(505a) Using Molecular Simulation to Understand Interfacial Phenomena

Errington, J. R., University at Buffalo

Fluids regularly interact with solid substrates in industrial processes, natural phenomena, and throughout our daily experiences.  Examples vary from the use of liquid detergents to clean stained fabric to the collection of rain water onto tree leaves.  Over the past few decades molecular simulation has emerged as an important tool for understanding the behavior of fluids in the presence of a surface and for predicting interfacial properties.  However, progress has stalled, at times, due to an inability to capture relevant free energy information over a wide range of conditions.  I will discuss how advanced sampling schemes (e.g. transition matrix Monte Carlo) can be used to overcome this problem, leading to a robust and efficient means for studying interfacial phenomena.  Examples of the application of this approach to locate surface phase transitions, examine the effect of nanoscale surface roughness on wetting behavior, and probe the wetting behavior of ionic fluids will be discussed.