Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5044
PIRA download icon_1.1View/Download Full Text
Title: A hybrid model for molecular-dynamics simulations of semiflexible main-chain liquid-crystalline polymer melts
Authors: Yung, KL 
He, L
Xu, Y
Shen, YW
Issue Date: 22-Dec-2005
Source: Journal of chemical physics, 22 Dec. 2005, v. 123, no. 24, 246101, p. 1-3
Abstract: This Note proposes a new hybrid model that combines the Gay-Berne/Lennard-Jones (GB/LJ) and bead-spring models to simulate semiflexible main-chain liquid-crystalline polymers (LCPs) for improving simulation efficiency without compromising accuracy. In the new model, one bead and two nonlinear springs are used to describe the flexible spacers between two adjacent rigid units described by ellipsoidal particles. The model is found to be able to describe, with accuracy, detailed structural properties of semiflexible main-chain LCPs, such as the odd-even effects of their thermodynamic properties, where the bead-spring model cannot depict. In our experiments, the speed of simulation for the hybrid model was shown to be up to ten times faster than that for the GB/LJ model when the number of molecular chains exceeded 150.
Keywords: Liquid crystal polymers
Molecular dynamics method
Lennard-Jones potential
Thermodynamics
Liquid theory
Publisher: American Institute of Physics
Journal: Journal of chemical physics 
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.2145758
Rights: © 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in K. L. Yung et al., J. Chem. Phys. 123, 246101 (2005) and may be found at http://link.aip.org/link/?jcp/123/246101.
Appears in Collections:Journal/Magazine Article

Files in This Item:
File Description SizeFormat 
Yung_hybrid_model_molecular.pdf711.75 kBAdobe PDFView/Open
Open Access Information
Status open access
File Version Version of Record
Access
View full-text via PolyU eLinks SFX Query
Show full item record

Page views

125
Last Week
2
Last month
Citations as of Mar 24, 2024

Downloads

184
Citations as of Mar 24, 2024

SCOPUSTM   
Citations

7
Last Week
0
Last month
0
Citations as of Mar 28, 2024

WEB OF SCIENCETM
Citations

9
Last Week
0
Last month
0
Citations as of Mar 28, 2024

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.