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Titolo:
A NEW ALGORITHM FOR REVERSE MONTE-CARLO SIMULATIONS
Autore:
DASILVA FLB; SVENSSON B; AKESSON T; JONSSON B;
Indirizzi:
LUND UNIV,CTR CHEM,POB 124 S-22100 LUND SWEDEN UNESP,FAC CIENCIAS,DEPT QUIM BR-17033360 BAURU SP BRAZIL
Titolo Testata:
The Journal of chemical physics
fascicolo: 7, volume: 109, anno: 1998,
pagine: 2624 - 2629
SICI:
0021-9606(1998)109:7<2624:ANAFRM>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
3 BODY CORRELATIONS; SIMPLE LIQUIDS; DIFFRACTION DATA; RMC; WATER;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
18
Recensione:
Indirizzi per estratti:
Citazione:
F.L.B. Dasilva et al., "A NEW ALGORITHM FOR REVERSE MONTE-CARLO SIMULATIONS", The Journal of chemical physics, 109(7), 1998, pp. 2624-2629

Abstract

We present a new algorithm for Reverse Monte Carlo (RMC) simulations of liquids. During the simulations, we calculate energy, excess chemical potentials, bond-angle distributions and three-body correlations. This allows us to test the quality and physical meaning of RMC-generated results and its limitations. It also indicates the possibility to explore orientational correlations from simple scattering experiments. The new technique has been applied to bulk hard-sphere and Lennard-Jones systems and compared to standard Metropolis Monte Carlo results. (C)1998 American Institute of Physics.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/12/20 alle ore 17:03:27