A simulation study of the low temperature phase diagram of the methane monolayer on graphite: a test of potential energy functions-Reference-Cited by-同舟云学术

A simulation study of the low temperature phase diagram of the methane monolayer on graphite: a test of potential energy functions

Published:2020 Issue:30 Volume:22 Page:17134-17144
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Han¹²³⁴⁵,Tan Shiliang (Johnathan)⁶⁷⁸⁹¹⁰,Prasetyo Luisa⁶⁷⁸⁹,Do D. D.⁶⁷⁸⁹^ORCID,Nicholson D.⁶⁷⁸⁹

Affiliation:

1. College of Mining Engineering

2. Taiyuan University of Technology

3. Taiyuan

4. China

5. Shanxi Key Laboratory of Coal and Coal Measure Gas Geology

6. School of Chemical Engineering

7. University of Queensland

8. St. Lucia

9. Australia

10. School of Chemical and Biomedical Engineering

Abstract

The TraPPE-EH model reveals the two patterns of commensurate monolayer and the mechanism of commensurate–incommensurate transition in a certain temperature range.

Funder

Australian Research Council

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02720K

Reference43 articles.

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4. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

5. Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model

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