Characteristics of parameter reduction in multiscale simulations of polymer chainsx

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

Research output: Contribution to conferencePaper

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 languageEnglish (US)
Pages6259-6260
Number of pages2
StatePublished - Dec 1 2004
Externally publishedYes
Event2004 AIChE Annual Meeting - Austin, TX, United States
Duration: Nov 7 2004Nov 12 2004

Other

Other2004 AIChE Annual Meeting
CountryUnited States
CityAustin, TX
Period11/7/0411/12/04

Fingerprint

Scaling laws
Polymers
Monte Carlo simulation

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Ismail, A. E., Stephanopoulos, G., & Rutledge, G. C. (2004). Characteristics of parameter reduction in multiscale simulations of polymer chainsx. 6259-6260. Paper presented at 2004 AIChE Annual Meeting, Austin, TX, United States.

Characteristics of parameter reduction in multiscale simulations of polymer chainsx. / Ismail, Ahmed E.; Stephanopoulos, George; Rutledge, Gregory C.

2004. 6259-6260 Paper presented at 2004 AIChE Annual Meeting, Austin, TX, United States.

Research output: Contribution to conferencePaper

Ismail, AE, Stephanopoulos, G & Rutledge, GC 2004, 'Characteristics of parameter reduction in multiscale simulations of polymer chainsx' Paper presented at 2004 AIChE Annual Meeting, Austin, TX, United States, 11/7/04 - 11/12/04, pp. 6259-6260.
Ismail AE, Stephanopoulos G, Rutledge GC. Characteristics of parameter reduction in multiscale simulations of polymer chainsx. 2004. Paper presented at 2004 AIChE Annual Meeting, Austin, TX, United States.
Ismail, Ahmed E. ; Stephanopoulos, George ; Rutledge, Gregory C. / Characteristics of parameter reduction in multiscale simulations of polymer chainsx. Paper presented at 2004 AIChE Annual Meeting, Austin, TX, United States.2 p.
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