Novel perturbation approach for the structure factor of the attractive hard-core Yukawa fluid

被引:23
|
作者
Melnyk, Roman [1 ]
Moucka, Filip
Nezbeda, Ivo
Trokhymchuk, Andrij
机构
[1] Natl Acad Sci Ukraine, Inst Condensed Matter Phys, UA-79011 Lvov, Ukraine
[2] JB Purkinje Univ, Fac Sci, Usti Nad Labem 40096, Czech Republic
[3] Acad Sci Czech Republic, ICPF, Lab Thermodynam, CR-16502 Prague, Suchdol, Czech Republic
[4] Brigham Young Univ, Dept Chem & Biochem, Provo, UT 84602 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 09期
关键词
EQUILIBRIUM STATISTICAL MECHANICS; ORNSTEIN-ZERNIKE EQUATION; STATIC STRUCTURE FACTOR; SIMPLE LIQUID-METALS; MODE EXPANSION; PHASE-DIAGRAMS; SPHERES; MIXTURE; CLOSURE; SYSTEM;
D O I
10.1063/1.2766937
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 novel perturbation approach for the structure factor S(k) of the Lennard-Jones-type Yukawa fluid with z=1.8 is presented. An approach is based on a new reference system, that is, the short-range Yukawa model with z(0)>z=1.8. By choosing for the reference system the value z(0)=6, it is shown that (i) the proposed approach for S(k) performs much better than the traditional hard-sphere reference perturbation method does; (ii) the use of an approximate mean spherical (MSA) description of the reference structure factor provides the results for S(k) that are more accurate as those obtained from the direct MSA computations; and (iii) the results obtained for S(k) tend to reproduce "exact" simulation results when accurate simulation data for the reference system are used.
引用
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页数:8
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