Modelling across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 1-Atomistic Approach.

ABSTRACT: In this work, we assessed the CO₂ and CH₄ sorption and transport in copolymers of 3-hydroxybutyrate and 3-hydroxyvalerate (PHBV), which showed good CO₂ capture potential in our previous papers, thanks to their good solubility-selectivity, and are potential biodegradable alternatives to standard membrane-separation materials. Experimental tests were carried out on a commercial material containing 8% of 3-hydroxyvalerate (HV), while molecular modelling was used to screen the performance of the copolymers across the entire composition range by simulating structures with 0%, 8%, 60%, and 100% HV, with the aim to provide a guide for the selection of the membrane material. The polymers were simulated using molecular dynamics (MD) models and validated against expe

SUBMITTER: Papchenko K 

PROVIDER: S-EPMC10097394 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature