Medea Training: Simulations of Gas Separation Through Nanofiltration
Our first UGM plenary talk covered means of creating novel resilient nanofiltration membranes aimed at improving the efficiency of the industrial chemical separation processes responsible for 15% of all global CO2 emissions.
This training session will focus on an atomic scale approach to simulating a pressure-driven gas separation process involving a nanoporous polymer membrane.
We will explain and demonstrate the steps for building a model that will enable you to evaluate the performance of existing and novel nanoporous polymer membranes. These models then serve as input for non-equilibrium molecular dynamics (NEMD) simulations in which a pressure gradient drives the transport of a gas mixture through a membrane. These simulation procedures are implemented in a computational workflow (MedeA flowchart) in which a membrane model is combined with a gas mixture, an NEMD simulation is performed, and the results of a simulation are automatically analyzed with tables and visualized with graphs that are selected by the user.