Work

Ultrafast water diffusion along the interface between oxidized and pristine regions in graphene oxide: Reactive molecular dynamics study

Year: 2024

Type: article

Abstract: Graphene oxide (GO) is a promising membrane material due to its high water permeability. However, the exact physical mechanisms governing this process at the molecular level remain poorly understood, despite more than a decade of practical applications. In this article, we use classical molecular dynamics with the reactive potential ReaxFF to study the mobility of water molecules intercalated in GO and analyze the influence of its structure on diffusion processes . We highlight the previously unmentioned role of the interfacial area between oxidized and pristine graphene regions, which, according to our calculations, may be responsible for the ultrafast water transport observed in GO. This diffusion exhibits characteristics of a ballistic regime, suggesting another possible mechanism underlying GO’s high water permeability.

Source: Computational Materials Science

DOI: 10.1016/j.commatsci.2024.113461

Authors: Anastasia Zelenina, Ekaterina V. Skorb, Daria V. Andreeva, Nikita Orekhov

Institutions: Centre of Advanced Studies, ITMO University, National University of Singapore, Institute for Functional Intelligent Materials

Language: English

Topic: Nanopore and Nanochannel Transport Studies

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,190

Funders: Ministry of Education - Singapore, Russian Science Foundation