TY - JOUR
T1 - Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. I. Freely jointed chains
AU - Ismail, Ahmed E.
AU - Rutledge, Gregory C.
AU - Stephanopoulos, George
N1 - Funding Information:
This work was supported by the Department of Energy Computational Science Graduate Fellowship Program of the Office of Scientific Computing and Office of Defense Programs in the Department of Energy under Contract No. DE-FG02-97ER25308. This work was also supported by the Engineering Research Centers Programs of the National Science Foundation under NSF Award No. EEC-9731680. Any opinions, findings, conclusions, or recommendations expressed in this material are those of the authors and do not necessarily reflect those of the National Science Foundation.
PY - 2005/6/15
Y1 - 2005/6/15
N2 - We introduce a new, topologically-based method for coarse-graining polymer chains. Based on the wavelet transform, a multiresolution data analysis technique, this method assigns a cluster of particles to a coarse-grained bead located at the center of mass of the cluster, thereby reducing the complexity of the problem by dividing the simulation into several stages, each with a fraction of the number of beads as the overall chain. At each stage, we compute the distributions of coarse-grained internal coordinates as well as potential functions required for subsequent simulation stages. In this paper, we present the basic algorithm, and apply it to freely jointed chains; the companion paper describes its applications to self-avoiding chains.
AB - We introduce a new, topologically-based method for coarse-graining polymer chains. Based on the wavelet transform, a multiresolution data analysis technique, this method assigns a cluster of particles to a coarse-grained bead located at the center of mass of the cluster, thereby reducing the complexity of the problem by dividing the simulation into several stages, each with a fraction of the number of beads as the overall chain. At each stage, we compute the distributions of coarse-grained internal coordinates as well as potential functions required for subsequent simulation stages. In this paper, we present the basic algorithm, and apply it to freely jointed chains; the companion paper describes its applications to self-avoiding chains.
UR - http://www.scopus.com/inward/record.url?scp=21644448121&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=21644448121&partnerID=8YFLogxK
U2 - 10.1063/1.1924480
DO - 10.1063/1.1924480
M3 - Article
AN - SCOPUS:21644448121
SN - 0021-9606
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 23
M1 - 234901
ER -