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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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:	Date Event 12 August 2010 Published
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)

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