Naslov
A comparison of force fields for ethanol-water mixtures

Autori
Mijaković, Marijana ; Polok, Kamil ; Kežić, Bernarda ; Sokolić, Franjo ; Perera, Aurelien ; Zoranić, Larisa

Izvornik
Molecular simulation (0892-7022) 41 (2015), 9; 699-712

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
ethanol-water mixture ; force field ; Kirkwood-Buff integral ; micro-heterogeneity

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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