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Naslov:An artificial intelligence approach for modeling molecular self-assembly: Agent Based simulations of rigid molecules
Avtorji:ID Fortuna, Sara, Department of Chemistry and Centre for Scientific Computing, University of Warwick, CV4 7AL, Coventry (U.K.) (Avtor)
ID Troisi, Alessandro, Department of Chemistry and Centre for Scientific Computing, University of Warwick, CV4 7AL, Coventry (U.K.) (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:Agent-based simulations are rule-based models traditionally used for the simulations of complex systems. In this paper, an algorithm based on the concept of agent-based simulations is developed to predict the lowest energy packing of a set of identical rigid molecules. The agents are identified with rigid portions of the system under investigation, and they evolve following a set of rules designed to drive the system toward the lowest energy minimum. The algorithm is compared with a conventional Metropolis Monte Carlo algorithm, and it is applied on a large set of representative models of molecules. For all the systems studied, the agent-based method consistently finds a significantly lower energy minima than the Monte Carlo algorithm because the system evolution includes elements of adaptation (new configurations induce new types of moves) and learning (past successful choices are repeated).
Ključne besede:Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation
Leto izida:2009
Št. strani:9877-9885
Številčenje:113, 29
PID:20.500.12556/RUNG-2655 Novo okno
COBISS.SI-ID:4530171 Novo okno
DOI:10.1021/jp9030442 Novo okno
NUK URN:URN:SI:UNG:REP:MI5CGZWI
Datum objave v RUNG:10.10.2016
Število ogledov:5026
Število prenosov:0
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Gradivo je del revije

Naslov:Journal of Physical Chemistry B
Skrajšan naslov:J. Phys. Chem. B
Založnik:American Chemical Society
Leto izida:2009
ISSN:1520-6106

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