb_typ(i) = 2
2250  ! nhb_no(i,1) = 1
2251  ! nhb_no(i,2) = 1
2252  ! eps_hb(i,i,1,2)= 2037.76329812542
2253  ! eps_hb(i,i,2,1)= 2037.76329812542
2254  ! eps_hb(i,i,1,1)= 0.0
2255  ! eps_hb(i,i,2,2)= 0.0
2256  ! kap_hb(i,i) = 3.763148982832804E-003
2257  ! parame(i,6) = 1.85500000000000
2258  ! parame(i,7) = 2.00000000000000
2259  ! IF (pol.EQ.2) parame(i,11)= 1.45000000000000
2260  IF (pol == 2) mm(i) = 18.015 ! PCIP-SAFT - DQ with my=my_0
2261  IF (pol == 2) parame(i,1) = 1.0
2262  IF (pol == 2) parame(i,2) = 3.11574491885322
2263  IF (pol == 2) parame(i,3) = 322.699984283499
2264  IF (pol == 2) nhb_typ(i) = 2
2265  IF (pol == 2) nhb_no(i,1) = 1
2266  IF (pol == 2) nhb_no(i,2) = 1
2267  IF (pol == 2) eps_hb(i,i,1,2)= 2033.87777692450
2268  IF (pol == 2) eps_hb(i,i,2,1)= 2033.87777692450
2269  IF (pol == 2) eps_hb(i,i,1,1)= 0.0
2270  IF (pol == 2) eps_hb(i,i,2,2)= 0.0
2271  IF (pol == 2) kap_hb(i,i) = 3.815764667176484e-003
2272  IF (pol == 2) parame(i,6) = 1.85500000000000
2273  IF (pol == 2) parame(i,7) = 2.00000000000000
2274  IF (pol == 2) parame(i,11)= 1.45000000000000
2275  ! mm(i) = 18.015 ! Dortmund
2276  ! parame(i,1) = 0.11065254*mm(i)
2277  ! parame(i,2) = 2.36393615
2278  ! parame(i,3) = 300.288589
2279  ! nhb_typ(i) = 2
2280  ! nhb_no(i,1) = 1
2281  ! nhb_no(i,2) = 1
2282  ! eps_hb(i,i,1,2)= 1193.45585
2283  ! eps_hb(i,i,2,1)= 1193.45585
2284  ! eps_hb(i,i,1,1)= 0.0
2285  ! eps_hb(i,i,2,2)= 0.0
2286  ! kap_hb(i,i) = 0.091203519
2287  ! parame(i,6) = 1.8546
2288  ! parame(i,7) = 0.0
2289  ! parame(i,11)= 0.0
2290  CASE ('MBBA')
2291  mm(i) = 267.37
2292  parame(i,1) = 12.194
2293  parame(i,2) = 3.064
2294  parame(i,3) = 270.7
2295  e_lc(i,i) = 13.7 !Hino & Prausnitz
2296  s_lc(i,i) = 0.176 !Hino & Prausnitz
2297  CASE ('PCH5')
2298  mm(i) = 255.41
2299  parame(i,1) = 11.6
2300  parame(i,2) = 3.2
2301  parame(i,3) = 270.7
2302  ! E_LC(i,i) = 16.7 !Hino & Prausnitz
2303  ! S_LC(i,i) = 0.176 !Hino & Prausnitz
2304  e_lc(i,i) = 8.95
2305  s_lc(i,i) = 0.2
2306 
2307  ! mm(i) = 255.41
2308  ! parame(i,1) = 11.6
2309  ! parame(i,2) = 3.2
2310  ! parame(i,3) = 290.7
2311  ! E_LC(i,i) = 7.18
2312  ! S_LC(i,i) = 0.2
2313 
2314  CASE ('Li')
2315  mm(i) = 6.9
2316  parame(i,1) = 1.0
2317  parame(i,2) = 1.4
2318  parame(i,3) = 96.83
2319  parame(i,10)= 1.0
2320  ! the self-association is set to zero in routine F_EXPL for ions
2321  ! nhb_typ(i) = 1
2322  ! nhb_no(i,1) = 3 ! no. of sites of type 1
2323  ! eps_hb(i,i,1,1)= 2000.0
2324  ! kap_hb(i,i) = 0.008
2325  CASE ('Na')
2326  mm(i) = 23.0
2327  parame(i,1) = 1.0
2328  parame(i,2) = 1.9
2329  parame(i,3) = 147.38
2330  parame(i,10)= 1.0
2331  ! the self-association is set to zero in routine F_EXPL for ions
2332  nhb_typ(i) = 1
2333  nhb_no(i,1) = 3 ! no. of sites of type 1
2334  eps_hb(i,i,1,1)= 8946.28257 ! 25C, 3 sites, dG-ref-1
2335  kap_hb(i,i) = 0.001648933
2336  CASE ('Ka')
2337  mm(i) = 39.1
2338  parame(i,1) = 1.0
2339  parame(i,2) = 2.66
2340  parame(i,3) = 221.44
2341  parame(i,10)= 1.0
2342  ! the self-association is set to zero in routine F_EXPL for ions
2343  nhb_typ(i) = 1
2344  nhb_no(i,1) = 3 ! no. of sites of type 1
2345  eps_hb(i,i,1,1)= 3118.336216 ! 25C, 3 sites, dG-ref-1
2346  kap_hb(i,i) = 0.00200559
2347  CASE ('Cs')
2348  mm(i) = 132.9
2349  parame(i,1) = 1.0
2350  parame(i,2) = 3.38
2351  parame(i,3) = 523.28
2352  parame(i,10)= 1.0
2353  ! the self-association is set to zero in routine F_EXPL for ions
2354  ! nhb_typ(i) = 1
2355  ! nhb_no(i,1) = 3 ! no. of sites of type 1
2356  ! eps_hb(i,i,1,1)= 2000.0
2357  ! kap_hb(i,i) = 0.00200559
2358  CASE ('Cl')
2359  mm(i) = 35.5
2360  parame(i,1) = 1.0
2361  parame(i,2) = 3.62
2362  parame(i,3) = 225.44
2363  parame(i,10)= -1.0
2364  ! the self-association is set to zero in routine F_EXPL for ions
2365  nhb_typ(i) = 1
2366  nhb_no(i,1) = 4 ! no. of sites of type 1
2367  eps_hb(i,i,1,1)= 6744.12509 ! 25C, 3 sites, dG-ref-1
2368  kap_hb(i,i) = 0.00155252
2369  CASE ('Br')
2370  mm(i) = 79.9
