Characteristics of parameter reduction in multiscale simulations of polymer chainsx

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

Characteristics of parameter reduction in multiscale simulations of polymer chainsx

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

Research output: Contribution to conference › Paper › peer-review

Abstract

The development of the wavelet-accelerated Monte Carlo (WAMC) framework for the study of molecular systems with self-similar behaviors such as lattice models and polymers was discussed. The basic principle underlying the WAMC framework was that behavior of small fragments of a much larger simulation could be used to construct the coarse-grained degrees of freedom necessary to simulate the whole system. Monte Carlo simulations allowed to establish the existence of numerical scaling laws for the overlap probabilities to determine the intra- and intermolecular potentials as a function of the number of repeat units length. WMAC algorithm obtained results more efficiently for the coarse-grained resolution.

Original language	English (US)
Pages	6259-6260
Number of pages	2
State	Published - Dec 1 2004
Externally published	Yes
Event	2004 AIChE Annual Meeting - Austin, TX, United States Duration: Nov 7 2004 → Nov 12 2004

Other

Other	2004 AIChE Annual Meeting
Country/Territory	United States
City	Austin, TX
Period	11/7/04 → 11/12/04

ASJC Scopus subject areas

Engineering(all)

Cite this

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title = "Characteristics of parameter reduction in multiscale simulations of polymer chainsx",

abstract = "The development of the wavelet-accelerated Monte Carlo (WAMC) framework for the study of molecular systems with self-similar behaviors such as lattice models and polymers was discussed. The basic principle underlying the WAMC framework was that behavior of small fragments of a much larger simulation could be used to construct the coarse-grained degrees of freedom necessary to simulate the whole system. Monte Carlo simulations allowed to establish the existence of numerical scaling laws for the overlap probabilities to determine the intra- and intermolecular potentials as a function of the number of repeat units length. WMAC algorithm obtained results more efficiently for the coarse-grained resolution.",

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

year = "2004",

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note = "2004 AIChE Annual Meeting ; Conference date: 07-11-2004 Through 12-11-2004",

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T1 - Characteristics of parameter reduction in multiscale simulations of polymer chainsx

AU - Ismail, Ahmed E.

AU - Stephanopoulos, George

AU - Rutledge, Gregory C.

PY - 2004/12/1

Y1 - 2004/12/1

N2 - The development of the wavelet-accelerated Monte Carlo (WAMC) framework for the study of molecular systems with self-similar behaviors such as lattice models and polymers was discussed. The basic principle underlying the WAMC framework was that behavior of small fragments of a much larger simulation could be used to construct the coarse-grained degrees of freedom necessary to simulate the whole system. Monte Carlo simulations allowed to establish the existence of numerical scaling laws for the overlap probabilities to determine the intra- and intermolecular potentials as a function of the number of repeat units length. WMAC algorithm obtained results more efficiently for the coarse-grained resolution.

AB - The development of the wavelet-accelerated Monte Carlo (WAMC) framework for the study of molecular systems with self-similar behaviors such as lattice models and polymers was discussed. The basic principle underlying the WAMC framework was that behavior of small fragments of a much larger simulation could be used to construct the coarse-grained degrees of freedom necessary to simulate the whole system. Monte Carlo simulations allowed to establish the existence of numerical scaling laws for the overlap probabilities to determine the intra- and intermolecular potentials as a function of the number of repeat units length. WMAC algorithm obtained results more efficiently for the coarse-grained resolution.

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M3 - Paper

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SP - 6259

EP - 6260

T2 - 2004 AIChE Annual Meeting

Y2 - 7 November 2004 through 12 November 2004

ER -

Characteristics of parameter reduction in multiscale simulations of polymer chainsx

Abstract

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ASJC Scopus subject areas

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