Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

We have studied the composition dependence of density liquid water-DMSO mixtures at different temperatures by using isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for DMSO molecule combined with TIP4P-2005 water model are considered. excess mixing volume apparent molar volumes species reported. established that P1-TIP4P-2005 mixture provides a very good description location minimum indicating anomaly. Most important is temperature interval where hydrophobic effect exists, correctly captured this modelling, in contrast to P2-TIP4P-2005 model.