Coordinator for Molecular Modelling
I perform density functional theory (DFT) calculations to understand the surface chemistry of solid/liquid and liquid/liquid interfaces and how these properties can be scaled up to predict macroscopic properties such as interfacial tension and contact angle. Because I work with connecting nanoscale properties to macroscopic observations, my modeling also integrates tightly with experimental investigations and helps interpret experimental data from techniques for observing at molecular scale, such as X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM) and others. Typical simulations include how organic molecules and ions behave at solid/liquid and liquid/liquid interfaces and how their behavior influences other properties, such as surface charge.
I also develop new theoretical methods for describing mineral growth and dissolution in the presence of impurities.