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Isothermal-isobaric molecular dynamics simulations have been performed toexamine an ample set of properties of the model water-N,N-dimethylformamide(DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water modelstogether with two united atom models for DMF [Chalaris M., Samios J., J. Chem.Phys., 2000, 112, 8581; Cordeiro J., Int. J. Quantum Chem., 1997, 65, 709] wereused. Our principal analyses concern the behaviour of structural properties interms of radial distribution functions, and the number of hydrogen bondsbetween molecules of different species as well as thermodynamic properties.Namely, we explore the density, excess mixing molar volume and enthalpy, theheat capacity and excess mixing heat capacity. Finally, the self-diffusioncoefficients of species and the dielectric constant of the system arediscussed. In addition, surface tension of water-DMF mixtures has beencalculated and analyzed.

condensed matter physics

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