2371  parame(i,1) = 1.0
2372  parame(i,2) = 3.9
2373  parame(i,3) = 330.82
2374  parame(i,10)= -1.0
2375  ! the self-association is set to zero in routine F_EXPL for ions
2376  nhb_typ(i) = 1
2377  nhb_no(i,1) = 4 ! no. of sites of type 1
2378  eps_hb(i,i,1,1)= 4516.033227 ! 25C, 3 sites, dG-ref-1
2379  kap_hb(i,i) = 0.00200559
2380  CASE ('Io')
2381  mm(i) = 126.9
2382  parame(i,1) = 1.0
2383  parame(i,2) = 4.4
2384  parame(i,3) = 380.60
2385  parame(i,10)= -1.0
2386  ! the self-association is set to zero in routine F_EXPL for ions
2387  nhb_typ(i) = 1
2388  nhb_no(i,1) = 4 ! no. of sites of type 1
2389  eps_hb(i,i,1,1)= 1631.203342 ! 25C, 3 sites, dG-ref-1
2390  kap_hb(i,i) = 0.00200559
2391  CASE ('OH')
2392  mm(i) = 17.0
2393  parame(i,1) = 1.0
2394  parame(i,2) = 3.06
2395  parame(i,3) = 217.26
2396  parame(i,10)= -1.0
2397  ! the self-association is set to zero in routine F_EXPL for ions
2398  nhb_typ(i) = 1
2399  nhb_no(i,1) = 4 ! no. of sites of type 1
2400  eps_hb(i,i,1,1)= 14118.68089 ! 25C, 3 sites, dG-ref-1
2401  kap_hb(i,i) = 0.00200559
2402  CASE ('NO3')
2403  mm(i) = 62.0
2404  parame(i,1) = 1.0
2405  parame(i,2) = 4.12
2406  parame(i,3) = 239.48
2407  parame(i,10)= -1.0
2408  ! the self-association is set to zero in routine F_EXPL for ions
2409  ! nhb_typ(i) = 1
2410  ! nhb_no(i,1) = 4 ! no. of sites of type 1
2411  ! eps_hb(i,i,1,1)= 2000.0
2412  ! kap_hb(i,i) = 0.00200559
2413  CASE ('bf4')
2414  mm(i) = 86.8
2415  parame(i,1) = 1.0
2416  parame(i,2) = 4.51 ! *0.85
2417  parame(i,3) = 164.7
2418  parame(i,10)= -1.0
2419  CASE ('pf6')
2420  mm(i) = 145.0
2421  parame(i,1) = 1.0
2422  parame(i,2) = 5.06
2423  parame(i,3) = 224.9
2424  parame(i,10)= -1.0
2425  CASE ('emim')
2426  mm(i) = 111.16
2427  parame(i,1) = 3.11
2428  parame(i,2) = 4.0
2429  parame(i,3) = 250.0
2430  parame(i,10)= 1.0
2431  CASE ('bmim')
2432  mm(i) = 139.21
2433  ! parame(i,1) = 2.81
2434  ! parame(i,2) = 3.5
2435  parame(i,1) = 3.81
2436  parame(i,2) = 4.0
2437  parame(i,3) = 250.0
2438  parame(i,6) = 0.0
2439  parame(i,10)= 1.0
2440  CASE ('hmim')
2441  mm(i) = 167.27
2442  parame(i,1) = 4.53
2443  parame(i,2) = 4.0
2444  parame(i,3) = 250.0
2445  parame(i,10)= 1.0
2446  CASE ('omim')
2447  mm(i) = 195.32
2448  parame(i,1) = 5.30
2449  parame(i,2) = 4.0
2450  parame(i,3) = 250.0
2451  parame(i,10)= 1.0
2452  CASE ('sw')
2453  parame(i,1) = 1.0
2454  parame(i,2) = 1.0
2455  parame(i,3) = 100.0
2456  parame(i,4) = 0.0
2457  parame(i,5) = 0.0
2458  mm(i) = 1.0
2459  parame(i,6) = 0.1175015839*2.0
2460  ! use Temp. in Kelvin in the input-file. For dimensionless quantities
2461  ! (P*=P*sig**3/epsilon, T*=T*kBol/epsilon, rho*=rho*sig**3) calculate
2462  ! P* = P *1E5 * (1.e-10)^3 / (100*8.31441/6.022045E+23)
2463  ! T* = (T+273.15)/100
2464  ! for rho* go to utilities.f (subroutine SI_DENS) and write
2465  ! density(ph) = dense(ph)*6.0/PI
2466  CASE ('c8-sim')
2467  mm(i) = 114.231
2468  parame(i,1) = mm(i)* 4.095944e-2 ! =4.67883774717337
2469  parame(i,2) = 3.501769
2470  parame(i,3) = 163.8606
2471  ! mm(i) = 114.231000000000
2472  ! parame(i,1) = mm(i)* 3.547001476437745E-002 ! =4.05177525654960
2473  ! parame(i,2) = 3.70988567055814
2474  ! parame(i,3) = 192.787548176343
2475  CASE ('argon_ge')
2476  mm(i) = 39.948
2477  parame(i,1) = mm(i)*0.030327
2478  parame(i,2) = 3.149910
2479  parame(i,3) = 100.188975
2480  CASE ('argon_ge2')
2481  mm(i) = 39.948
2482  parame(i,1) = mm(i)*0.030327
2483  parame(i,2) = 3.149910
2484  parame(i,3) = 0.8*100.188975
2485  CASE default
2486  WRITE (*,*) ' pure component parameters missing for ',compna(i)
2487  stop
2488  END SELECT
2489 
2490  IF ( pol == 2 .AND. parame(i,11) == 0.0 ) THEN
2491  WRITE (*,*) ' polarizability missing for comp. ',compna(i)
2492  stop
2493  END IF
2494 
2495  IF (nhb_typ(i) /= 0) THEN
2496  parame(i,12) = REAL(nhb_typ(i))
2497  parame(i,13) = kap_hb(i,i)
2498  no = 0
2499  DO j=1,nhb_typ(i)
2500  DO k=1,nhb_typ(i)
2501  parame(i,(14+no))=eps_hb(i,i,j,k)
2502  no=no+1
