Sara Fortuna (Avtor), Alessandro Troisi (Avtor)

Povzetek

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;Monte Carlo simulations;1,4-benzene-dicarboxylic acid;TPA;phase diagrams;

Podatki

Jezik: Angleški jezik
Leto izida:
Tipologija: 1.01 - Izvirni znanstveni članek
Organizacija: UNG - Univerza v Novi Gorici
UDK: 544
COBISS: 4531451 Povezava se bo odprla v novem oknu
ISSN: 1520-6106
Št. ogledov: 4149
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: str. 10151-10159
Letnik: ǂVol. ǂ114
Zvezek: ǂno. ǂ31
Čas izdaje: 2010
DOI: 10.1021/jp103950m
ID: 9175952