Computer simulation pathways to studying solubility and partitioning in polymers and complex fluids

The solubility of small molecules and oligomers in polymeric systems is of fundamental importance to a wide variety of real world materials. Similar problems relating to poor solubility, undesired small molecule migration and undesired phase separation occur in areas as diverse as aerospace and off-the-shelf consumer products. This studentship is a computational chemistry project sponsored by P&G's German Innovation Centre. The project will involve the development of efficient methods to determine the solubility of molecules in polymers and the partitioning of molecules between polymers. The project will combine state-of-the-art atomistic simulation, coarse-grained modelling and theory, and will aim to develop new tools to improve the design of polymer materials in the next generation of consumer products.