Fundamental measure theory for mixtures of parallel hard cubes .1. General formalism

被引:66
作者
Cuesta, JA
MartinezRaton, Y
机构
[1] Grupo Interdisciplinar Sist. C., Departamento de Matemáticas, Universidad Carlos III de Madrid, 28911-Leganés, Madrid, c/Butarque
关键词
D O I
10.1063/1.474298
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
This article, the first of a series of two, describes the formulation of Rosenfeld's fundamental measure theory for a mixture of parallel hard cubes, a model recently introduced to study the demixing transition for additive hard core potentials. Special emphasis is put on the good performance of the functional when reducing the dimensionality of the system, a necessary feature to give reasonable results in highly inhomogeneous situations. This property allows for an extremely simple formulation of the theory in arbitrary dimensions. In a subsequent article we will describe the properties of the mixture as they are predicted by the theory, in particular the demixing in presence of the freezing transition. (C) 1997 American Institute of Physics.
引用
收藏
页码:6379 / 6389
页数:11
相关论文
共 48 条
[21]   FREEZING OF SOFT SPHERES - A CRITICAL TEST FOR WEIGHTED-DENSITY-FUNCTIONAL THEORIES [J].
LAIRD, BB ;
KROLL, DM .
PHYSICAL REVIEW A, 1990, 42 (08) :4810-4819
[22]  
LEBOWITZ JL, 1964, PHYS REV A, V133, P895, DOI DOI 10.1103/PHYSREV.133.A895
[23]   NONPERTURBATIVE DENSITY-FUNCTIONAL THEORIES OF CLASSICAL NONUNIFORM SYSTEMS [J].
LUTSKO, JF ;
BAUS, M .
PHYSICAL REVIEW A, 1990, 41 (12) :6647-6661
[24]   CAN THE THERMODYNAMIC PROPERTIES OF A SOLID BE MAPPED ONTO THOSE OF A LIQUID [J].
LUTSKO, JF ;
BAUS, M .
PHYSICAL REVIEW LETTERS, 1990, 64 (07) :761-763
[25]   EQUILIBRIUM STATE OF A CLASSICAL FLUID OF HARD RODS IN AN EXTERNAL-FIELD [J].
PERCUS, JK .
JOURNAL OF STATISTICAL PHYSICS, 1976, 15 (06) :505-511
[26]   THE QUASI-ONE DIMENSIONAL HARD SQUARE GAS [J].
PERCUS, JK ;
ZHANG, MQ .
MOLECULAR PHYSICS, 1990, 69 (02) :347-355
[27]   FREE-ENERGY MODELS FOR NONUNIFORM CLASSICAL FLUIDS [J].
PERCUS, JK .
JOURNAL OF STATISTICAL PHYSICS, 1988, 52 (5-6) :1157-1178
[28]   EQUIVALENCE OF 2 FREE-ENERGY MODELS FOR THE INHOMOGENEOUS HARD-SPHERE FLUID [J].
PHAN, S ;
KIERLIK, E ;
ROSINBERG, ML ;
BILDSTEIN, B ;
KAHL, G .
PHYSICAL REVIEW E, 1993, 48 (01) :618-620
[29]   STATISTICAL MECHANICS OF RIGID SPHERES [J].
REISS, H ;
FRISCH, HL ;
LEBOWITZ, JL .
JOURNAL OF CHEMICAL PHYSICS, 1959, 31 (02) :369-380
[30]   PHASE-SEPARATION OF ASYMMETRIC BINARY HARD-SPHERE FLUIDS - SELF-CONSISTENT DENSITY-FUNCTIONAL THEORY [J].
ROSENFELD, Y .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (09) :2857-2864