Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS-Reference-Cited by-同舟云学术

Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS

Published:2022-05 Issue: Volume:207 Page:111275
ISSN:0927-0256
Container-title:Computational Materials Science
language:en
Short-container-title:Computational Materials Science

Author:

Cajahuaringa Samuel,Antonelli Alex^ORCID

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Elsevier BV

Subject

Computational Mathematics,General Physics and Astronomy,Mechanics of Materials,General Materials Science,General Chemistry,General Computer Science

Reference29 articles.

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3. The uhlenbeck-ford model: exact virial coefficients and application as a reference system in fluid-phase free-energy calculations;Paula Leite;J. Chem. Phys.,2016

4. Nonequilibrium free-energy calculations of fluids using lammps;Leite;Comput. Mater. Sci.,2019

5. Stochastic sampling of the isothermal–isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation;Cajahuaringa;J. Chem. Phys.,2018

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