I will discuss a coarse-grained model of molecular dynamics incrystalline solids. Such system usually has an underlying latticestructure, and the empirical potentials are of quite simple forms.Thus it provides a nice setting in which coarse-graining (CG) methodscan be considered. The goal of the CG method is to reduce theatomic degrees of freedo...
Creator:
Li, Xiantao (The Pennsylvania State University)
Created:
2009-05-18
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
I will present a seamless multiscale method for the study of fluid systems with unknown constitutive relationsand/or unknown boundary conditions. The multiscale method aims at capturing the macroscale behaviorof the fluid system; this is done by combining the conservation laws for the mass and momentum (the macro model)and the molecular dynamics...
Created:
2009-05-18
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
In this talk I will discuss some of the problems arising in connection with the dynamics of polymers under confinement (such as proteins traversing transmembrane pores). Confinement often partitions a polymer's configuration space into distinct basins of attraction separated by large free energy barriers. Because of the predominantly entropic na...
Creator:
Makarov, Dmitrii E. (The University of Texas at Austin)
Created:
2009-05-18
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.