This project is designed to test various equations of states including SAFT in understanding the thermodynamics of polymer blends and how immiscible blends undergo demixing using a modified Cahn-Hilliard framework.

There are two ways to set up the environment with relevant dependencies for the CH side of the project. The first is using Anaconda environments, and the second is to use a Singularity container. The conda env is better suited for local development as Singularity cannot be run on a Windows WSL or Mac natively. The Singularity container is better suited for HPC use.

Essentially, the two main dependencies are Fenics >= 2018.1.0 and pyyaml.

To set up the conda env:

conda create -n fenicsproject -c conda-forge fenics

You also need to install the pyyaml within the environment

conda activate fenicsproject
pip install pyyaml 

Another alternative is to create the environment with the available environment.yml file in the repo:

conda env create -f ./fenics2019/environment.yml

To build a Singularity container foo.sif with the relevant dependencies:

singularity build foo.sif ./fenics2019/test.def

If you are on a cluster or do not have sudo access, an alternative might be to pull a container with the relevant dependencies:

singularity pull library://trlandet/default/ocellaris:2019.0.2

The main code is captured in binary.py. To run the script by itself:

Within the conda env:

conda activative fenicsproject
python binary.py

Using singularity, assuming the container is in the current directory:

singularity exec ./ocllaris:2019.0.2.sif python3 binary.py

To change various parameters in the simulation, you need to modify the params.yml file:

# mole fraction of A
A_RAW: 0.5

# Thermo model
GIBBS: FH

# Materials
MATERIAL_CHOICE: PS_PMMA
...

The various thermodynamic models are captured within the binary.py script and can be selected based on selecting an appropriate model GIBBS in the params.yml file. For instance, FH corresponds to the Flory-Huggins model.