agent-based simulations of rigid molecules
Sara Fortuna (Avtor), Alessandro Troisi (Avtor)

Povzetek

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 simulations;Monte Carlo algorithm;rigid molecules;

Podatki

Jezik: Angleški jezik
Leto izida:
Tipologija: 1.01 - Izvirni znanstveni članek
Organizacija: UNG - Univerza v Novi Gorici
UDK: 54
COBISS: 4530171 Povezava se bo odprla v novem oknu
ISSN: 1520-6106
Št. ogledov: 4080
Št. prenosov: 0
Ocena: 0 (0 glasov)
Metapodatki: JSON JSON-RDF JSON-LD TURTLE N-TRIPLES XML RDFA MICRODATA DC-XML DC-RDF RDF

Ostali podatki

URN: URN:SI:UNG
Vrsta dela (COBISS): Delo ni kategorizirano
Strani: ǂstr. ǂ9877-9885
Letnik: ǂVol. ǂ113
Zvezek: ǂno. ǂ29
Čas izdaje: 2009
DOI: 10.1021/jp9030442
ID: 9175937