MoDeNa  1.0
Software framework facilitating sequential multi-scale modelling

Integrates Solubility model into the MoDeNa software framework. More...


 Example Workflow
 Example simulation with Solubility model.



Detailed Description

Integrates Solubility model into the MoDeNa software framework.




Scope of this module

The solubility module calculates an effective Henry coefficient of a gaseous component in a mixture. The module consists of two main components:
  • The detailed model
  • The surrogate model
The PCSAFT equation of state is used as the detailed model. The detailed model takes temperature and the liquid composition as input values and subsequently performs a bubble point calculation in order to obtain the composition of the coexisting vapor phase and returns an effective Henry coefficient as result. This coefficient is defined as $H_i = {y_i p}{x_i} $ where $x_i$ and $y_i$ denote the molar fractions of component i in the liquid and vapor phase, respectively, and p denotes the equilibrium pressure. Which components are present in the system is defined using index sets.The surrogate model is a simple exponential function with three adjustable parameters, A, B and C: $H_i(T) = A {exp} (B(1/T - 1/C)) $.A nonlinear least-squares algorithm is used to determine the optimal values of these parameters in order to correlate the results of the detailed model as closely as possible.


In order to compile and run the module a fortran compiler, preferably gfortran, needs to be installed. A makefile to compile the detailed model code is provided.

Compilation and Execution of the detailed model

  • Compilation: make
  • Execution: ./pcsaft

Input / Output

Module inputs:
  • Temperature (Kelvin)
  • Composition of liquid phase (Molar fractions)
Module outputs:
  • Effective Henry coefficient (bar)


On initialisation of the module, the surrogate model parameters are adjusted to the initial data points which have to be set in the module prior to program execution. Subsequently, as long as the input temperatures do not fall outside this initial temperature intervall, only the surrogate model is evaluated at a model call. Once the module is called with a temperature outside this intervall, new data points are generated according to the out of bounds strategy which also needs to be specified in the module and the parameters of the surrogate model are readjusted.