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Title:Agent based modelling for the 2D molecular self-organization of realistic molecules
Authors:Fortuna, Sara (Author)
Troisi, Alessandro (Author)
Files:This document has no files. This document may have a phisical copy in the library of the organization, check the status via COBISS. Link is opened in a new window
Language:English
Work type:Not categorized (r6)
Tipology: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:31, 114
COBISS_ID:4531451 Link is opened in a new window
URN:URN:SI:UNG:REP:QTO3EPCR
DOI:10.1021/jp103950m Link is opened in a new window
Views:3232
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Record is a part of a journal

Title:Journal of Physical Chemistry B
Publisher:American Chemical Society
ISSN:1520-6106
Year of publishing:2010

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