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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 ISSN 0009-2614.
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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, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > 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) |
Data sourced from Thomson Reuters' Web of Knowledge
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