Using Monte Carlo Simulations to Study Bulk and Interfacial Properties of Ionic Fluids
Rane, Kaustubh Sunil
MetadataShow full item record
In this dissertation we explain our efforts to understand the liquid-vapor saturation properties and wetting properties of pure ionic liquids using Monte Carlo simulations. The calculations are performed using the free-energy-based approach developed in our group. We first discuss the application of this approach for the calculation of liquid-vapor saturation properties of fluids containing complex molecules. We also explain the simulation techniques used to address the challenges that are commonly encountered during such calculations. We then discuss the free-energy-based methods used to compute wetting properties of fluids on solid surfaces. We provide examples to show how our methods facilitate the calculation of properties over a wide range of temperatures and substrate-fluid interaction strengths. Next, we discuss the results obtained for liquid-vapor saturation properties of realistic room temperature ionic liquids. We focus on understanding the influence of the chemical nature of cation and anion on the saturation properties of ionic liquids. We show the variation of their properties over a broad range of temperatures, from those very near critical points to room temperatures. We then turn towards the results for wetting properties of simple models of ionic fluids on non-polar substrates. The model employed enables us to systematically track the variation of contact angles and surface tensions with the strength of electrostatic interaction between ions. Here, we show the influence of ion-ion interaction, substrate-ion interaction and temperature on the contact angles of ionic fluids. The temperature dependence of contact angles is shown to follow interesting trends and, we study this issue in greater detail near the end of this dissertation.