General Research Area

A general explanation of what we do for people who don't know much about chemistry!

We can study reactions (where 2 or more molecules come together to make new molecule) experimentally by watching them react in a beaker. However, we can also use computers to "watch" the same reaction; this what we do in my group.

We take the basic components of a molecule (the electrons and nuclei which make up individual atoms) and describe them using mathematical equations (the electronic Schrödinger equation!). These equations are very complex, and we use very large and fast computers to do the actual work for us.

However, the computer is not able to interprete this data, or to know which information is useful, this is were the more complex human element comes in, in deciding which calculations to run and interpreting the results. The information we get out allows us to make predictions and explain why and how larger molecules react as they do.

In my research group we specialize in studying certain types of reaction:

• ionic liquids "ionic liquids" are liquids made from combining positive and negative ions, they are a new form of liquid that has only been extensively investigated in the last 10 years. Normal liquids are made from neutral molecules (eg water, oils, hydrocarbons such as petrol). Ionic liquids have very different (and exciting properties) that can be used in a large range of applications, from industrial processes through to electronic devices.
• catalysis Catalysts are very special molecules that are used to enhance ordinary reactions, catalysis is very important for industry and in biology. For example small molecules are "stitched together" by catalysts to make larger molecules called polymers, polymers are the building blocks of plastics. In your body many processes are "catalysed" to make them efficient.
• solvation describes at the molecular level what is happeing when one substance dissolves in another. A simple example is dissolving table salt in warm water. Water is a fascinating substance, and is still, even today, not completely understood at the molecular level! We are studying how water, and other liquids solvate molecules. This is important in terms of understanding environmental processes, some industrial applications (for example finding new and greener solvents) and in technological applications.
• bonding and reactivity We hope to answer questions about how molecules hold together, and what makes them reactive. We are especially interested at understanding these things at a very fundamental level, the level of quantum phenomena, electrons and nuclei. This aspect of our research involves developing theories, usually these are formulated using mathematics as a language, and then programed and tested in a computer.
• decomposition Not only how a molecule is formed is important, but also how it breaks down. What chemical fragments are formed at high temperatures, how they react with each other, and what stable products are produced (and hence delivered into the environment). We have studied the decomposition of ionic liquids, and bio-butanol. The first for its impact on industrial chemistry the second, for the chemical process of combustion in your car engine!