Perturbation version of the Percus–Yevick equation: the square-well potential

1978 ◽  
Vol 56 (6) ◽  
pp. 721-726 ◽  
Author(s):  
R. V. Gopala Rao ◽  
R. N. Joarder
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Correlation Function ◽  
Hard Sphere ◽  
Direct Correlation Function ◽  
Static Structure ◽  
Structure Factors ◽  
Perturbation Potential ◽  
Square Well ◽  
Molecular Dynamics Results

A perturbation treatment of the direct correlation function for the attractive forces in a fluid with the hard sphere reference system is given and the static structure factors are calculated in the framework of a square-well potential. The compressibility equation of state obtained analytically predicts the pressure very well for a relatively small perturbation potential. All these calculations are compared with Monte Carlo and molecular dynamics results of other workers for this system.

Collective dynamical properties of molten salts: molecular dynamics calculations on sodium chloride

1977 ◽  
Vol 357 (1688) ◽  
pp. 37-57 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Memory Function ◽  
Basic Structure ◽  
Quantitative Agreement ◽  
Small Time ◽  
Static Structure ◽  
Memory Functions ◽  
Structure Factors ◽  
Molecular Dynamics Calculations ◽  
Molecular Dynamics Results

We present the results of molecular dynamics calculations on a system simulating molten NaCl at a temperature of 1090 K. Attention has been focused on the study of the collective modes, as described by the auto-correlation functions of the longitudinal and transverse components of the currents of mass and charge. Explicit expressions are given for the coefficients in the small-time Taylor development of the autocorrelation functions and these, together with data on the static structure factors, are used in analysing the current fluctuations and their spectra in terms of memory functions. The memory function has the same basic structure in all cases, consisting of a short-lived initial decay and a long-lived quasi-exponential tail. Inclusion of the tail is essential in order to achieve quantitative agreement with the measured spectra, particularly at small wavenumbers. To that extent our results are consistent with calculations on simpler systems, suggesting that the dynamical events which contribute to the tail in the memory functions are a feature characteristic of liquids in general. The relation to neutron-scattering experiments is also discussed. It is shown, in particular, that a propagating charge density fluctuation of the type seen in the molecular dynamics results is likely to be undetectable in a neutron experiment, except in particularly favourable circumstances.

The Specific Heat of Liquid Metals

1991 ◽  
Vol 46 (5) ◽  
pp. 416-418
Author(s):  
K. N. Khanna ◽  
Abdul Quayoum
Keyword(s):  
Correlation Function ◽  
Specific Heat ◽  
Reference System ◽  
Hard Sphere ◽  
Random Phase Approximation ◽  
Liquid Metals ◽  
Random Phase ◽  
Direct Correlation Function ◽  
Phase Approximation ◽  
Semi Empirical

AbstractThe specific heat of liquid metals is calculated using a fluid of Percus-Yevick plus tail as a reference system together with the Cumming potential in a random-phase approximation. It is shown that the improved semi-empirical hard sphere direct correlation function proposed by Colot et al. leads to a drastic improvement of Cp values over the HS model

Solvation force in a hard-sphere fluid

1999 ◽  
Vol 77 (8) ◽  
pp. 585-590 ◽  
Author(s):  
M Moradi ◽  
M Kavosh Tehrani
Keyword(s):  
Correlation Function ◽  
Hard Sphere ◽  
Hard Core ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Direct Correlation Function ◽  
Functional Theory ◽  
Hard Sphere Fluid ◽  
Generalized Mean ◽  
Simulation Results

The solvation force in a hard-sphere fluid is obtained by the denisty functional theory proposed by Rickayzen and Augousti. The direct correlation function (DCF) with the tail introduced by Tang and Lu is used. This DCF (hereafter TL DCF ) is postulated to hold the Yukawa form outside the hard core; and the generalized mean spherical approximation (GMSA) approach has been applied. The results are compared with those obtained by using the Percus-Yevick (PY) DCF. These results are also compared with those of Monte Carlo simulations. At low densities and fairly high densities the results are in agreement. But at high densities there is more oscillation in the solvation force obtained by using TL DCF in comparison with the PY DCF. There are no simulation results at high densities to be compared with these results.PACS No. 61.20

The direct correlation function in hard sphere fluids

1987 ◽  
Vol 87 (4) ◽  
pp. 2263-2270 ◽  
Author(s):  
R. D. Groot ◽  
J. P. van der Eerden ◽  
N. M. Faber
Keyword(s):  
Correlation Function ◽  
Hard Sphere ◽  
Direct Correlation Function

Direct correlation function: Hard sphere fluid

1975 ◽  
Vol 63 (2) ◽  
pp. 601-607 ◽  
Author(s):  
Douglas Henderson ◽  
E. W. Grundke
Keyword(s):  
Correlation Function ◽  
Hard Sphere ◽  
Direct Correlation Function ◽  
Hard Sphere Fluid
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