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Molecular modeling and Monte Carlo simulation of concentrated aqueous alkali halide solutions at 25 C
A study of concentrated aqueous alkali halide solutions is made at the molecular level, through modeling and computer simulation of their structural and thermodynamic properties. It is found that the HNC approximation is ...
Prediction of the thermodynamic properties of associating polyatomic fluids
Thermodynamic properties of associating polyatomic fluids are studied using molecular simulation and theory. The overall goal of this study was to develop a theory to predict the properties of fluid mixtures with intermolecular ...
Associating fluids near solid surfaces
The properties of fluids near interfaces, in particular, the fluid-solid interfaces on which this work is concentrated, are important in many processes, such as: wettability as related to oil recovery and environmental ...