Structural properties of effective potential model by liquid state theories

doi:10.1088/1674-1056/19/11/110505

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 110505-110508.doi: 10.1088/1674-1056/19/11/110505

Structural properties of effective potential model by liquid state theories

向远涛¹, 杨开巍¹, Andrej Jamnik²

(1)School of Physics Science and Technology, Central South University, Changsha 410083, China; (2)University of Ljubljana, Faculty of Chemistry and Chemical Technology, A?kerčeva 5, SI-1001 Ljubljana, Slovenia

收稿日期:2009-04-30 修回日期:2010-05-29 出版日期:2010-11-15 发布日期:2010-11-15

Structural properties of effective potential model by liquid state theories

Xiang Yuan-Tao(向远涛)^a), Andrej Jamnik^b), and Yang Kai-Wei(杨开巍)^a)^†

^a School of Physics Science and Technology, Central South University, Changsha 410083, China; ^b University of Ljubljana, Faculty of Chemistry and Chemical Technology, Ašker?eva 5, SI-1001 Ljubljana, Slovenia

Received:2009-04-30 Revised:2010-05-29 Online:2010-11-15 Published:2010-11-15

摘要/Abstract

摘要： This paper investigates the structural properties of a model fluid dictated by an effective inter-particle oscillatory potential by grand canonical ensemble Monte Carlo (GCEMC) simulation and classical liquid state theories. The chosen oscillatory potential incorporates basic interaction terms used in modeling of various complex fluids which is composed of mesoscopic particles dispersed in a solvent bath, the studied structural properties include radial distribution function in bulk and inhomogeneous density distribution profile due to influence of several external fields. The GCEMC results are employed to test the validity of two recently proposed theoretical approaches in the field of atomic fluids. One is an Ornstein--Zernike integral equation theory approach; the other is a third order + second order perturbation density functional theory. Satisfactory agreement between the GCEMC simulation and the pure theories fully indicates the ready adaptability of the atomic fluid theories to effective model potentials in complex fluids, and classifies the proposed theoretical approaches as convenient tools for the investigation of complex fluids under the single component macro-fluid approximation.

Abstract: This paper investigates the structural properties of a model fluid dictated by an effective inter-particle oscillatory potential by grand canonical ensemble Monte Carlo (GCEMC) simulation and classical liquid state theories. The chosen oscillatory potential incorporates basic interaction terms used in modeling of various complex fluids which is composed of mesoscopic particles dispersed in a solvent bath, the studied structural properties include radial distribution function in bulk and inhomogeneous density distribution profile due to influence of several external fields. The GCEMC results are employed to test the validity of two recently proposed theoretical approaches in the field of atomic fluids. One is an Ornstein–Zernike integral equation theory approach; the other is a third order + second order perturbation density functional theory. Satisfactory agreement between the GCEMC simulation and the pure theories fully indicates the ready adaptability of the atomic fluid theories to effective model potentials in complex fluids, and classifies the proposed theoretical approaches as convenient tools for the investigation of complex fluids under the single component macro-fluid approximation.

Key words: atomic fluid, classical ensemble

中图分类号: (Complex fluids and colloidal systems)

47.57.-s

61.20.Gy (Theory and models of liquid structure) 61.20.Ja (Computer simulation of liquid structure)

向远涛, Andrej Jamnik, 杨开巍. Structural properties of effective potential model by liquid state theories[J]. 中国物理B, 2010, 19(11): 110505-110508.

Xiang Yuan-Tao(向远涛), Andrej Jamnik, and Yang Kai-Wei(杨开巍). Structural properties of effective potential model by liquid state theories[J]. Chin. Phys. B, 2010, 19(11): 110505-110508.

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Structural properties of effective potential model by liquid state theories

Structural properties of effective potential model by liquid state theories

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