Sara Fortuna (Author), Alessandro Troisi (Author)

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;Monte Carlo simulations;1,4-benzene-dicarboxylic acid;TPA;phase diagrams;

Data

Language: English
Year of publishing:
Typology: 1.01 - Original Scientific Article
Organization: UNG - University of Nova Gorica
UDC: 544
COBISS: 4531451 Link will open in a new window
ISSN: 1520-6106
Views: 4149
Downloads: 0
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Other data

URN: URN:SI:UNG
Type (COBISS): Not categorized
Pages: str. 10151-10159
Volume: ǂVol. ǂ114
Issue: ǂno. ǂ31
Chronology: 2010
DOI: 10.1021/jp103950m
ID: 9175952