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MD simulation of methane adsorption properties on pillared graphene bubble models

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Abstract

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 for absorbing and desorbing gas molecules. The methane adsorption properties of bubble models are obviously different from those of pillared graphene. The effect of graphene interlayer spacing on methane adsorption in selected bubble models can be negligible. Nevertheless, bubble density and temperature have a significant influence on methane adsorption. The amount of adsorbed methane on pillared bubble models at room temperature can reach up to 18.2 mmol/g. This performance of methane adsorption on pillared graphene bubble structures may bring new enlightenment to the investigations of gas storage materials.

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Acknowledgments

We thank the financial support from the National Natural Science Foundation of China (11774248 and 11474207). Meanwhile, we are grateful to the support of our calculation from Analytical & Testing Center Sichuan University, People’s Republic of China.

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  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Hao Jiang & Xin-Lu Cheng

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  1. Hao Jiang
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Correspondence to Xin-Lu Cheng.

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Jiang, H., Cheng, XL. MD simulation of methane adsorption properties on pillared graphene bubble models. J Mol Model 25, 236 (2019). https://doi.org/10.1007/s00894-019-4132-2

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