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

K Stevens and N Thamwattana and T Tran-Duc, ACS OMEGA, 7, 29773-29786 (2022).

DOI: 10.1021/acsomega.2c02485

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.

Return to Publications page