The Role of Weak Bonds in Ionic Liquids and Zeolites

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Ionic liquids are molten salts which are liquids at moderate temperatures (less than 100 degrees Celsius). They are important modern solvents because they do not evaporate, which lowers environmental impact costs for many reactions (their use constitutes "green" chemistry), and they allow for easier product separations. Newer applications are in catalysis and as electrolytes in batteries, but more research is needed to assist development in these important areas. The keys to how these liquids function are the weak bonds that they make with molecules dissolved in them, such as carbocations (for petroleum refining) and carbon dioxide (for curbing greenhouse gas emissions). Our tools of investigation will be theoretical development (pencil-and-paper) and computations. We will focus on three particular lines of research. 1. Properties of pure ionic liquids. Each liquid has an optimum temperature for maximal conductivity; we will use atom-level simulations to find structural reasons for this. 2. Interactions with carbocations. Ionic liquids can crack petroleum at 200 degrees less temperature than current industrial catalysts (zeolites); we will use adsorption energy calculations and kinetics modelling to learn why. 3. Interactions with carbon dioxide. Ionic liquids may provide excellent means of curbing greenhouse gas emissions by capturing carbon dioxide exhaust; we will perform atom-level simulations and derive kinetic rate laws to study carbon dioxide adsorption in various ionic liquids. The funding will support the work of 2 students (1 B.Sc. and 1 M.Sc./Ph.D.) for topic 1, another 2 students (1 B.Sc. and 1 M.Sc./Ph.D.) for topic 2, and a Ph.D. student (co-supervised with an engineering professor) for topic 3.