TY - JOUR
T1 - Using wavelet transforms for multiresolution materials modeling
AU - Ismail, Ahmed E.
AU - Rutledge, Gregory C.
AU - Stephanopoulos, George
N1 - Funding Information:
The authors would like to thank the DOE/Krell Institute Computational Sciences Graduate Fellowship for their financial support. This work was also supported by the Engineering Research Centers Program of the National Science Foundation under NSF Award Number 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 - 2005/3/15
Y1 - 2005/3/15
N2 - We outline how the wavelet transform, a hierarchical averaging scheme, can be used to perform both spatial and topological coarse-graining in systems with multiscale physical behavior, such as Ising lattices and polymer models. We illustrate how to create sampling mechanisms, which we call wavelet-accelerated Monte Carlo (WAMC), to study these systems and obtain qualitatively and quantitatively accurate results in orders of magnitude less time than using atomistic simulations.
AB - We outline how the wavelet transform, a hierarchical averaging scheme, can be used to perform both spatial and topological coarse-graining in systems with multiscale physical behavior, such as Ising lattices and polymer models. We illustrate how to create sampling mechanisms, which we call wavelet-accelerated Monte Carlo (WAMC), to study these systems and obtain qualitatively and quantitatively accurate results in orders of magnitude less time than using atomistic simulations.
KW - Ising model
KW - Lattice gas
KW - Molecular simulation
KW - Self-avoiding walks
KW - Wavelets
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U2 - 10.1016/j.compchemeng.2004.09.015
DO - 10.1016/j.compchemeng.2004.09.015
M3 - Article
AN - SCOPUS:15944368273
SN - 0098-1354
VL - 29
SP - 689
EP - 700
JO - Computers and Chemical Engineering
JF - Computers and Chemical Engineering
IS - 4
ER -