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Title: Large scale molecular dynamics simulations of a liquid crystalline droplet with fast multipole implementations

Abstract

The Fast Multipole Method (FMM) offers an efficient way (order O(N)) to handle long range electrostatic interactions, thus enabling more realistic molecular dynamics simulations of large molecular systems. The performance of the fast molecular dynamics (FMD) code, a parallel MD code being developed in the group, using the three-dimensional fast multipole method, shows a good speedup. The application to the full atomic-scale molecular dynamics simulation of a liquid crystalline droplet of 4-n-pentyl-4{prime}-cyanobiphenyl (5CB) molecules, of size 35,872 atoms, shows strong surface effects on various orientational order parameters.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Materials and Manufacturing Directorate, Wright-Patterson AFB, OH (US)
Sponsoring Org.:
US Department of Defense
OSTI Identifier:
20014977
Resource Type:
Conference
Resource Relation:
Conference: Multiscale Modeling of Materials, Boston, MA (US), 11/30/1998--12/03/1998; Other Information: Single article reprints are available through University Microfilms Inc., 300 North Zeeb Rd., Ann Arbor, Michigan 48106 (US); PBD: 1999; Related Information: In: Multiscale modeling of materials. Materials Research Society symposium proceedings: Volume 538, by Bulatov, V.V.; Diaz de la Rubia, T.; Phillips, R.; Kaxiras, E.; Ghoniem, N. [eds.], 607 pages.
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; MOLECULAR STRUCTURE; LIQUID CRYSTALS; SIMULATION; MOLECULAR DYNAMICS METHOD; DROPLETS; ORIENTATION; ORDER PARAMETERS; THEORETICAL DATA

Citation Formats

Wang, Z, Lupo, J, Patnaik, S S, McKenney, A, and Pachter, R. Large scale molecular dynamics simulations of a liquid crystalline droplet with fast multipole implementations. United States: N. p., 1999. Web.
Wang, Z, Lupo, J, Patnaik, S S, McKenney, A, & Pachter, R. Large scale molecular dynamics simulations of a liquid crystalline droplet with fast multipole implementations. United States.
Wang, Z, Lupo, J, Patnaik, S S, McKenney, A, and Pachter, R. 1999. "Large scale molecular dynamics simulations of a liquid crystalline droplet with fast multipole implementations". United States.
@article{osti_20014977,
title = {Large scale molecular dynamics simulations of a liquid crystalline droplet with fast multipole implementations},
author = {Wang, Z and Lupo, J and Patnaik, S S and McKenney, A and Pachter, R},
abstractNote = {The Fast Multipole Method (FMM) offers an efficient way (order O(N)) to handle long range electrostatic interactions, thus enabling more realistic molecular dynamics simulations of large molecular systems. The performance of the fast molecular dynamics (FMD) code, a parallel MD code being developed in the group, using the three-dimensional fast multipole method, shows a good speedup. The application to the full atomic-scale molecular dynamics simulation of a liquid crystalline droplet of 4-n-pentyl-4{prime}-cyanobiphenyl (5CB) molecules, of size 35,872 atoms, shows strong surface effects on various orientational order parameters.},
doi = {},
url = {https://www.osti.gov/biblio/20014977}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 01 00:00:00 EDT 1999},
month = {Thu Jul 01 00:00:00 EDT 1999}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

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