Panagiotopoulos Group

Research activities in the Panagiotopoulos group focus on development and application of theoretical and computer simulation techniques for the study of properties of fluids and materials. 

Emphasis is on molecular-based models that explicitly represent the main interactions in a system. These models can be used to predict the behavior of materials at conditions inaccessible to experiment and to gain a fundamental understanding of the microscopic basis for observed macroscopic properties.

Our work usually requires large-scale numerical calculations involving a number of powerful molecular simulation methodologies. An example of such a methodology is Gibbs ensemble Monte Carlo, which provides a direct way to obtain coexistence properties of fluids from a single simulation.


Time evolution of crystal structures for a solvent/particle system in which the solvent is evaporating at different rates [Howard et al., J. Chem. Phys. 149: 094901, 2018].