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).
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.
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