Molecular Simulation Study of All-Silica Zeolites for the Adsorptive Removal of Airborne Chloroethenes.

ABSTRACT: Chloroethenes (C₂H_4-xCl_x with x = 1, 2, 3, 4) are produced and consumed in various industrial processes. As the release of these compounds into air, water, and soils can pose significant risks to human health and the environment, different techniques have been exploited to prevent or remediate chloroethene pollution. Although several previous experimental and computational studies investigated the removal of chloroethenes using zeolite adsorbents, their structural diversity in terms of pore size and pore topology has hardly been explored so far. In this work, molecular simulations using validated empirical force field parameters were used to study the gas-phase adsorption of chloroethenes in 16 structurally distinct zeolite frameworks.

SUBMITTER: Fischer M 

PROVIDER: S-EPMC11755781 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature