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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

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Official URL: http://dx.doi.org/10.1021/jp103950m

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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
Subjects: Q Science > QA Mathematics
Q Science > QD Chemistry
Divisions: Faculty of Science > Chemistry
Faculty of Science > Centre for Scientific Computing
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:
DateEvent
12 August 2010Published
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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