HEYDEN LAB                        Department of Chemical Engineering      University of South Carolina


Multi-Scale Modeling

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.

"Solving the equations of motion for mixed atomistic and coarse-grained systems," S. Pezeshki, C. Davis, A. Heyden, H. Lin, J. Chem. Theory Comput. IN PRESS (2014).

"Solving the equations of motion for mixed atomistic and coarse-grained systems," J. H. Park, A. Heyden, Mol. Sim. 35, 962-973 (2009).

"Conservative algorithm for an adaptive change of resolution in mixed atomistic / coarse-grained multiscale simulations," A. Heyden and D. G. Truhlar, J. Chem. Theory Comp. 4, 217-221 (2008).

"Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations," A. Heyden, H. Lin, and D. G. Truhlar, J. Phys. Chem. B 111, 2231-2241 (2007).


    Nanomaterials and Catalysis
    Multi-Scale Modeling
    Solid-Liquid Interfaces
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