A study of the pair and triplet structures of the quantum hard-sphere Yukawa fluid

被引:11
|
作者
Sese, Luis M. [1 ]
机构
[1] Univ Nacl Educ Distancia, Dept Ciencias & Tecn Fisicoquim, Fac Ciencias, E-28040 Madrid, Spain
来源
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 07期
关键词
compressibility; liquid theory; Monte Carlo methods; statistical mechanics; STATIC STRUCTURE FACTOR; EQUATION-OF-STATE; INTEGRAL MONTE-CARLO; CLASSICAL STATISTICAL-MECHANICS; RADIAL-DISTRIBUTION FUNCTION; PATH CENTROID DENSITY; MOLECULAR-DYNAMICS; FREE-ENERGY; PHASE-TRANSITION; BOSE-EINSTEIN;
D O I
10.1063/1.3077126
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
The pair and triplet structures of the quantum hard-sphere Yukawa fluid, evaluated for equilateral and isosceles correlations in both the r and the k spaces for a range of conditions and with a particular focus on a region where the onset of increasing number fluctuations takes place (for densities 0.4 <=rho(*)(N)<= 0.5, along the isotherm lambda(*)(B)=0.6), are computed via path-integral Monte Carlo simulations in the canonical ensemble and an appropriate Ornstein-Zernike framework. For a given type of correlation (instantaneous, continuous linear response, and centroids), the structural results in r space display how the correlation functions approach each other with decreasing densities as a result of the increasing fluctuations. An attempt at obtaining improved isothermal compressibilities by using a simplified grand-canonical correction to the canonical pair radial functions is also discussed in detail. The results for triplets in k space are based on triplet direct correlation function calculations and are restricted to the higher-density region of the interval studied. Complementary results report an assessment of the performances of the Kirkwood superposition and the Jackson-Feenberg convolution. Comparisons with results also obtained in this work for the bare quantum and the classical hard-sphere fluids are made, allowing one to draw conclusions on the interplay between the inclusion of Yukawa attractions and the quantum diffraction effects in hard-sphere fluids.
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页数:13
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