Continuum Modeling with Functional Lennard-Jones Parameters for Methane Storage inside Various Carbon Nanostructures

Kyle Stevens; Ngamta Thamwattana; Thien Tran-Duc

doi:10.1021/acsomega.2c02485

Continuum Modeling with Functional Lennard-Jones Parameters for Methane Storage inside Various Carbon Nanostructures

ACS Omega. 2022 Aug 18;7(34):29773-29786. doi: 10.1021/acsomega.2c02485. eCollection 2022 Aug 30.

Authors

Kyle Stevens¹, Ngamta Thamwattana¹, Thien Tran-Duc¹

Affiliation

¹ School of Information and Physical Sciences, University of Newcastle, Callaghan, New South Wales 2308, Australia.

Abstract

Methane capture and storage are of particular importance for the development of new technology to reduce the effects of climate change and global warming. Carbon-based nanomaterials are among several porous nanomaterials proposed as potential candidates for methane storage. In this paper, we adopt a new continuum approach with functional Lennard-Jones parameters to provide interaction energies for methane inside carbon nanostructures, namely fullerenes, nanotube bundles, and nanocones. This study provides a significant improvement to previous continuum modeling approaches using the Lennard-Jones potential.