Modelling Across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 2-Multiscale Approach.

ABSTRACT: The majority of materials used for membrane-based separation of gas mixtures are non-renewable and non-biodegradable, and the assessment of alternative bio-based polymers requires expensive and time-consuming experimental campaigns. This effort can be reduced by adopting suitable modelling approaches. In this series of works, we propose various modelling approaches to assess the CO₂/CH₄ separation performance of eight different copolymers of 3-hydroxybutyrate and 3-hydroxyvalerate (PHBV) using a limited amount of experimental data for model calibration. In part 1, we adopted a fully atomistic approach based on Molecular Dynamics (MD), while, in this work, we propose a multiscale methodology where a molecular description of the polymers is bridged to a macroscopic pred

SUBMITTER: Papchenko K 

PROVIDER: S-EPMC11478839 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature