Molecular Methods for Assessing the Morphology, Topology, and Performance of Polyamide Membranes.

ABSTRACT: The molecular-scale morphology and topology of polyamide composite membranes determine the performance characteristics of these materials. However, molecular-scale simulations are computationally expensive and morphological and topological characterization of molecular structures are not well developed. Molecular dynamics simulation and analysis methods for the polymerization, hydration, and quantification of polyamide membrane structures were developed and compared to elucidate efficient approaches for producing and analyzing the polyamide structure. Polymerization simulations that omitted the reaction-phase solvent did not change the observed hydration, pore-size distribution, or water permeability, while improving the simulation efficiency. Pre-insertion of water into the aggregate pore

SUBMITTER: Vickers R 

PROVIDER: S-EPMC8786217 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature