High Performance Computing

Solving Solvation

Even at the breakfast table, as we stir sugar into a cup of tea, we see that some substances readily dissolve in others. In contrast, others do not; the classic example being oil in water. Everyday, the chemical industry uses solvents in large-scale chemistry. Many of these solvents are more like oil and water, and some are difficult to dispose of once they are no longer useful. This can have a negative impact on the environment, and so there is much interest in environmentally-friendly or ‘green’ solvents.

At The University of Nottingham, scientists have a special interest in carbon dioxide, especially under certain conditions where it adopts a state known as a supercritical fluid (meaning that it has some liquid-like properties and some gas-like properties). This field of green chemistry offers huge potential for the chemical industry and the key to making supercritical carbon dioxide an everyday solvent for industrial processes could lie with high performance computing technology.

The School of Chemistry is using the advanced computing system to undertake calculations at the highest level of quantum chemistry to date. These calculations provide a fundamental understanding of the interactions governing solvation in supercritical carbon dioxide and could unlock the secrets of the solubility of fluorine-containing hydrocarbons (FHCs) in particular – substances known to be highly soluble in supercritical carbon dioxide.

The potential in this area is enormous and the team will be able to simulate thousands of carbon dioxide molecules interacting with different FHC solutes. These groundbreaking studies could see supercritical fluids spearheading a truly green alternative for the global chemical industry.

Key Research Groups