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Towards an anisotropic bead-spring model for ribbonlike polymers: Monte Carlo simulations of liquid benzene
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UNSPECIFIED. (2003) Towards an anisotropic bead-spring model for ribbonlike polymers: Monte Carlo simulations of liquid benzene. JOURNAL OF CHEMICAL PHYSICS, 119 (5). pp. 2903-2907. ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.1586254
Abstract
We present a Monte Carlo study for liquid benzene in the NVT ensemble. The benzene pair potential is described by an anisotropic Gay-Berne model fitted to ab initio interaction energies of the benzene dimer. We investigated the density and structure of liquid benzene at room temperature through the calculation of the carbon-carbon and molecular center-center radial distribution functions as well as the angular-radial distribution function. The simulated results are compared to experimental data and previous theoretical investigations. (C) 2003 American Institute of Physics.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics |
| Journal or Publication Title: | JOURNAL OF CHEMICAL PHYSICS |
| Publisher: | AMER INST PHYSICS |
| ISSN: | 0021-9606 |
| Date: | 1 August 2003 |
| Volume: | 119 |
| Number: | 5 |
| Number of Pages: | 5 |
| Page Range: | pp. 2903-2907 |
| Identification Number: | 10.1063/1.1586254 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/9533 |
Data sourced from Thomson Reuters' Web of Knowledge
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