(4dl) Molecular Simulations of Room Temperature Ionic Liquids - Novel Solvents for Sustainable Energy and Environment

Ionic liquids – defined as substances formed due to combination of ions and existing as liquids near ambient conditions – have emerged as novel solvents over the last 15 years. Among the most beneficial properties of ionic liquids are their negligible vapor pressure and a large number of cations and anions providing the flexibility with which they can be designed for specific physicochemical properties. Additionally, ionic liquids exhibit a number of desirable properties such as low flammability, good solvation properties for both polar and nonpolar substances and large electrochemical window. Such favorable properties of ionic liquids are the main drivers for efforts directed at using ionic liquids as potential solvents as CO₂ capture media and gas separation agents, lubricants, reaction media, solvents in dye-sensitized solar cells, batteries and refrigeration cycles.

One of the challenges in the ionic liquid research is to rationally design an ionic liquid for desired physicochemical and biological properties. As one can envision nearly a billion ionic liquids, a simple brute force approach to synthesizing and measuring thermophysical properties of pure ionic liquids and phase equilibria with other substance is infeasible. My doctoral research and current efforts as a research assistant professor are geared towards unraveling molecular level interactions between ions and other substances with molecular simulation techniques.

In this presentation, I will provide key results from Monte Carlo and molecular dynamics studies for prediction of thermophysical, transport and phase equilibria properties of pure ionic liquids and their mixtures with water and a number of gases.

As ionic liquids are specialty materials, chemical processes carried out in bulk ionic liquids can be cost prohibitive. In such instances, nanoconfinement of ionic liquids offers an attractive alternative. To this end, I will discuss how confinement of ionic liquids at nanometer lengthscales alters CO₂ and H₂ gas sorption in ionic liquids for potential application in precombustion CO₂ capture.

My proposed research as a faculty will draw upon the ionic liquid and molecular simulation research for in silico screening and design of environmentally benign ionic liquids. I am also interested in establishing research in dye-sensitized solar cells (DSSCs) with focus towards increasing the solar-to-electric conversion efficiency. Efforts will be directed towards application and development of novel computational tools to gain molecular level understanding of processes responsible for conversion of solar energy into electricity.