Molecular Modelling of CMS Membranes

With the increasing demand for developing alternative technologies for carbon capture, polymeric membranes have been widely researched as potential CO2 separation and capture media. 6FDA/BPDA-DAM is an excellent precursor polymer for creating high-quality carbon molecular sieve membranes through pyrolysis. The polymer and the derived carbon molecular sieve membranes have shown excellent selectivity and solubility towards CO2 gas molecules due to a distribution of ultra-micropores and micro-pores. We have exploited molecular dynamics simulations to develop a molecular model for CMS membrane to understand better the statistics and the structure of the pores in a melt. Also, the use of a combination of grand canonical Monte Carlo (GCMC) and isothermal isobaric (NPT) molecular dynamics simulations to obtain the CO2 adsorption isotherm of the polymer matrix, including matrix swelling effects. 2022 BIOVIA Conference ​​​​​​​

@JW ​​​​​​​@ST ​​​​​​​@KZ ​​​​​​​@JC ​​​​​​​