Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations

Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations

C. G. Aimoli, C. R. A. Abreu, E. J. Maginn

ARTIGO

Inglês

Thermodynamic properties of carbon dioxide and methane have been calculated under supercritical conditions up to 900 K and 100 MPa using isothermal-isobaric molecular dynamics simulations and the multistate Bennett acceptance ratio (MBAR) technique. Seven different carbon dioxide force fields (two...

Fechado

Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations

C. G. Aimoli, C. R. A. Abreu, E. J. Maginn


										

Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations

C. G. Aimoli, C. R. A. Abreu, E. J. Maginn

    Fontes

    Fluid phase equilibria

    Vol. 368 (Apr., 2014), p. 80-90