Research Fellows Directory
Dr Graeme Day
University of Southampton
The focus of my research is the development of computational methods for understanding and predicting the packing of molecules in crystals. I am also investigating the relationships between crystal packing and properties of the resulting material. Such structure-property relationships are usually based on a picture of static atoms in a material. However, the molecules in crystals do oscillate about their equilibrium positions and this motion can have an important impact on the stability and properties of a crystal. A large part of my research involves investigations of the dynamics in molecular crystals and investigations of the influence of these vibrations on the properties of crystals.
One of the most basic crystal properties that I are interested in is its thermodynamic stability. One motivation for improving our methods of assessing the stability of a crystal structure is for the goal of crystal structure prediction, where we attempt to predict the exact crystal structure starting from just the two-dimensional chemical diagram of a molecule. Such crystal structure prediction calculations could have a great impact on materials design; computational experiments could be used to design new molecules whose predicted crystal structures will lead to desired materials properties, such as hardness, solubility, colour or charge transport. Experimental studies could then be guided towards the most promising molecules, leading to more rapid discovery of novel materials at lower cost. While there are many possible applications, there has been particular interest in crystal structure prediction from the pharmaceutical industry, where the bioavailability of a drug molecule is largely determined by the solubility of its crystal. Here, if we could predict the crystal structure and resulting solubility of a molecule, such calculations could help guide the choice of solid form used to deliver the molecule into the body.
Interests and expertise (Subject groups)