Research in our group aims at the development and implementation of modelling strategies for predicting the properties of materials from chemical constitution. These strategies can elucidate the mechanisms of molecular-level processes which shape macroscopic performance, and thus serve as a starting point for the design of new materials.
Current research focuses on the following systems and properties.
Thermodynamic Properties of Polymer Melts. The volumetric and phase behavior of long-chain liquids is important in polymer melt processing operations. For the prediction of this behavior we are developing new, efficient atomistic Monte Carlo strategies. Our strategies employ moves that alter the connectivity among polymer segments and offer themselves for studying various molecular weight distributions and chain architectures. Permeability of Polymers to Gaseous Penetrants.