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Titolo:
HIGH-PRESSURE NEUTRON-DIFFRACTION ON LIQUID SULFUR-HEXAFLUORIDE AND INTERPRETATION BY STATISTICAL-MECHANICAL THEORIES AND COMPUTER-SIMULATIONS
Autore:
STRAUSS G; ZWEIER H; BERTAGNOLLI H; BAUSENWEIN T; TODHEIDE K; CHIEUX P;
Indirizzi:
UNIV STUTTGART,INST PHYS CHEM,PFAFFENWALDRING 55 D-70511 STUTTGART GERMANY UNIV KARLSRUHE,INST PHYS CHEM D-76131 KARLSRUHE GERMANY INST MAX VON LAUE PAUL LANGEVIN,156X F-38042 GRENOBLE FRANCE
Titolo Testata:
The Journal of chemical physics
fascicolo: 1, volume: 101, anno: 1994,
pagine: 662 - 671
SICI:
0021-9606(1994)101:1<662:HNOLSA>2.0.ZU;2-8
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATION; EXTENDED RISM EQUATION; SULFUR-HEXAFLUORIDE; MONTE-CARLO; MULTIPLE-SCATTERING; POTENTIALS; FLUIDS; SF6; PHASE; HEXAFLUOROBENZENE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
45
Recensione:
Indirizzi per estratti:
Citazione:
G. Strauss et al., "HIGH-PRESSURE NEUTRON-DIFFRACTION ON LIQUID SULFUR-HEXAFLUORIDE AND INTERPRETATION BY STATISTICAL-MECHANICAL THEORIES AND COMPUTER-SIMULATIONS", The Journal of chemical physics, 101(1), 1994, pp. 662-671

Abstract

High pressure neutron diffraction measurements of the static structure factor of fluid SF6 are presented. The density of the liquid was varied in a range of rho=0.85 g cm(-3) up to rho=1.85g cm(-3) at the supercritical temperature 398 K. Aspects of the measurements and data evaluation, as far as they are specific for high pressure studies, are discussed. The intramolecular structure parameters are determined. The measurements were interpreted with statistical mechanical calculations (XRISM) as well as reverse Monte Carlo (RMC) calculations. The individual atom pair correlation functions are given and their dependence on density is discussed. An intermolecular potential of (12-6) LJ-type with added point charges is deduced. The density dependent measurements proved to be useful for appraising the intermolecular potential.

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Documento generato il 02/10/20 alle ore 01:59:44