2503  END DO
2504  END DO
2505  DO j=1,nhb_typ(i)
2506  parame(i,(14+no))=REAL(nhb_no(i,j))
2507  no=no+1
2508  END DO
2509  ELSE
2510  DO k=12,25
2511  parame(i,k)=0.0
2512  END DO
2513  END IF
2514 
2515  END DO
2516 
2517 
2518  DO i = 1,ncomp
2519 
2520  DO j = 1,ncomp
2521 
2522  IF (compna(i) == 'ps'.AND.compna(j) == 'cyclohexane')THEN
2523  kij(i,j) = 0.0075
2524  ELSE IF(compna(i) == 'peva'.AND.compna(j) == 'ethylene')THEN
2525  ! -- 0 Gew.% VA-------------
2526  ! kij(i,j) = 0.039
2527  ! -- 7.5 Gew.% VA-------------
2528  ! kij(i,j) = 0.0377325
2529  ! kij(i,j) = 0.0374867
2530  ! ---12.7 Gew.% VA------------
2531  ! kij(i,j) = 0.036854
2532  ! kij(i,j) = 0.0366508
2533  ! ---27.3 Gew.% VA------------
2534  ! kij(i,j) = 0.034386
2535  ! kij(i,j) = 0.0352375
2536  ! ---31.8 Gew.% VA------------
2537  kij(i,j) = 0.033626
2538  ! kij(i,j) = 0.0350795
2539  ! ---42.7 Gew.% VA------------
2540  ! kij(i,j) = 0.031784
2541  ! kij(i,j) = 0.035239
2542  ELSE IF(compna(i) == 'gen'.AND.compna(j) == 'h2o')THEN
2543  kij(i,j) = - 0.2
2544  ELSE IF(compna(i) == 'peva'.AND.compna(j) == 'vinylacetate')THEN
2545  kij(i,j) = 0.019
2546  ELSE IF(compna(i) == 'ps'.AND.compna(j) == 'co2') THEN
2547  IF ( pol == 0 ) kij(i,j) = 0.195
2548  IF ( pol == 1 ) kij(i,j) = 0.06
2549  ELSE IF(compna(i) == 'ps'.AND.compna(j) == 'acetone') THEN
2550  kij(i,j) = 0.021
2551  ELSE IF(compna(i) == 'ps'.AND.compna(j) == 'hexane') THEN
2552  kij(i,j) = 0.012
2553  ELSE IF(compna(i) == 'ps'.AND.compna(j) == 'pentane')THEN
2554  kij(i,j) = 0.005
2555  ELSE IF(compna(i) == 'ps'.AND.compna(j) == 'methylcyclohexane') THEN
2556  kij(i,j) = 0.0073
2557  ELSE IF(compna(i) == 'ps'.AND.compna(j) == 'ethylbenzene')THEN
2558  kij(i,j) = 0.008
2559  ELSE IF(compna(i) == 'pe'.AND.compna(j) == 'co2') THEN
2560  ! kij(i,j) = 0.181
2561  kij(i,j) = 0.088
2562  ELSE IF(compna(i) == 'pe'.AND.compna(j) == 'propane') THEN
2563  kij(i,j) = 0.0206
2564  ELSE IF(compna(i) == 'pe'.AND.compna(j) == 'butane') THEN
2565  kij(i,j) = 0.01
2566  ELSE IF(compna(i) == 'methane'.AND.compna(j) == 'argon') THEN
2567  kij(i,j) = 0.01
2568  ELSE IF(compna(i) == 'methane'.AND.compna(j) == 'butane') THEN
2569  kij(i,j) = 0.026
2570  ELSE IF(compna(i) == 'pe'.AND.compna(j) == 'pentane') THEN
2571  ! kij(i,j) = -0.0195
2572  ELSE IF(compna(i) == 'pe'.AND.compna(j) == 'hexane') THEN
2573  ! kij(i,j) = 0.008
2574  kij(i,j) = 0.004
2575  ELSE IF(compna(i) == 'pe'.AND.compna(j) == 'ethylene') THEN
2576  kij(i,j) = 0.0404
2577  ! kij(i,j) = 0.0423
2578  ! kij(i,j) = 0.044
2579  ELSE IF(compna(i) == 'pe'.AND.compna(j) == 'cyclohexane') THEN
2580  kij(i,j) = -0.1
2581  ELSE IF(compna(i) == 'ldpe'.AND.compna(j) == 'cyclopentane')THEN
2582  kij(i,j) = -0.016
2583  ELSE IF(compna(i) == 'pp'.AND.compna(j) == 'propane') THEN
2584  kij(i,j) = 0.0242
2585  ELSE IF(compna(i) == 'pp'.AND.compna(j) == 'pentane') THEN
2586  kij(i,j) = 0.0137583176
2587  ELSE IF(compna(i) == 'pp'.AND.compna(j) == 'co2') THEN
2588  kij(i,j) = 0.1767 ! without quadrupol-term
2589  kij(i,j) = 0.063 ! with quadrupol-term
2590  ELSE IF(compna(i) == 'pba'.AND.compna(j) == 'ethylene') THEN
2591  kij(i,j) = 0.026
2592  ELSE IF(compna(i) == 'decane'.AND.compna(j) == 'ethane') THEN
2593  kij(i,j) = 0.017
2594  ELSE IF(compna(i) == 'n2'.AND.compna(j) == 'co2') THEN
2595  ! kij(i,j) = -0.04
2596  ELSE IF(compna(i) == 'methane'.AND.compna(j) == 'co2') THEN
2597  kij(i,j) = 0.051875 ! PC-SAFT
2598  IF (pol == 1) kij(i,j) = -0.0353125 ! PCP-SAFT
2599  ELSE IF(compna(i) == 'methane'.AND.compna(j) == 'co') THEN
2600  ! IF (pol == 1) kij(i,j) = -0.003 ! PCP-SAFT
2601  IF (pol == 1) kij(i,j) = 0.018 ! PCP-SAFT
2602  ELSE IF(compna(i) == 'ethane'.AND.compna(j) == 'co2') THEN
2603  kij(i,j) = 0.095
2604  kij(i,j) = 0.021
2605  ! kij(i,j) = 0.024
2606  ELSE IF(compna(i) == 'propane'.AND.compna(j) == 'co2') THEN
2607  kij(i,j) = 0.042
2608  ELSE IF(compna(i) == 'argon_ge'.AND.compna(j) == 'argon_ge2') THEN
2609  read (*,*) kij(i,j)
