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Titolo:
Application of a new reverse Monte Carlo algorithm to polyatomic molecularsystems. I. Liquid water
Autore:
da Silva, FLB; Olivares-Rivas, W; Degreve, L; Akesson, T;
Indirizzi:
Univ Lund, Ctr Chem, Div Theoret Chem, S-22100 Lund, Sweden Univ Lund Lund Sweden S-22100 em, Div Theoret Chem, S-22100 Lund, Sweden UNESP, Fac Ciencias, Dept Fis, BR-17033360 Sao Paulo, Brazil UNESP Sao Paulo Brazil BR-17033360 BC Fis, BR-17033360 Sao Paulo, Brazil Univ Los Andes, Dept Quim, Grp Quim Teor Quim Fis Fluidos & Fenomenos Interf, Merida 5101, Venezuela Univ Los Andes Merida Venezuela 5101 enos Interf, Merida 5101, Venezuela USP, FFCLRP, DQ, Grp Simulacao Mol, BR-14040901 Ribeirao Preto, SP, BrazilUSP Ribeirao Preto SP Brazil BR-14040901 BC901 Ribeirao Preto, SP, Brazil
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 2, volume: 114, anno: 2001,
pagine: 907 - 914
SICI:
0021-9606(20010108)114:2<907:AOANRM>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
DYNAMICS SIMULATION; RMC;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
42
Recensione:
Indirizzi per estratti:
Indirizzo: da Silva, FLB Univ Lund, Ctr Chem, Div Theoret Chem, POB 124, S-22100 Lund, Sweden Univ Lund POB 124 Lund Sweden S-22100 S-22100 Lund, Sweden
Citazione:
F.L.B. da Silva et al., "Application of a new reverse Monte Carlo algorithm to polyatomic molecularsystems. I. Liquid water", J CHEM PHYS, 114(2), 2001, pp. 907-914

Abstract

Using a new reverse Monte Carlo algorithm, we present simulations that reproduce very well several structural and thermodynamic properties of liquid water. Both Monte Carlo, molecular dynamics simulations and experimental radial distribution functions used as input are accurately reproduced using asmall number of molecules and no external constraints. Ad hoc energy and hydrogen bond analysis show the physical consistency and limitations of the generated RMC configurations. (C) 2001 American Institute of Physics.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 25/11/20 alle ore 10:01:58