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Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the modified TraPPE model for DME were applied. Our principal focus was to explore the trends of behaviour of the structural properties in terms of the radial distribution functions, coordination numbers and number of hydrogen bonds between molecules of different species, and of conformations of DME molecules. Thermodynamic properties, such as density, molar volume, enthalpy of mixing and heat capacity at constant pressure have been examined. Finally, the self-diffusion coefficients of species and the dielectric constant of the system were calculated and analyzed.
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 for
The properties of model solutions consisting of a solute --- single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal ensemble. The uni
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient conditions. The SPC
Isothermal-isobaric molecular dynamics simulations have been performed to examine 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 models together with two un
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom model for