2610  ELSE IF(compna(i) == 'butane'.AND.compna(j) == 'co2') THEN
2611  ! kij(i,j) = 0.115
2612  ! kij(i,j) = 0.048
2613  kij(i,j) = 0.036
2614  ELSE IF(compna(i) == 'pentane'.AND.compna(j) == 'co2') THEN
2615  kij(i,j) = 0.143 ! without quadrupol-term
2616  kij(i,j) = 0.0 ! with quadrupol-term
2617  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == 'co2') THEN
2618  ! kij(i,j) = 0.125 ! without quadrupol-term
2619  kij(i,j) = 0.0495
2620  ELSE IF(compna(i) == 'heptane'.AND.compna(j) == 'co2') THEN
2621  kij(i,j) = 0.11 ! without quadrupol-term
2622  ! kij(i,j) = 0.05
2623  ! kij(i,j) = 0.039 ! with quadrupol-term
2624  ELSE IF(compna(i) == 'decane'.AND.compna(j) == 'co2') THEN
2625  ! kij(i,j) = 0.128 ! without quadrupol-term
2626  kij(i,j) = 0.053 ! with quadrupol-term
2627  ELSE IF(compna(i) == 'dodecane'.AND.compna(j) == 'co2') THEN
2628  kij(i,j) = 0.12 ! without quadrupol-term
2629  kij(i,j) = 0.0508 ! with quadrupol-term
2630  ELSE IF(compna(i) == 'benzene'.AND.compna(j) == 'co2') THEN
2631  ! kij(i,j) = 0.087968750000 ! without quadrupol-term
2632  ! kij(i,j) = 0.008203125 ! only co2 quadrupol
2633  kij(i,j) = 0.042 ! both quadrupol
2634  ! kij(i,j) = 0.003 ! both quadrupol
2635  ELSE IF(compna(i) == 'toluene'.AND.compna(j) == 'co2') THEN
2636  ! kij(i,j) = 0.110784912 ! without quadrupol-term
2637  kij(i,j) = 0.0305 ! with quadrupol-term
2638  ELSE IF(compna(i) == 'cyclohexane'.AND.compna(j) == 'co2') THEN
2639  kij(i,j) = 0.13
2640  lij(i,j) = - 0.00
2641  ! kij(i,j) = 0.045
2642  ELSE IF(compna(i) == 'chloromethane'.AND.compna(j) == 'co2')THEN
2643  ! kij(i,j) = 0.04 ! PC-SAFT
2644  kij(i,j) = 0.025 ! PCP-SAFT
2645  ! kij(i,j) = 0.083 ! PCIP-SAFT
2646  ELSE IF(compna(i) == 'acetone'.AND.compna(j) == 'n2')THEN
2647  kij(i,j) = 0.035211 ! PCP-SAFT
2648  lij(i,j) = + 0.013225 ! PCP-SAFT
2649  kij(i,j) = 0.023 ! PCP-SAFT
2650  lij(i,j) = + 0.013225 ! PCP-SAFT
2651  kij(i,j) = 0.037676 ! PCP-SAFT (with more emphasis on crit. pt.)
2652  lij(i,j) = 0.0 ! PCP-SAFT (with more emphasis on crit. pt.)
2653  !kij(i,j) = 1.722238535635467E-002 ! PCP-SAFT
2654  !lij(i,j) = 2.815974678394451E-003 ! PCP-SAFT
2655  !kij(i,j) = 1.931522058164026E-002 ! PCP-SAFT
2656  !lij(i,j) = 0.0 ! PCP-SAFT
2657  !kij(i,j) = 1.641053794134795E-002 ! PCP-SAFT
2658  !lij(i,j) = -5.850421759950764E-003 ! PCP-SAFT
2659  if ( num == 0 ) write (*,*) 'calculation with lij only possible with num=1'
2660  if ( num == 0 ) stop 5
2661  ELSE IF(compna(i) == 'acetone'.AND.compna(j) == 'co2')THEN
2662  kij(i,j) = 0.015 ! PC-SAFT
2663  IF (pol == 1) kij(i,j) = -0.02 ! PCP-SAFT
2664  IF (pol == 2) kij(i,j) = -0.005 ! PCIP-SAFT where DQ with my=my_vacuum
2665  ! IF (pol.EQ.2) kij(i,j) = 0.0 ! PCIP-SAFT where DQ with my=my_RPT
2666  ELSE IF(compna(i) == 'methanol'.AND.compna(j) == 'co2')THEN
2667  ! kij(i,j) = 0.0288 ! PC-SAFT
2668  ! kij(i,j) = - 0.035 ! PCP-SAFT for co2 and PC-SAFT methanol
2669  ! kij(i,j) = - 0.035 ! PCP-SAFT
2670  ! lij(i,j) = 0.3 ! PCP-SAFT
2671  ELSE IF(compna(i) == 'dimethyl-ether'.AND.compna(j) == 'co2')THEN
2672  kij(i,j) = 0.00896894 ! PC-SAFT
2673  ! kij(i,j) = - 0.015 ! PCP-SAFT
2674  ELSE IF(compna(i) == 'dimethyl-ether'.AND.compna(j) == 'h2o')THEN
2675  ! kij(i,j) = -0.134 ! PC-SAFT
2676  ELSE IF(compna(i) == 'dichloromethane'.AND.compna(j) == 'co2')THEN
2677  ! kij(i,j) = 0.06881725 ! PC-SAFT
2678  ! kij(i,j) = 0.05839145 ! PCP-SAFT
2679  kij(i,j) = -0.00944346 ! PCP-SAFT co2 dichloromethane PC-SAFT
2680  ! kij(i,j) = 0.06 ! PCIP-SAFT
2681  ELSE IF(compna(i) == 'h2s'.AND.compna(j) == 'methane')THEN
2682  ! kij(i,j) = 0.0414 ! PC-SAFT
2683  kij(i,j) = 0.0152 ! PCP-SAFT Dipole momnet (d with Q)
2684  ELSE IF(compna(i) == 'butane'.AND.compna(j) == 'h2s')THEN
2685  kij(i,j) = -0.002 ! PCP-SAFT
2686  ELSE IF(compna(i) == 'methanol'.AND.compna(j) == 'h2s')THEN
2687  kij(i,j) = 0.0 ! PCP-SAFT
2688  lij(i,j) = 0.0 ! PCP-SAFT
2689  ELSE IF(compna(i) == 'co2'.AND.compna(j) == 'hydrogen') THEN
2690  ! lij(i,j) = -0.08 !!!!! Lij not kij !!!!
