Welcome to the Theoretical Physical Chemistry Group

Our research is centered around the simulation of soft materials, including:

• Polymers and other (bio)macromolecules in the bulk, in solution and at interfaces
• Polymeric materials, (nano)composites, functional and smart materials
• Simple and complex liquids, including systems far from equilibrium

We aim to (i) predict their properties with quantitative accuracy and to (ii) understand the molecular origin of their observed macroscopic behaviour, for example:

• Surface and interface phenomena: interfacial tension, wetting, adsorption, adhesion
• Molecular transport: diffusion, permeation, ionic conduction, sorption, swelling
• Thermal transport: thermal conductivity, thermal diffusion (Soret effect)
• Viscosity and viscoelastic behaviour
• Molecular structure and mesoscopic morphology

We develop new methods, new models and force fields, as well as new software for, e.g.:

• Multiscale simulation: systematic development of coarse-grained models, backmapping
• Non-equilibrium molecular dynamics
• New methods for surface tensions and wetting
• New forcefields for fluids, polymers and interfaces
• New software for atomistic and mesoscale molecular dynamics, parallelisation

You can find out more about us here.