A comparison of force fields for ethanol-water mixtures (CROSBI ID 202910)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Mijaković, Marijana ; Polok, Kamil ; Kežić, Bernarda ; Sokolić, Franjo ; Perera, Aurelien ; Zoranić, Larisa
engleski
A comparison of force fields for ethanol-water mixtures
Aqueous ethanol mixtures are studied through molecular dynamics simulations with the focus on exploring how various force field models reproduce the association and its influence on selected thermo-physical properties of these mixtures. The most important conclusion seems to be the inadequacy of all classical force fields to reproduce the very peculiar shape of the excess enthalpy of these mixtures, as a function of the ethanol concentration, neither quantitatively nor qualitatively. The Kirkwood– Buff (KB) integrals calculated using the simulation data follow the same trends as the experimental ones. This suggests complicated correlation of the excess enthalpy with the concentration fluctuation and clustering in these mixtures. The KB force field shows better overall agreement with experimental results than the other studied models.
ethanol-water mixture ; force field ; Kirkwood-Buff integral ; micro-heterogeneity
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Podaci o izdanju
41 (9)
2015.
699-712
objavljeno
0892-7022
1029-0435
10.1080/08927022.2014.923567