On the determination of orientational configurational temperature from computer simulation

被引：12

作者：

Chialvo, AA ^{[1
]}

Simonson, JM

Cummings, PT

Kusalik, PG

机构：

[1] Oak Ridge Natl Lab, Div Chem & Analyt Sci, Oak Ridge, TN 37831 USA

[2] Univ Tennessee, Dept Chem Engn, Knoxville, TN 37996 USA

[3] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA

[4] Univ Tennessee, Dept Comp Sci, Knoxville, TN 37996 USA

[5] Univ Tennessee, Div Chem Technol, Knoxville, TN 37996 USA

[6] Oak Ridge Natl Lab, Div Chem Technol, Oak Ridge, TN 37831 USA

[7] Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 15期

关键词：

D O I：

10.1063/1.1357792

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A straightforward derivation for the configurational temperature associated with the orientational Omega (N) portion of the configurational phase space of the molecules in an open system is presented. Explicit relationships are given for determining the configurational temperatures in classical simulations of molecular liquids, such as water, and their forms and their evaluation discussed. (C) 2001 American Institute of Physics.

引用

页码：6514 / 6517

页数：4

共 19 条

[1]

Allen M. P., 1987, Computer Simulation of Liquids

[2]

Ayton G, 1999, MOL PHYS, V96, P915, DOI 10.1080/00268979909483031

[3] On the configurational temperature of simple fluids [J].

Baranyai, A .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (09) :3964-3966

[4]

Berendsen H., 1981, INTERMOLECULAR FORCE, V331, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658, DOI 10.1007/978-94-015-7658]

[5] Configurational temperature: Verification of Monte Carlo simulations [J].

Butler, BD ;

Ayton, O ;

Jepps, OG ;

Evans, DJ .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (16) :6519-6522

[6]

CHIALVO AA, IN PRESS AICHE S SER

[7] A COUNTEREXAMPLE OF THE USE OF ENERGY AS A MEASURE OF COMPUTATIONAL ACCURACY [J].

GREENSPAN, D .

JOURNAL OF COMPUTATIONAL PHYSICS, 1990, 91 (02) :490-494

[8]

Gubbins KE, 1985, THEORY MOL FLUIDS

[9] Temperature measurement from scattering spectra of clusters: Theoretical treatment [J].

Heinze, H ;

Borrmann, P ;

Stamerjohanns, H ;

Hilf, ER .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1997, 40 (1-4) :190-193

[10] CLASSICAL AND QUANTUM MECHANICAL HYPERVIRIAL THEOREMS [J].

HIRSCHFELDER, JO .

JOURNAL OF CHEMICAL PHYSICS, 1960, 33 (05) :1462-1466

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