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Agent-based modeling for the 2D molecular self-organization of realistic molecules
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Fortuna, S. (Sara) and Troisi, Alessandro (2010) Agent-based modeling for the 2D molecular self-organization of realistic molecules. Journal of Physical Chemistry B, Vol.114 (No.31). pp. 10151-10159. doi:10.1021/jp103950m ISSN 1520-6106.
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Official URL: http://dx.doi.org/10.1021/jp103950m
Abstract
We extend our previously developed agent-based (AB) algorithm to the study of the self-assembly of a fully atomistic model of experimental interest. We study the 2D self-assembly of a rigid organic molecule (1,4-benzene-dicarboxylic acid or TPA), comparing the AB results with Monte Carlo (MC) and MC simulated annealing, a technique traditionally used to solve the global minimization problem. The AB algorithm gives a lower energy configuration in the same simulation time than both of the MC simulation techniques. We also show how the AB algorithm can be used as a part of the protocol to calculate the phase diagram with less computational effort than standard techniques.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QA Mathematics Q Science > QD Chemistry |
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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): | Multiagent systems, Self-assembly (Chemistry), Monte Carlo method, Intermolecular forces | ||||
Journal or Publication Title: | Journal of Physical Chemistry B | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 1520-6106 | ||||
Official Date: | 12 August 2010 | ||||
Dates: |
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Volume: | Vol.114 | ||||
Number: | No.31 | ||||
Number of Pages: | 9 | ||||
Page Range: | pp. 10151-10159 | ||||
DOI: | 10.1021/jp103950m | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Funder: | Leverhulme Trust (LT) |
Data sourced from Thomson Reuters' Web of Knowledge
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