Predicting Liquid-Liquid Equilibrium Using DPD Interaction Parameters

Vuppala, P (2015) Predicting Liquid-Liquid Equilibrium Using DPD Interaction Parameters. Masters thesis, Indian Institute of Technology Hyderabad.

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Abstract

Many activity coefficient models are known till now. All models contain parameters whose values are found arbitrarily by curve fitting method. This technique is usually time-consuming. So there is need for introducing a model whose parameters are well defined. A considerable amount of work has been done on DPD module of Materials Studio. Interaction parameters are used as inputs to this module. Earlier, this set of parameters was successfully used to find the inter facial tension of liquids. This same set is now used to find the liquid-liquid equilibrium of binary liquid systems. An equation of Gibbs Excess Free Energy was introduced based on certain conditions and it includes the DPD interactions parameters. These parameters are found using formulae (which are in terms of isothermal compressibility) making them well-defined.

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