Abstract
We present a technique for estimating intermolecular potential model parameters for polar compounds. This technique has been used for two polar compounds, hydrogen chloride and ammonia. The potential models are then used to study a wide range of static and dynamic properties using computer simulations. Where possible, results have been compared with experimental data to demonstrate the adequacy of the models. Static properties have been calculated using the methods of Monte Carlo and equilibrium molecular dynamics. The shear viscosity has been obtained using the nonequilibrium molecular dynamics method. Finally, we also report results for a computer simulation study of quadrupolar mixtures. This study investigates the changes in properties caused by a change in the sign of the quadrupole moment of one mixture component.
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Kielpinski, A.L., Mansour, K. & Murad, S. Equilibrium and nonequilibrium computer simulation studies of polar fluids and nonpolar mixtures. Int J Thermophys 7, 421–430 (1986). https://doi.org/10.1007/BF00500166
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DOI: https://doi.org/10.1007/BF00500166