2691  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == 'n2') THEN
2692  kij(i,j) = 0.11
2693  ELSE IF(compna(i) == 'propane'.AND.compna(j) == 'n2') THEN
2694  kij(i,j) = 0.0251171875
2695  ELSE IF(compna(i) == 'co2'.AND.compna(j) == 'hexadecane') THEN
2696  ! kij(i,j) = 0.1194 ! PC-SAFT ohne QQ
2697  kij(i,j) = 0.0588
2698  ELSE IF(compna(i) == 'ethane'.AND.compna(j) == 'acetone') THEN
2699  ! kij(i,j) = 0.065 ! no DD
2700  kij(i,j) = 0.038 ! DD non-polarizable
2701  ! kij(i,j) = 0.025 ! DD polarizable
2702  ELSE IF(compna(i) == 'butane'.AND.compna(j) == 'acetone') THEN
2703  ! kij(i,j) = 0.065 ! no DD
2704  kij(i,j) = 0.037 ! DD non-polarizable
2705  ! kij(i,j) = 0.025 ! DD polarizable
2706  ELSE IF(compna(i) == 'pentane'.AND.compna(j) == 'acetone') THEN
2707  ! kij(i,j) = 0.072 ! no DD
2708  ! kij(i,j) = 0.041 ! DD non-polarizable
2709  kij(i,j) = 0.039 ! DD polarizable
2710  ! kij(i,j) = 0.035 ! DD polarizable
2711  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == 'acetone') THEN
2712  ! kij(i,j) = 0.063
2713  kij(i,j) = 0.038 ! PCP-SAFT
2714  ! kij(i,j) = 0.036 ! PCIP-SAFT
2715  ELSE IF(compna(i) == 'heptane'.AND.compna(j) == 'acetone') THEN
2716  kij(i,j) = 0.035 ! PCP-SAFT
2717  ELSE IF(compna(i) == 'decane'.AND.compna(j) == 'acetone') THEN
2718  ! kij(i,j) = 0.059 ! no DD
2719  ! kij(i,j) = 0.03281250 ! DD non-polarizable
2720  kij(i,j) = 0.028 ! DD polarizable
2721  ELSE IF(compna(i) == 'hexadecane'.AND.compna(j) == 'acetone') THEN
2722  ! kij(i,j) = 0.07 ! no DD
2723  ! kij(i,j) = 0.0415 ! DD non-polarizable
2724  kij(i,j) = 0.035 ! DD polarizable
2725  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == 'butanone')THEN
2726  kij(i,j) = 0.027 ! PCP-SAFT
2727  ! kij(i,j) = 0.033 ! PCP-SAFT with lij
2728  ! lij(i,j) = 0.13 ! PCP-SAFT
2729  ! kij(i,j) = 0.042 ! PC-SAFT
2730  ELSE IF(compna(i) == 'heptane'.AND.compna(j) == 'butanone')THEN
2731  kij(i,j) = 0.042 ! no DD
2732  ! kij(i,j) = 0.027 ! DD non-polarizable
2733  ELSE IF(compna(i) == 'heptane'.AND.compna(j) == '2-pentanone')THEN
2734  kij(i,j) = 0.041 ! no DD
2735  ! kij(i,j) = 0.031 ! DD non-polarizable
2736  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == '3-pentanone')THEN
2737  kij(i,j) = 0.0
2738  ELSE IF(compna(i) == 'pentane'.AND.compna(j) == 'propanal')THEN
2739  ! kij(i,j) = 0.055 ! no DD
2740  kij(i,j) = 0.027 ! DD non-polarizable
2741  ! kij(i,j) = 0.026 ! DD polarizable 22
2742  ELSE IF(compna(i) == 'cyclohexane'.AND.compna(j) == 'propanal')THEN
2743  ! kij(i,j) = 0.06 ! no DD
2744  kij(i,j) = 0.036 ! DD non-polarizable
2745  kij(i,j) = 0.035 ! DD polarizable 22
2746  ELSE IF(compna(i) == 'heptane'.AND.compna(j) == 'butanal')THEN
2747  kij(i,j) = 0.041 ! no DD
2748  ! kij(i,j) = 0.025 ! DD non-polarizable
2749  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == 'thf')THEN
2750  kij(i,j) = 0.012 ! PCP-SAFT
2751  ELSE IF(compna(i) == 'octane'.AND.compna(j) == 'thf')THEN
2752  kij(i,j) = 0.012 ! PCP-SAFT
2753  ELSE IF(compna(i) == 'decane'.AND.compna(j) == 'thf')THEN
2754  kij(i,j) = 0.012 ! PCP-SAFT
2755  ELSE IF(compna(i) == 'toluene'.AND.compna(j) == 'dmso')THEN
2756  ! kij(i,j) = 0.025 ! no DD
2757  kij(i,j) = - 0.0105 ! DD non-polarizable
2758  ! kij(i,j) = - 0.019 ! DD polarizable
2759  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == 'acrylonitrile')THEN
2760  kij(i,j) = - 0.05 ! DD polarizable
2761  ELSE IF(compna(i) == 'heptane' .AND. compna(j) == 'butyronitrile')THEN
2762  kij(i,j) = - 0.002 ! DD polarizable 11
2763  kij(i,j) = 0.002 ! DD polarizable 22
2764  ELSE IF(compna(i) == '1-butene'.AND.compna(j) == 'dmf')THEN
2765  ! kij(i,j) = 0.04 ! no DD
2766  ! kij(i,j) = 0.004 ! DD non-polarizable
2767  kij(i,j) = 0.005 ! DD polarizable 22
2768  ELSE IF(compna(i) == 'cyclohexane'.AND.compna(j) == 'dmf')THEN
2769  kij(i,j) = 0.0135 ! DD polarizable 11
