Using wavelet transforms for multiresolution materials modeling

Ahmed E. Ismail; Gregory C. Rutledge; George Stephanopoulos

doi:10.1016/j.compchemeng.2004.09.015

Using wavelet transforms for multiresolution materials modeling

Ahmed E. Ismail
, Gregory C. Rutledge
, George Stephanopoulos

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	689-700
Number of pages	12
Journal	Computers and Chemical Engineering
Volume	29
Issue number	4
DOIs	https://doi.org/10.1016/j.compchemeng.2004.09.015
State	Published - Mar 15 2005
Externally published	Yes

Keywords

Ising model
Lattice gas
Molecular simulation
Self-avoiding walks
Wavelets

ASJC Scopus subject areas

General Chemical Engineering
Computer Science Applications

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10.1016/j.compchemeng.2004.09.015

Cite this

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title = "Using wavelet transforms for multiresolution materials modeling",

abstract = "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.",

keywords = "Ising model, Lattice gas, Molecular simulation, Self-avoiding walks, Wavelets",

author = "Ismail, \{Ahmed E.\} and Rutledge, \{Gregory C.\} and George Stephanopoulos",

note = "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. ",

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doi = "10.1016/j.compchemeng.2004.09.015",

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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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UR - https://www.scopus.com/pages/publications/15944368273#tab=citedBy

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 -

Using wavelet transforms for multiresolution materials modeling

Abstract

Keywords

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