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.
机构:
Tecnol Nacl Mexico, Inst Tecnol Leon, Leon 37290, Guanajuato, MexicoTecnol Nacl Mexico, Inst Tecnol Leon, Leon 37290, Guanajuato, Mexico
Nicasio-Collazo, Luz Adriana
Ramirez-Medina, Carlos Alberto
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机构:
Forschungszentrum Julich, Inst Biol Informat Proc, D-52425 Julich, GermanyTecnol Nacl Mexico, Inst Tecnol Leon, Leon 37290, Guanajuato, Mexico
Ramirez-Medina, Carlos Alberto
Torres-Carbajal, Alexis
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h-index: 0
机构:
Univ Nacl Autonoma Mexico, Inst Fis, Apdo Postal 20-364, Ciudad De Mexico, MexicoTecnol Nacl Mexico, Inst Tecnol Leon, Leon 37290, Guanajuato, Mexico