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Center for Nonlinear Studies |
We developed a general hyperdynamics method based on time-space transformation to simulate long time scale dynamics of water. Conventional molecular dynamics simulations are typically limited to a time scale of less than a microsecond. Therefore many interesting slow processes in chemistry, physics, biology and material science can not be simulated directly. Recently, new methods have been proposed including kinetic Monte Carlo, path sampling algorithms to study slow processes. But these methods require prior knowledge of the system that is often not available. In hyperdynamics, a bias potential, if properly applied, allows us to capture longer time scale and study rare transitional dynamics without assuming any prior knowledge of the system. In our method, stable and transition regions are distinguished by the two-body entropy of the system. Initial studies show us the applicability of our algorithm to study the vapor-liquid phase transition in water.
Host: Markus Berndt