Prediction of Interfacial Property of Liquid Systems by Multiscale Modelling

Chandran, R P (2014) Prediction of Interfacial Property of Liquid Systems by Multiscale Modelling. Masters thesis, Indian Institute of Technology, Hyderabad.

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Abstract

Binary immiscible liquid mixtures when mixes together tend to form an interface. to predict interfacial tension; it requires a detailed treatment of fundamental forces like Van der Waals, electrostatic interactions and hydrogen bonding among molecules. However in mesoscopic model all these detailed forces information result in the form of repulsive interaction parameters aii and ajj. In the present effort, the interfacial tension has been predicted based on different self-repulsive interaction parameters of each component for liquid-liquid system and also , interfacial tensions for different kinds of liquid-liquid systems at different temperatures are predicted using Dissipative Particle Dynamics (DPD). Isothermal compressibility of pure components is used to find the like-like repulsion parameter whereas the solubility parameter is used to evaluate the unlike interaction parameter. The temperature variation of isothermal compressibility and solubility parameter affects the interaction parameter and introduces the temperature effect into the system. The methodology is applied to water-alkane, water-aromatic and non-water systems and comparisons are made with experimental studies reported in the literature. The proposed formalism not only reproduces the temperature dependence of interfacial tension but also matches with the absolute values with reasonable accuracy.

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