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. © 2017 World Scientific Publishing Company.

authors

• Cabrera Trujillo José Manuel
• Galván Peña César Gabriel
• Hernández-Hernández I.J.
• Pérez L.A.

publication date

• 2017-01-01

published in

• International Journal of Modern Physics C  Journal

keywords

• methane; Molecular dynamics; phase diagram

Digital Object Identifier (DOI)

• 10.1142/S0129183117500486

start page

end page

volume

• 28

issue

• 4