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

Conference · Thu Jul 01 00:00:00 EDT 1999

OSTI ID:20014977

Wang, Z; Lupo, J; Patnaik, S S; McKenney, A; Pachter, R

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.

• Research Organization: Materials and Manufacturing Directorate, Wright-Patterson AFB, OH (US)
• Sponsoring Organization: US Department of Defense
• OSTI ID: 20014977
• 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

Related Subjects

36 MATERIALS SCIENCE
MOLECULAR STRUCTURE
LIQUID CRYSTALS
SIMULATION
MOLECULAR DYNAMICS METHOD
DROPLETS
ORIENTATION
ORDER PARAMETERS
THEORETICAL DATA