2770  kij(i,j) = 0.022 ! DD polarizable 22
2771  ELSE IF(compna(i) == 'ethylene'.AND.compna(j) == 'dmf')THEN
2772  ! kij(i,j) = - 0.0215 ! DD polarizable 11
2773  kij(i,j) = - 0.01 ! DD polarizable 22
2774  ELSE IF(compna(i) == 'nbutyl-ethanoate'.AND.compna(j) == 'dmf')THEN
2775  ! kij(i,j) = 0.016 ! no DD
2776  ! kij(i,j) = -0.01 ! DD non-polarizable
2777  kij(i,j) = - 0.015 ! DD polarizable 22
2778  ELSE IF(compna(i) == 'methylacetate' .AND. compna(j) == 'cyclohexane')THEN
2779  kij(i,j) = 0.066 ! PC-SAFT
2780  ! kij(i,j) = 0.061 ! PCP-SAFT
2781  ! kij(i,j) = 0.0625 ! PCIP-SAFT
2782  ELSE IF(compna(i) == 'methylacetate'.AND.compna(j) == 'decane')THEN
2783  kij(i,j) = 0.0625 ! PCIP-SAFT
2784  ELSE IF(compna(i) == 'methylacetate' .AND. compna(j) == 'methanol')THEN
2785  ! kij(i,j) = -0.07 ! PCIP-SAFT
2786  ELSE IF(compna(i) == 'pentane' .AND. compna(j) == 'propionitrile')THEN
2787  kij(i,j) = 0.0498
2788  IF (pol >= 1) kij(i,j) = -0.01
2789  IF (pol >= 2) kij(i,j) = -0.027
2790  ELSE IF(compna(i) == 'hexane' .AND. compna(j) == 'propionitrile')THEN
2791  kij(i,j) = 0.05
2792  IF (pol >= 1) kij(i,j) = 0.0
2793  IF (pol >= 2) kij(i,j) = -0.03
2794  ELSE IF(compna(i) == 'octane' .AND. compna(j) == 'propionitrile')THEN
2795  kij(i,j) = 0.0 ! DD polarizable 22
2796  ELSE IF(compna(i) == 'cyclohexane' .AND. compna(j) == 'nitromethane')THEN
2797  kij(i,j) = 0.14 ! no DD
2798  ! kij(i,j) = 0.07 ! DD non-polarizable
2799  ! kij(i,j) = 0.055 ! DD polarizable 22
2800  ELSE IF(compna(i) == 'cyclohexane' .AND. compna(j) == 'nitroethane')THEN
2801  ! kij(i,j) = 0.06 ! no DD
2802  kij(i,j) = 0.03 ! DD polarizable 22
2803  ELSE IF(compna(i) == 'acetone' .AND. compna(j) == 'nitromethane')THEN
2804  ! kij(i,j) = - 0.017 ! no DD
2805  kij(i,j) = - 0.021 ! DD non-polarizable
2806  ! kij(i,j) = - 0.023 ! DD polarizable 22
2807  ELSE IF(compna(i) == 'acetone' .AND. compna(j) == 'h2o')THEN
2808  kij(i,j) = - 0.2 ! PCP-SAFT (no cross-association)
2809  ELSE IF(compna(i) == 'methylcyclohexane' .AND. compna(j) == 'acetonitrile')THEN
2810  ! kij(i,j) = 0.09 ! no DD
2811  ! kij(i,j) = 0.033 ! DD non-polarizable
2812  ! kij(i,j) = 0.025 ! DD polarizable 22
2813  kij(i,j) = 0.04 ! DD polarizable 22 und my angepasst
2814  ELSE IF(compna(i) == 'ethylacetate' .AND. compna(j) == 'h2o')THEN
2815  if ( pol == 1) kij(i,j) = - 0.08
2816  ELSE IF(compna(i) == 'ethylacetate' .AND. compna(j) == 'acetonitrile')THEN
2817  kij(i,j) = 0.007 ! no DD
2818  ! kij(i,j) = -0.045 ! DD polarizable 22
2819  ELSE IF(compna(i) == 'dimethyl-ether' .AND. compna(j) == 'propane')THEN
2820  ! kij(i,j) = 0.03 ! no DD
2821  kij(i,j) = 0.0225 ! DD non-polarizable
2822  ELSE IF(compna(i) == 'dimethyl-ether' .AND. compna(j) == 'butane')THEN
2823  kij(i,j) = 0.0295 ! DD non-polarizable
2824  ELSE IF(compna(i) == 'benzene' .AND. compna(j) == 'pentane')THEN
2825  ! kij(i,j) = 0.012968750 ! ohne QQ
2826  ! kij(i,j) = 0.004921875 ! mit QQ=5.6D (gefittet)
2827  ! kij(i,j) = -0.006406250 ! mit QQ=7.45D (Literatur)
2828  ELSE IF(compna(i) == 'benzene' .AND. compna(j) == 'heptane')THEN
2829  kij(i,j) = 0.01328125
2830  ! kij(i,j) = 0.0038
2831  ELSE IF(compna(i) == 'benzene' .AND. compna(j) == '1-hexene')THEN
2832  kij(i,j) = 0.0067
2833  ELSE IF(compna(i) == 'ethylene' .AND. compna(j) == 'co2') THEN
2834  kij(i,j) = 0.04
2835  kij(i,j) = -0.029
2836  ELSE IF(compna(i) == 'ethylene' .AND. compna(j) == 'vinylacetate') THEN
2837  kij(i,j) = - 0.013847
2838  ELSE IF(compna(i) == 'triacontane' .AND. compna(j) == 'ethylene') THEN
2839  kij(i,j) = 0.028
2840  ELSE IF(compna(i) == 'triacontane' .AND. compna(j) == 'methane')THEN
2841  ! kij(i,j) = 0.061953125 ! polyethylene parameters
2842  kij(i,j) = 0.039609375 ! param. by extrapolation of n-alkanes
2843  ELSE IF(compna(i) == 'tetracontane' .AND. compna(j) == 'methane')THEN
