Naslov
A comparative study of aqueous DMSO mixtures by computer simulations and integral equation theories

Autori
Perera, Aurelien ; Lovrinčević, Bernarda

Izvornik
Molecular physics (0026-8976) 116 (2018), 21-22; 3311-3322

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

Ključne riječi
Aqueous DMSO mixtures ; simulations ; integral equation theory ; Kirkwood–Buff integrals

Sažetak
Several computer simulation studies of aqueous-dimethylsulfoxide with different force field models, and conducted by different authors, point out to an anomalous depressing of second and third neighbour correlations of the water–water radial distribution functions. This seemingly universal feature can be interpreted as the formation of linear water clusters. We test here the ability of liquid state integral equation theories to reproduce this feature. It is found that the incorporation of the water bridge diagram function is required to reproduce this feature. These theories are generally unable to properly reproduce atom–atom distribution functions. However, the near-ideal Kirkwood–Buff integrals are relatively well reproduced. We compute the X-ray scattering function and compare with available experimental results, with the particular focus to explain why these data do not reproduce the cluster pre-peak observed in the water–water structure factor.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Kemijsko inženjerstvo

POVEZANOST RADA