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UGM-training-Simulations of Gas Separation Through Nanofiltration
Presented by René Windiks
Thursday, October 6th
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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.