2844  ! kij(i,j) = 0.06515625 ! polyethylene parameters
2845  kij(i,j) = 0.04453125 ! param. by extrapolation of n-alkanes
2846  ! --- kij and lij adjusted -------
2847  ! kij(i,j) = 0.045786119 ! param. by extrapolation of n-alkanes
2848  ! lij(i,j) = +8.53466437d-4 ! param. by extrapolation of n-alkanes
2849  ELSE IF(compna(i) == 'eicosane' .AND. compna(j) == 'methane')THEN
2850  kij(i,j) = 0.0360134457445
2851  ELSE IF(compna(i) == 'tetracontane' .AND. compna(j) == 'methane')THEN
2852  kij(i,j) = 0.0360134457445 ! assumed equal to eicosane-C1
2853  ELSE IF(compna(i) == 'chlorobenzene' .AND. compna(j) == 'cyclohexane') THEN
2854  kij(i,j) = 0.013
2855  ELSE IF(compna(i) == 'chloroethane' .AND. compna(j) == 'butane')THEN
2856  kij(i,j) = 0.025
2857  ELSE IF(compna(i) == 'tetrachloromethane' .AND. compna(j) == '2-methylpentane') THEN
2858  kij(i,j) = 0.0070105
2859  ELSE IF(compna(i) == 'tetrachloromethane' .AND. compna(j) == 'hexane') THEN
2860  kij(i,j) = 0.004
2861  ELSE IF(compna(i) == 'hydrogen' .AND. compna(j) == 'hexane') THEN
2862  kij(i,j) = 0.1501
2863  ELSE IF(compna(i) == 'ethanol' .AND. compna(j) == 'co2') THEN
2864  ! kij(i,j) = -0.08
2865  ELSE IF(compna(i) == 'ethanol' .AND. compna(j) == 'propane') THEN
2866  kij(i,j) = - 0.07
2867  ELSE IF(compna(i) == 'ethanol' .AND. compna(j) == 'ethane') THEN
2868  kij(i,j) = 0.0
2869  ELSE IF(compna(i) == 'ethanol' .AND. compna(j) == 'butane') THEN
2870  kij(i,j) = 0.028
2871  kij(i,j) = 0.016
2872  ELSE IF(compna(i) == 'ethanol' .AND. compna(j) == 'cyclohexane')THEN
2873  kij(i,j) = 0.037
2874  ELSE IF(compna(i) == 'ethanol' .AND. compna(j) == '2-methylpentane') THEN
2875  kij(i,j) = 0.028
2876  ELSE IF(compna(i) == 'ethanol' .AND. compna(j) == '1-octanol')THEN
2877  kij(i,j) = 0.06
2878  ELSE IF(compna(i) == 'methanol' .AND. compna(j) == 'cyclohexane') THEN
2879  kij(i,j) = 0.0508
2880  ! kij(i,j) = 0.03
2881  ELSE IF(compna(i) == 'methanol' .AND. compna(j) == 'heptane')THEN
2882  kij(i,j) = 0.034
2883  ELSE IF(compna(i) == 'methanol' .AND. compna(j) == 'octane')THEN
2884  kij(i,j) = 1.79428322e-002
2885  lij(i,j)= 4.022964e-005
2886  if ( i > j ) lij(i,j) = - lij(i,j)
2887  if ( i > j ) write (*,*) 'sign of lij entry depends on index. Changed sign !'
2888  if ( i > j ) read (*,*)
2889  ELSE IF(compna(i) == 'methanol' .AND. compna(j) == 'decane')THEN
2890  ! kij(i,j) = 0.042 ! PC-SAFT
2891  kij(i,j) = 0.0126865 ! PCP-SAFT
2892  ! kij(i,j) = 0.000 ! PCIP-SAFT
2893  ELSE IF(compna(i) == 'methanol' .AND. compna(j) == 'isobutane') THEN
2894  kij(i,j) = 0.051
2895  ELSE IF(compna(i) == 'methanol' .AND. compna(j) == '1-octanol') THEN
2896  kij(i,j) = 0.02
2897  ELSE IF(compna(i) == '1-butanol' .AND. compna(j) == 'butane') THEN
2898  kij(i,j) = 0.015
2899  ELSE IF(compna(i) == '1-nonanol' .AND. compna(j) == 'co2') THEN
2900  kij(i,j) = 0.076
2901  kij(i,j) = 0.01443
2902  ELSE IF(compna(i) == '1-propanol' .AND. compna(j) == 'ethylbenzene') THEN
2903  kij(i,j) = 0.0251757813
2904  ELSE IF(compna(i) == 'decane'.AND.compna(j) == 'ethanol') THEN
2905  kij(i,j) = 0.085
2906  ELSE IF(compna(i) == 'hexane'.AND.compna(j) == '1-chlorobutane') THEN
2907  kij(i,j) = 0.017
2908  ELSE IF(compna(i) == 'aniline'.AND.compna(j) == 'methylcyclopentane') THEN
2909  kij(i,j) = 0.0153
2910  ELSE IF(compna(i) == 'heptane'.AND.compna(j) == 'nbutyl-ethanoate')THEN
2911  kij(i,j) = 0.027
2912  ELSE IF(compna(i) == '1-hexene'.AND.compna(j) == 'ethyl-ethanoate')THEN
2913  kij(i,j) = 0.026
2914  ELSE IF(compna(i) == 'co2'.AND.compna(j) == '1-butanol')THEN
2915  ! kij(i,j) = 0.075
2916  kij(i,j) = 0.0
2917  ELSE IF(compna(i) == 'acrylic-acid'.AND.compna(j) == 'co2')THEN
2918  kij(i,j) = -0.1
2919  ELSE IF(compna(i) == 'bmim'.AND.compna(j) == 'hydrogen')THEN
2920  lij(i,j) = 0.55 !!!!! Lij not kij !!!!
