Fluids of Hard Nonspherical Molecules. II. Monte Carlo Data and Equation of State

2008 ◽  
Vol 73 (4) ◽  
pp. 459-480 ◽  
Author(s):  
Pavel Morávek ◽  
Jiří Kolafa ◽  
Magda Francová
Keyword(s):  
Monte Carlo ◽  
Equations Of State ◽  
Full Range ◽  
Finite Size ◽  
Virial Coefficients ◽  
Compressibility Factor ◽  
Width Ratio ◽  
Monte Carlo Data ◽  
Finite Size Corrections ◽  
Reduced Pressures

New accurate data on the compressibility factor of the hard homonuclear diatomics with a full range of elongations and the hard prolate spherocylinders with length-to-width ratio as high as 9 are presented. The data were obtained by Monte Carlo NpT simulations with finite-size corrections in the range of reduced pressures βp* = 0.5-7.0. New equations of state based on simultaneous correlation of the data with the virial coefficients up to the ninth are presented.

Simple analytic equations of state for Sutherland fluids and square-well fluids

2005 ◽  
Vol 83 (1) ◽  
pp. 55-66 ◽  
Author(s):  
Sun Jiuxun
Keyword(s):  
Monte Carlo ◽  
Equations Of State ◽  
Hard Spheres ◽  
Coordination Shell ◽  
Numerical Results ◽  
Monte Carlo Data ◽  
Simulation Data ◽  
Base Functions ◽  
Square Well ◽  
Good Agreement

A simple analytic expression satisfying the limitation condition at low density for the radial distribution function of hard spheres is developed in terms of a polynomial expansion of nonlinear base functions and the Carnahan–Starling equation of state. The simplicity and precision for the expression is superior to the well-known Percus–Yevick expression. The coefficients contained in the expression were determined by fitting the Monte-Carlo data for the first coordination shell, and by fitting both the Monte-Carlo data and the numerical results of the Percus–Yevick expression for the second coordination shell. The expression has been applied to develop analytic equations of state for Sutherland fluids and square-well fluids. The numerical results are in good agreement with computer-simulation data. PACS Nos.: 61.20.Gy, 64.10.+h, 05.70.Ce

INVESTIGATION OF THE PERTURBED VIRIAL EQUATIONS WITH ARBITRARY TEMPERATURE-DEPENDENT SECOND AND THIRD VIRIAL COEFFICIENTS

2011 ◽  
Vol 25 (19) ◽  
pp. 2593-2600 ◽  
Author(s):  
JIANXIANG TIAN
Keyword(s):  
Virial Coefficient ◽  
Equations Of State ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Compressibility Factor ◽  
Critical Properties ◽  
Temperature Dependent ◽  
Packing Factor ◽  
Third Virial Coefficient ◽  
Real Fluids

In this paper, the perturbed virial equations of state with temperature-dependent virial coefficients are constructed using the Carnahan–Starling (CS) hard sphere equation as reference. Considering the second virial coefficient, some critical properties are interaction-independent and the critical packing factor is in the range of that of real fluids. But the critical compressibility factor and the liquid–vapor equilibrium properties disagree with experiments. When both the second and the third virial coefficient are considered, the critical properties are interaction-dependent but are out of the range of experimental results of real fluids. As a conclusion, the fourth virial coefficients are required for further consideration.

Phenomenological renormalisation of Monte Carlo data

1982 ◽  
Vol 15 (11) ◽  
pp. L617-L623 ◽  
Author(s):  
M N Barber ◽  
W Selke
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Data
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