Surface Tension, Large Scale Thermodynamic Data Generation and Vapor-Liquid Equilibria of Real Compounds
نویسندگان
چکیده
The surface tension of oxygen and nitrogen was calculated using molecular dynamics simulation. Due to the inhomogeneity of the system, the long range correction approach of Janeček [1] was used. The results regarding the temperature dependence of the surface tension were compared to simulation data by Neyt et al. [2] and experimental data. Because of simpler statistical analogs of certain thermodynamic properties in different ensembles, often a particular ensemble is used to sample thermodynamic data. Due to the possibility to measure any thermodynamic property, which can be measured in a given statistical mechanical ensemble, in every other statistical ensemble, this is not a very efficient approach. A simulation framework based on this fact was applied to calculate a comprehensive data set. The results were compared to highly accurate equations of state that were parameterized to basically all available experimental data. In the third part of this work, vapor-liquid equilibria (VLE) of binary mixtures were simulated, regarding four molecules of the cyanide group. Therefore, two new molecular force field models for cyanogen and cyanogen chloride were developed. The models of hydrogen cyanide and acetonitrile were taken from preceding work. The simulated phase equilibria were compared to experimental VLE data. Furthermore, excess properties were predicted for two liquid mixtures, i.e. dimethyl ether + water and ethylene oxide + water.
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