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http://hdl.handle.net/10397/5044
| 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 |
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| Yung_hybrid_model_molecular.pdf | 711.75 kB | Adobe PDF | View/Open |
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