MD simulation of methane adsorption properties on pillared graphene bubble models

• Published in: Journal of molecular modeling Vol. 25; no. 8; p. 236
• Main Authors: Jiang, Hao, Cheng, Xin-Lu
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.08.2019; Springer Nature B.V
• Subjects: Adsorption; Bubbles; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Computer simulation; Graphene; Interlayers; Methane; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry; MD simulation; Methane storage; Adsorption energy; Pillared graphene bubble

Pillared graphene bubble framework is selected as the methane storage vessel in this article. All investigations of methane adsorption are executed by using the MD simulations. The average adsorption energy of methane on different bubble models is between − 4.3 and − 5.2 kcal/mol, which is desirable...