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Titolo:
Accelerated molecular dynamics of infrequent events
Autore:
Pal, S; Fichthorn, KA;
Indirizzi:
Penn State Univ, Dept Chem Engn & Phys, University Pk, PA 16802 USA Penn State Univ University Pk PA USA 16802 s, University Pk, PA 16802 USA
Titolo Testata:
CHEMICAL ENGINEERING JOURNAL
fascicolo: 1-2, volume: 74, anno: 1999,
pagine: 77 - 83
SICI:
1385-8947(199907)74:1-2<77:AMDOIE>2.0.ZU;2-7
Fonte:
ISI
Lingua:
ENG
Soggetto:
MONTE-CARLO SIMULATIONS; TRANSITION-STATE THEORY; SURFACE-DIFFUSION; CONSTANTS;
Keywords:
molecular-dynamic (MD) simulation; Monte Carlo (MC) simulation; transition-state theory (TST); potential-energy surface;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Engineering, Computing & Technology
Citazioni:
24
Recensione:
Indirizzi per estratti:
Indirizzo: Fichthorn, KA Penn State Univ, Dept Chem Engn & Phys, University Pk, PA 16802 USA Penn State Univ University Pk PA USA 16802 Pk, PA 16802 USA
Citazione:
S. Pal e K.A. Fichthorn, "Accelerated molecular dynamics of infrequent events", CHEM ENGN J, 74(1-2), 1999, pp. 77-83

Abstract

Diffusion of molecules in and on solid substrates often occurs as a seriesof hops between neighboring binding sites, or potential-energy minima. Simulation of this type of transport with molecular dynamics becomes challenging because the time between hops often exceeds times that can typically be probed with this computational technique. In this paper, we discuss a new method, which extends the time scale in molecular-dynamics simulations, while retaining nearly precise dynamic detail. A simple two-dimensional model has been used to explore the algorithm in detail. We also discuss the extension of the method to more complicated system, involving the diffusion of a Ag adatom on the AE (001) surface. (C) 1999 Elsevier Science S.A. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 18/09/20 alle ore 17:17:02