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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

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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
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Divisions: Faculty of Science > Chemistry
Faculty of Science > Centre for Scientific Computing
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:
DateEvent
6 June 2008Published
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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