Molecular Simulation Analysis Tools for Gas Adsorption in Polymeric Members

Molecular simulations protocols will be designed to understand on a molecular level how gas molecules are adsorbed by and diffuse through furan-based polymer membranes. The simulations themselves will be performed using standard simulation packages (LAMMPS, CASSANDRA, RASPA, etc.), so it is not anticipated that major simulation software will be developed. Analysis programs and scripts will be written that they could be potentially made public. As the potential energy force-fields for these polymer systems do not currently exist in the literature, they will be built using hybrids of existing forcefields for the individual backbone and functional groups. This would represent a new computer model for these polymers, which would be shared with the public in publications resulting from this work. These models will be tested against experiment and if necessary modified.

Link to project: Gas Separation Using Furanic-Based Polymer Membranes – Project H2 2020 | AIChE