Abstract
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the all-atom force field model for methanol. Our principal focus is to evaluate the quality of predictions of different combinations of model force fields concerning the composition dependence of basic properties of this system. Specifically, we explored the composition effects on density, excess molar volume and excess entropy, as well as on the surface tension and static dielectric constant. In addition, the structural properties are described in terms of the coordination numbers and the average number of hydrogen bonds between molecules of constituent species. Finally, the composition dependence of self-diffusion coefficients of the species is evaluated. All theoretical predictions are tested with respect to experimental data.
Highlights
This manuscript is the first part of our two-stage project that involves water-methanol mixtures
In order to make things clear from the very beginning, we study four models of water-methanol liquid mixtures described by the following force fields: TIP4P/2005-MET/TraPPE, TIP4P/2005-MET/AA, SPC/E-MET/TraPPE and SPC/E-MET/AA
Our N PT computer simulation results are supplemented by the experimental data [14, 38]
Summary
This manuscript is the first part of our two-stage project that involves water-methanol mixtures. In this first part, we present a set of results coming from the isothermal-isobaric (N PT) computer simulation concerning composition changes of density, excess mixing volume and entropy, first coordination numbers of species and average number of hydrogen bonds. We explore the behavior of the surface tension and the dielectric constant on composition, as well as the self-diffusion coefficients of species. The forthcoming, second part of the project, is devoted to the exploration of changes of all the properties mentioned above, brought by addition of NaCl salt to water-methanol solvent.
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