My research uses computer simulations to investigate the physical and mechanical properties soft matter systems. Molecular and mesoscale simulations can provide an insight into material properties that cannot otherwise be investigated and can be used to compliment experimental techniques in explaining and predicting material properties.
I am particularly interested in using computer simulations to provide fundamental information on systems with industrial applications to provide real-world impact. This has led to successful collaborations with a number of companies including AkzoNobel, BP and Unilever.
Surfactants are molecules that have a water-loving and a water-hating segment bonded together. This causes them to self-assemble in water and gives them lots of useful unique properties. They are often found in detergents and cleaning products. Read about some of the work using a coarse-grained model here, or a summary here.
Polymers are long flexible molecules built up from repeating subunits and form the basis of many plastics. In conjunction with AkzoNobel, I’m looking at how paint forms coatings using atomic resolution computer simulations. Previously I’ve looked at the actuation of different polymer types for use in artificial muscles. A talk I gave at the Advances in Corrosion Protection by Organic Coatings (ACPOC) can be found here.
Liquid Crystals are a phase that flows like a liquid but has some sort of long range order. The most disordered of which is the nematic phase, in which all the molecules tend to point in the same direction. During my PhD I looked at what would happen if you confine the nematic phase and found that the defects (regions of disorder) could be controlled by the confinement geometry. This has been published here and here. Or you can read a summary here.
Solution properties of large molecules
The solubility of large molecules is important in a wide range of industries, including drug discovery and the oil & gas industry. In conjunction with BP ICAM, I investigated the solubility of large molecules in different solvents using a novel free energy approach. Read more about it here or here. This has also successfully been applied to cholesterol here.