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Title:Agent based modelling for the 2D molecular self-organization of realistic molecules
Authors:ID Fortuna, Sara, Department of Chemistry and Centre for Scientific Computing, Warwick University, Coventry, United Kingdom (Author)
ID Troisi, Alessandro, Department of Chemistry and Centre for Scientific Computing, Warwick University, Coventry, United Kingdom (Author)
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Work type:Not categorized
Typology:1.01 - Original Scientific Article
Organization:UNG - University of Nova Gorica
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.
Keywords:self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram
Year of publishing:2010
Number of pages:10151-10159
Numbering:114, 31
PID:20.500.12556/RUNG-2658 New window
COBISS.SI-ID:4531451 New window
DOI:10.1021/jp103950m New window
Publication date in RUNG:11.10.2016
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Record is a part of a journal

Title:Journal of Physical Chemistry B
Publisher:American Chemical Society
Year of publishing:2010