Repozitorij Univerze v Novi Gorici

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Naslov:Agent based modelling for the 2D molecular self-organization of realistic molecules
Avtorji:ID Fortuna, Sara, Department of Chemistry and Centre for Scientific Computing, Warwick University, Coventry, United Kingdom (Avtor)
ID Troisi, Alessandro, Department of Chemistry and Centre for Scientific Computing, Warwick University, Coventry, United Kingdom (Avtor)
Datoteke: Gradivo nima datotek, ki so prostodostopne za javnost. Gradivo je morda fizično dosegljivo v knjižnici fakultete, zalogo lahko preverite v COBISS-u. Povezava se odpre v novem oknu
Jezik:Angleški jezik
Vrsta gradiva:Delo ni kategorizirano
Tipologija:1.01 - Izvirni znanstveni članek
Organizacija:UNG - Univerza v Novi Gorici
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.
Ključne besede:self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram
Leto izida:2010
Št. strani:10151-10159
Številčenje:114, 31
PID:20.500.12556/RUNG-2658 Novo okno
COBISS.SI-ID:4531451 Novo okno
DOI:10.1021/jp103950m Novo okno
NUK URN:URN:SI:UNG:REP:QTO3EPCR
Datum objave v RUNG:11.10.2016
Število ogledov:5105
Število prenosov:0
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Gradivo je del revije

Naslov:Journal of Physical Chemistry B
Založnik:American Chemical Society
Leto izida:2010
ISSN:1520-6106

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