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We have investigated thermodynamic and dynamic properties as well as thedielectric constant of water-metha\-nol model mixtures in the entire range ofcomposition by using constant pressure molecular dynamics simulations atambient conditions. The SPC/E and TIP4P/Ew water models are used in combinationwith the OPLS united atom modelling for methanol. Changes of the average numberof hydrogen bonds between particles of different species and of the fractionsof differently bonded molecules are put in correspondence with the behavior ofexcess mixing volume and enthalpy, of self-diffusion coefficients androtational relaxation times. From the detailed analyses of the results obtainedin this work, we conclude that an improvement of the description of an ampleset of properties of water-methanol mixtures can possibly be reached, if a moresophisticated, carefully parameterized, e.g., all atom, model for methanol isused. Moreover, exploration of parametrization of the methanol force field,with simultaneous application of different combination rules for methanol-watercross interactions, is required.

condensed matter physics

On the composition dependence of thermodynamic, dynamic and dielectric  properties of water-methanol model mixtures. Molecular dynamics simulation  results