| Naslov: | Agent based modelling for the 2D molecular self-organization of realistic molecules |
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| Avtorji: | Fortuna, Sara (Avtor)
Troisi, Alessandro (Avtor) |
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| Datoteke: | Gradivo nima datotek. Gradivo je morda fizično dosegljivo v knjižnici fakultete, zalogo lahko preverite v COBISS-u.  |
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| Jezik: | Angleški jezik |
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| Vrsta gradiva: | Delo ni kategorizirano (r6) |
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| Tipologija: | 1.01 - Izvirni znanstveni članek |
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| Organizacija: | UNG - Univerza v Novi Gorici |
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| Opis: | 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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| Ključne besede: | self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram |
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| Leto izida: | 2010 |
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| Št. strani: | 10151-10159 |
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| Številčenje: | 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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| Število ogledov: | 2569 |
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| Število prenosov: | 0 |
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| Metapodatki: |     |
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| Področja: | Gradivo ni uvrščeno v področja. |
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| | | | Skupna ocena: | (0 glasov) |
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| Vaša ocena: | Ocenjevanje je dovoljeno samo prijavljenim uporabnikom. |
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