A comparative Molecular Dynamics study of water–methanol and acetone–methanol mixtures

摘要: Abstract Two binary mixtures with methanol as common component, namely water–methanol and methanol–acetone are studied by Molecular Dynamics simulations. Thermodynamical properties such enthalpies, excess volumes compared. Structural through the various site–site pair correlation functions associated Kirkwood–Buff integrals. While thermodynamical relatively well calculated, we show that structural affected two severe problems. The first is an inherent property of asymptote function in finite systems, which affects their integrals, second micro-heterogeneous structure these hydrogen bonding mixtures, medium-to-long-range part distribution functions. These problems conspire to make computer simulation unreliable study this precise mixtures. We propose pathways correct situation demonstrate how it serves considerably improve calculated Integrals. Finally, compare relative tendencies form local heterogeneity. analysis demonstrates micro-structure neat better preserved acetone than water.