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Prof. Raymond Kapral
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Molecular Dynamics in Mesoscopic Environments
The lectures will be devoted to several aspects of modeling dynamics at the mesoscale level. These include: (1) The construction of a mesoscopic description of fluid dynamics. The mesoscale dynamics consists of free streaming interrupted by multi-particle collisions. The multi-particle collisions are carried out by performing random rotations of particle velocities in predetermined cells in a manner that conserves mass, momentum and energy. The algorithmic implementation of the method will be described and its theoretical basis will be justified. Examples of simulation results on hydrodynamic flows will be presented.[1] (2) A hybrid molecular dynamics (MD)-Mesoscale Solvent model will be described next. In this method full MD of solute particles is combined with the mesoscale dynamics of the surrounding fluid. [2] The method will be illustrated by considering the diffusive dynamics and hydrodynamic interactions among solute particles and clusters in the mesoscale solvent[2,3]. (3) Finally, extensions of such schemes will be outlined. In particular, generalizations to molecular solvents will be presented and examples of solute dynamics in mesoscale water will be given [4]; also extensions to reactive flows will be described.References:
[1] A. Malevanets and R. Kapral, ``Mesoscopic Model for Solvent Dynamics", J. Chem. Phys., 110, 8605 (1999).
[2] A. Malevanets and R. Kapral, ``Solute Molecular Dynamics in a Mesoscale Solvent", J. Chem. Phys., 112, 7260 (2000).
[3] S. H. Lee and R. Kapral, "Cluster Structure and Dynamics in a Mesoscopic Solvent", Physica A, 298, 56 (2001).
[4] A. Sergi, R. Kapral and R. Pomes, to be published.