Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes.

ABSTRACT: Organic solvent nanofiltration (OSN) stands out as an energy-efficient and low-carbon footprint technology, currently reliant on polymeric membranes. With their exceptional chemical stability and tunable sieving properties, two-dimensional (2D) nanolaminate membranes present distinct advantages over conventional polymer-based membranes, attracting tremendous interest in the OSN community. Computational approaches for designing innovative 2D nanolaminates exhibit significant potential for the future of OSN technology. Imitating the pressure gradient in filtration processes by applying an external force to atoms within a predefined slab, boundary-driven nonequilibrium molecular dynamics ((BD)-NEMD) is a state-of-the-art simulation method with a proven track record in investigating the water

SUBMITTER: Guvensoy-Morkoyun A 

PROVIDER: S-EPMC11562068 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature