Phase equilibria thermodynamics has a central role in understanding many processes relevant to chemical engineering. The main motivation of my research is the development,
implementation and application of molecular simulation methods to predict phase equilibria.Molecular simulations allow researchers to study matter at the microscopic level and make predictions of macroscopic properties at a wide range of conditions. Important advances have occurred over the past fifty years regarding molecular simulation methodologies. However, some systems offer exceptional challenges to standard simulation algorithms. Thus, there is a strong incentive to develop, implement and apply state-of-the-art molecular simulation techniques to tacklethese hard problems.
I am currently a graduate student in the Maginn group at the University of Notre Dame. I have been involved in the development and use of a Monte Carlo code named Cassandra. The main application of this package is the computation of phase equilibria properties.