Thermodynamic phase coexistence curves for multicomponent mixtures: A first-principles approach

Phase coexistence phenomena occur in nature and find extensive applications in industry, e.g., crystal growth, interfacial engineering, melting, solubility, separation and purification. While empirical thermodynamic models have been developed extensively for liquid/vapor mixtures in the last few decades, models of comparable accuracy are not available for solid mixtures in contact with liquid or vapor. Moreover, reliable thermodynamic models are often limited by fitting of parameters to experimental data available at given temperature, pressure and compositions. A state-of-the-art approach is to estimate thermodynamic properties directly from molecular interactions using Monte Carlo (MC) and reverse Monte Carlo (RMC) methods. This study involves combining the MC and RMC approaches to accurately estimate the coexistence properties. Applications of our approach include in systems involving metal alloys, mixtures of noble gases, aqueous solutions of electrolytes; zone refining of silicon, etc.

Requirements: Students are expected to be comfortable with thermodynamics and computer coding (python/C/C++/fortran/Java).