| Title: | Agent based modelling for the 2D molecular self-organization of realistic molecules |
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| Authors: | Fortuna, Sara (Author)
Troisi, Alessandro (Author) |
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| Files: | This document has no files. This document may have a phisical copy in the library of the organization, check the status via COBISS.  |
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| Language: | English |
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| Work type: | Not categorized (r6) |
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| Tipology: | 1.01 - Original Scientific Article |
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| Organization: | UNG - University of Nova Gorica |
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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. |
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| Keywords: | self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram |
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| Year of publishing: | 2010 |
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| Number of pages: | 10151-10159 |
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| Numbering: | 31, 114 |
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| COBISS_ID: | 4531451 |
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| URN: | URN:SI:UNG:REP:QTO3EPCR |
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| DOI: | 10.1021/jp103950m |
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| Views: | 3967 |
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| Downloads: | 0 |
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