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- Title
Molecular dynamics approach for crystal structures of methane A and B.
- Authors
Galván, César G.; Cabrera-Trujillo, José M.; Hernández-Hernández, Ivonne J.; Pérez, Luis A.
- 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.
- Subjects
METHANE; CRYSTAL structure; PHASE diagrams; MOLECULAR dynamics; NUCLEAR forces (Physics)
- Publication
International Journal of Modern Physics C: Computational Physics & Physical Computation, 2017, Vol 28, Issue 4, p-1
- ISSN
0129-1831
- Publication type
Article
- DOI
10.1142/S0129183117500486