Molecular dynamics approach for crystal structures of methane A and B

César G. Galván (), José M. Cabrera-Trujillo (), Ivonne J. Hernández-Hernández () and Luis A. Pérez
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César G. Galván: Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, Mexico
José M. Cabrera-Trujillo: Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, Mexico
Ivonne J. Hernández-Hernández: Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, 04510 CDMX, Mexico
Luis A. Pérez: Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 CDMX, Mexico

International Journal of Modern Physics C (IJMPC), 2017, vol. 28, issue 04, 1-11

Abstract: The carbon structures of phases A and B of methane are investigated through classical molecular dynamics simulations using optimized potentials for liquid simulations all-atom force fields as well as ReaxFF reactive force fields. Both final thermodynamic states were obtained by the proper ramping of temperature and pressure through well-known regions of methane’s phase diagram using the isothermal–isobaric (NPT) ensemble. Our calculated structures are in good agreement with very recent experimental data. The knowledge of these phases is the basis for the study of methane at high pressures.

Keywords: Molecular dynamics; methane; phase diagram (search for similar items in EconPapers)
Date: 2017
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Citations: View citations in EconPapers (1)

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DOI: 10.1142/S0129183117500486

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