A molecular description of matter is the key to understanding and predicting the properties of dense fluids and materials. The latest developments in statistical mechanical theories and computer simulation (Monte Carlo and molecular dynamics) are used by my group to provide a reliable predictive platform for complex fluids and ordered materials at the molecular level. The focus is on the phase equilibria of systems which are of industrial relevance, e. g., mixtures containing hydrogen fluoride (production of refrigerants), amines (processes for carbon capture), aqueous solutions of surfactants (enhanced oil recovery and structured phases), liquid crystals (optical devices), and active pharmaceutical ingredients (drug formulation and processing).
One of our main achievements has been the development of a highly accurate equation of state for the thermodynamic properties of complex fluid mixtures: statistical associating fluid theory for potentials of variable range SAFT-VR. We are currently embarking on extensions of the formalism to functional polymers, strong and weak electrolytes, and reactive and inhomogeneous systems.
We also have an established international reputation in the area of liquid crystal modelling. The aim is a fundamental understanding of the effect of association, polar interactions and molecular flexibility on the stability of liquid crystalline phases (nematic, biaxial, smectic, etc.). We are currently simulating molecules which incorporate molecular flexibility and dipolar interactions as well as chiral centres.
- "Microscopic Modelling of the Interfacial Properties and Phase Equilibria of Water-Oil-Amphiphile Systems for Squeeze Enhancer Treatments of Oil Fields" in collaboration with I. R. Collins and H. Bourne download PDF
- "Monte Carlo Simulation Study of the Link between Molecular Chirality and the Bulk Chirality of Liquid Crystalline Phases" download PDF