Air filtration from sarin/air mixture by porous graphene-oxide membranes: a molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to evaluate porous graphene oxide membranes' ability to filter sarin gas from air, showing they can effectively trap sarin while allowing air molecules to pass, even at high temperatures.

Contribution

It introduces a computational analysis of porous graphene oxide membranes' effectiveness in filtering sarin from air, a novel application for these materials.

Findings

rGO membranes trap sarin molecules effectively

Air molecules pass through membranes at various temperatures

Membranes retain sarin even at high temperatures

Abstract

Sarin is a very lethal synthetic organophosphorated compound that inhibits the nervous system muscle control. Although not used as a chemical weapon anymore, it still worries the authorities regarding possible use by terrorists. Most of the studies about sarin are theoretical/computational due to its high lethality and are concentrated in its detection and degradation. Few studies are about air filtration from sarin gas. Here, the potential of graphene oxide-based membranes to filter air from sarin/air mixtures is investigated by classical molecular dynamics simulations. Membranes formed by one and two nanosheets of porous reduced graphene oxide (rGO) were considered. The passage of sarin and air molecules through these membranes from a highly concentrated region to an empty one, is evaluated as a function of temperature and sarin/air relative concentration. Sarin molecules are shown to be trapped by hydroxyl and carboxyl chemical groups in the nanosheet, while a considerable passage of air molecules (N$_2$, O$_2$ and Ar) through the membranes was verified. The results show the capacity of the rGO membranes to retain sarin from passing through, even at high temperatures, thus indicating their potential to be used as a filter for sarin gas.