2921  ELSE IF(compna(i) == 'bf4'.AND.compna(j) == 'hydrogen')THEN
2922  lij(i,j) = 0.55 !!!!! Lij not kij !!!!
2923  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'butane')THEN !K.R.Hall FPE 2007 254 112-125 kij=0.1850
2924  kij(i,j) = -0.07
2925  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == '1-butanol')THEN
2926  kij(i,j) = -0.015
2927  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'aniline')THEN
2928  kij(i,j) = 0.0
2929  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'methanol') THEN
2930  kij(i,j) = -0.02
2931  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'ethanol') THEN
2932  kij(i,j) = -0.027
2933  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'styrene') THEN
2934  kij(i,j) = 0.1
2935  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'propyl-ethanoate') THEN
2936  kij(i,j) = -0.205
2937  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'ethyl-propanoate') THEN
2938  kij(i,j) = 0.0
2939  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == '1-pentanol') THEN
2940  kij(i,j) = 0.0165
2941  kij(i,j) = -0.015
2942  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == '1-nonanol') THEN
2943  kij(i,j) = 0.0
2944  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'methane') THEN
2945  ! kij(i,j) = +0.06
2946  kij(i,j) = -0.08
2947  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'propane') THEN
2948  kij(i,j) = 0.02
2949  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'hexane') THEN
2950  kij(i,j) = 0.2
2951  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'acetic-acid') THEN
2952  kij(i,j) = -0.0
2953  ELSE IF(compna(i) == 'h2o'.AND.compna(j) == 'co2') THEN
2954  if (pol == 0) kij(i,j) = 0.0030625 ! for T=50C, according to X.Tang
2955  ! stop 5 ! very T-dependent
2956  ELSE IF(compna(i) == 'toluene'.AND.compna(j) == 'acetic-acid') THEN
2957  kij(i,j) = -0.1
2958  ELSE IF(compna(i) == 'caproic-acid'.AND.compna(j) == 'cyclohexane') THEN
2959  kij(i,j) = 0.041531
2960  ELSE IF(compna(i) == '1-octanol'.AND.compna(j) == 'h2o')THEN
2961  kij(i,j) = 0.07
2962  ELSE IF(compna(i) == 'acetone'.AND.compna(j) == 'benzene')THEN
2963  kij(i,j) = 0.02132466 ! PC-SAFT
2964  ! kij(i,j) = 0.01495148 ! PCP-SAFT
2965  ! kij(i,j) = -0.00735575 ! PCP-SAFT but non-polar benzene
2966  ELSE IF(compna(i) == '1-propanol'.AND.compna(j) == 'benzene')THEN
2967  kij(i,j) = 0.02017
2968  ELSE IF(compna(i) == '2-propanol'.AND.compna(j) == 'benzene')THEN
2969  kij(i,j) = 0.021386
2970  ELSE IF(compna(i) == '1-pentanol'.AND.compna(j) == 'benzene')THEN
2971  kij(i,j) = 0.0129638671875
2972  ELSE IF(compna(i) == 'ethanediol'.AND.compna(j) == 'dodecane')THEN
2973  kij(i,j) = 0.08
2974  ELSE IF(compna(i) == 'CH2F2' .AND. compna(j) == 'co2') THEN
2975  kij(i,j) = 2.2548828125e-2
2976  ELSE IF(compna(i) == 'dmso' .AND. compna(j) == 'co2') THEN
2977  kij(i,j) = -0.00
2978  ELSE IF(compna(i) == 'dmf'.AND.compna(j) == 'h2o')THEN
2979  kij(i,j) = -0.0
2980  ELSE IF(compna(i) == 'decane'.AND.compna(j) == 'h2o')THEN
2981  kij(i,j) = 0.11
2982  ELSE IF(compna(i) == '11difluoroethane'.AND.compna(j) == 'HF')THEN
2983  kij(i,j) = 0.032 ! association: eps_kij = 0.16
2984  ELSE IF(compna(i) == '11difluoroethane'.AND.compna(j) == 'co2')THEN
2985  kij(i,j) = -0.004 ! PCP-SAFT (taken from simulation)
2986  ELSE IF(compna(i) == 'difluoromethane'.AND.compna(j) == 'HF')THEN
2987  kij(i,j) = -0.02
2988  ELSE IF(compna(i) == 'naphthalene'.AND.compna(j) == 'co2')THEN
2989  kij(i,j) = 0.137 ! angepasst an SVLE-Linie (tradition.CO2-Parameter)
2990  kij(i,j) = 0.09 ! angepasst an SVLE-Linie (tradition.CO2-Parameter)
2991  ELSE IF(compna(i) == 'pg2'.AND.compna(j) == 'methanol')THEN
2992  kij(i,j) = 0.03
2993  ELSE IF(compna(i) == 'pg2'.AND.compna(j) == 'co2')THEN
2994  ! kij(i,j) = 0.05
2995  ELSE IF(compna(i) == 'PCH5'.AND.compna(j) == 'co2')THEN
2996  ! kij(i,j) = -0.047
2997  kij(i,j) = +0.055
2998  ! kij(i,j) = +0.036
2999  ELSE IF (compna(i) == 'pu' .AND. compna(j) == 'cyclopentane') THEN
3000  kij(i,j) = 8.7268282271172337e-002 !adjusted to solubility
3001  ELSE
3002  END IF
3003 
3004  kij(j,i) = kij(i,j)
3005  lij(j,i) = -lij(i,j)
3006 
3007  END DO
3008 
3009  END DO
3010 
3011 END SUBROUTINE pcsaft_par
basic_variables
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW This module contains paramete...
Definition: modules.f90:29