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Self-assembly of sparsely distributed molecules : an efficient cluster algorithm
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Bhattacharyay, A. and Troisi, Alessandro (2008) Self-assembly of sparsely distributed molecules : an efficient cluster algorithm. Chemical Physics Letters, Vol.458 (No.1-3). pp. 210-213. doi:10.1016/j.cplett.2008.04.052
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Official URL: http://dx.doi.org/10.1016/j.cplett.2008.04.052
Abstract
In the present paper we put forward an efficient Monte Carlo (MC) cluster algorithm for the simulation of molecular self-assembly. This cluster algorithm is particularly useful for dilute system of molecules where self-assembly takes place hierarchically at different length scales. The algorithm enables an efficient simulation of molecular self-assembly which is not achievable by single molecule movements due to binding energy barriers. The self-assembly of conical particles is simulated with this algorithm to illustrate its performance and its possible optimization. (C) 2008 Elsevier B.V. All rights reserved.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
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| Library of Congress Subject Headings (LCSH): | Self-assembly (Chemistry), Monte Carlo method, Molecular dynamics -- Simulation methods, Molecular structure | ||||
| Journal or Publication Title: | Chemical Physics Letters | ||||
| Publisher: | Elsevier BV | ||||
| ISSN: | 0009-2614 | ||||
| Official Date: | 6 June 2008 | ||||
| Dates: |
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| Volume: | Vol.458 | ||||
| Number: | No.1-3 | ||||
| Number of Pages: | 4 | ||||
| Page Range: | pp. 210-213 | ||||
| DOI: | 10.1016/j.cplett.2008.04.052 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Funder: | Leverhulme Trust (LT) |
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