Comparison of short-range-order in liquid- and rotator-phase states of a simple molecular liquid: A reverse Monte Carlo and molecular dynamics analysis of neutron diffraction data

被引：27

作者：

Pardo, Luis Carlos ^{[1
]}

Tamarit, Josep Lluis ^{[1
]}

Veglio, Nestor ^{[1
]}

Bermejo, Francisco Javier ^{[2
]}

Cuello, Gabriel Julio ^{[3
]}

机构：

[1] Univ Politecn Cataluna, Escola Tecnica Super Engn Ind Barcelona, Dept Fis & Engn Nucl, Lab Caracteritzacio Mat, E-08028 Barcelona, Spain

[2] Univ Basque Country, Inst Estructura Mat, CSIC, Fac Ciencia Tecnol,Dept Elect & Elect Unidad Asoc, E-48080 Bilbao, Spain

[3] Inst Laue Langevin, F-38042 Grenoble, France

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.76.134203

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The short-range order (SRO) correlations in liquid- and rotator-phase states of carbon tetrachloride are revisited here. The correlation of some angular magnitudes is used to evaluate the positional and orientational correlations in the liquid as well as in the rotator phase. The results show significant similitudes in the relative position of the molecules surrounding a central one but striking differences in their relative orientations, which could explain the changes in SRO between the two phases and the puzzling behavior of the local density in the liquid and rotator phases.

引用

页数：6

共 8 条

[1] Use of the Voronoi polyhedra method for analyzing short-range-order of liquid cesium and its reproducibility in reverse Monte Carlo modeling
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[2] Use of the Voronoi polyhedra method for analyzing short-range-order of liquid cesium and its reproducibility in reverse Monte Carlo modeling
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J Non Cryst Solids, (I/-):
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[8] The liquid structure of some food aromas: Joint X-ray diffraction, all-atom molecular dynamics and reverse Monte Carlo investigations of dimethyl sulfide, dimethyl disulfide and dimethyl trisulfide
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