|HEYDEN LAB||Department of Chemical Engineering||
of South Carolina|
This research program is dedicated to developing mixed-resolution models that combine the efficiency of coarse-grained models, that lump a group of atoms into a pseudo-atom whose motion is governed by a simplified potential, with the accuracy of atomistic models for systems that require atomistic resolution only locally, for example at a reactive group, defect, or interface.
Our method is called adaptive partitioning of the Lagrangian (APL) which is currently the only method for which symplectic integrators have been developed for mixed-resolution systems in which the resolution of selected groups of atoms change during a simulation.
|Nanomaterials and Catalysis|