Thermodynamic properties of pure hard sphere, spherocylinder and dumbell fluids

1979 ◽  
Vol 44 (12) ◽  
pp. 3555-3565 ◽  
Author(s):  
Ivo Nezbeda ◽  
Jan Pavlíček ◽  
Stanislav Labík
Keyword(s):  
Monte Carlo ◽  
Equation Of State ◽  
Thermodynamic Properties ◽  
Hard Sphere ◽  
Arbitrary Shape ◽  
Hard Spheres ◽  
Monte Carlo Data ◽  
Universal Equation

A universal equation of state for the fluid of hard bodies of an arbitrary shape is proposed. New Monte Carlo data of the hard sphere system are published and the existing pseudoexperimental data for hard spheres, spherocylindres and dumbells are critically reviewed.

Critical consolute point in hard-sphere binary mixtures: Effect of the value of the eighth and higher virial coefficients on its location

2010 ◽  
Vol 75 (3) ◽  
pp. 359-369 ◽  
Author(s):  
Mariano López De Haro ◽  
Anatol Malijevský ◽  
Stanislav Labík
Keyword(s):  
Equation Of State ◽  
Binary Mixtures ◽  
Hard Sphere ◽  
Hard Spheres ◽  
Virial Coefficients ◽  
Fluid Mixture ◽  
Binary Fluid ◽  
Virial Series ◽  
Consolute Point ◽  
Critical Constants

Various truncations for the virial series of a binary fluid mixture of additive hard spheres are used to analyze the location of the critical consolute point of this system for different size asymmetries. The effect of uncertainties in the values of the eighth virial coefficients on the resulting critical constants is assessed. It is also shown that a replacement of the exact virial coefficients in lieu of the corresponding coefficients in the virial expansion of the analytical Boublík–Mansoori–Carnahan–Starling–Leland equation of state, which still leads to an analytical equation of state, may lead to a critical consolute point in the system.

Monte Carlo and Perturbation Calculations for a Triangular Well Fluid

1974 ◽  
Vol 52 (1) ◽  
pp. 80-88 ◽  
Author(s):  
Damon N. Card ◽  
John Walkley
Keyword(s):  
Monte Carlo ◽  
Hard Spheres ◽  
Low Density ◽  
Monte Carlo Data ◽  
Density Region ◽  
Wide Range ◽  
Model Fluid ◽  
High Density Region ◽  
Superposition Approximation ◽  
Triangular Well Potential

Monte Carlo data have been generated for a simple model fluid consisting of hard spheres with an attractive triangular well potential. The ranges spanned by the temperature and density are as follows. [Formula: see text] and [Formula: see text]. The machine data have been compared to the modern perturbation theories of (i) Barker, Henderson, and Smith and (ii) Weeks, Chandler, and Andersen. Comparison with the machine data shows that the latter theory is successful in the high density region only, but over a wide range of temperature. The Barker–Henderson approach is best in the low density region but the use of the superposition approximation limits the utility of this theory at high densities.

Equations of state for fluids based on hard sphere repulsion

2015 ◽  
Vol 29 (13) ◽  
pp. 1550089 ◽  
Author(s):  
Minhui Shan ◽  
Jianxiang Tian
Keyword(s):  
Equation Of State ◽  
Thermodynamic Properties ◽  
Hard Sphere ◽  
Equations Of State ◽  
The Past ◽  
Complex Interactions ◽  
Structures And Properties ◽  
The One ◽  
Real Fluids

As is well-known, the structures and thermodynamic properties of fluids are determined by the complex interactions, i.e., the repulsive one and the attractive one, among particles. The simplest equation-of-state (EOS) model maybe the one of hard sphere repulsion plus or multiplying some attraction. Followed by the rapid promotion of the accuracy of hard sphere EOS in the past dozens of years, one question rises as whether more accurate hard sphere repulsion derives better prediction of the structures and properties of fluids with a special attraction. In this work, we used two repulsions with clearly different accuracy and some attractions to construct series equations of state (EOSs) for real fluids, and then we discussed the saturated properties at liquid–gas equilibrium. We found that the answer to the question aforementioned is not definitely standing.

Structure of chemically reacting particles near a hard wall from integral equations and computer simulations

1996 ◽  
Vol 74 (1-2) ◽  
pp. 65-76 ◽  
Author(s):  
A. Trokhymchuk ◽  
D. Henderson ◽  
S. Sokołowski
Keyword(s):  
Monte Carlo ◽  
Computer Simulations ◽  
Hard Spheres ◽  
Total Density ◽  
Hard Wall ◽  
Monte Carlo Data ◽  
Density Profiles ◽  
Interparticle Potential ◽  
Theoretical Predictions ◽  
Chemically Reacting

We performed Monte-Carlo computer simulations of a fluid of chemically reacting, or overlapping, hard spheres near a hard wall. The model of the interparticle potential is that introduced by Cummings and Stell. This investigation is directed to the determination of the structure of the fluid at the wall, and the orientation of the dimers in particular. In addition, we applied the singlet Percus–Yevick, hypernetted chain and Born–Green–Yvon equations to calculate the total density profiles of the particles. A comparison with the Monte-Carlo data indicates that the singlet Percus–Yevick theory is superior and leads to results that are in reasonable agreement with simulations for all the parameters investigated. We also calculated the average numbers of dimers formed in the bulk part of the system and the results are compared with different theoretical predictions.

Thermodynamic properties of conformal mixtures calculated from the hard-sphere equation of state

1973 ◽  
Vol 77 (18) ◽  
pp. 2212-2217 ◽  
Author(s):  
Aleksander Kreglewski ◽  
Randolph C. Wilhoit ◽  
Bruno J. Zwolinski
Keyword(s):  
Equation Of State ◽  
Thermodynamic Properties ◽  
Hard Sphere ◽  
Sphere Equation

EQUATION OF STATE AND FREEZING OF GMSA HARD SPHERES

2003 ◽  
Vol 17 (31n32) ◽  
pp. 6057-6065 ◽  
Author(s):  
M. MORADI ◽  
H. SHAHRI
Keyword(s):  
Equation Of State ◽  
Hard Sphere ◽  
Density Functional ◽  
Hard Spheres ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Direct Correlation Function ◽  
Generalized Mean ◽  
Simulation Results ◽  
Good Agreement

The modified-weighted-density-functional approximation (MWDA) proposed by Denton and Ashcroft, is applied to study the equation of sate and freezing of the hard spheres using the generalized mean spherical approximation (GMSA) direct correlation function (DCF). Because of the attractive tail in the DCF, the perturbation method similar to that introduced by Yoon and Kim is applied. The free energy, freezing parameters and the equation of state of the hard sphere FCC crystal are obtained. The results are compared with some other previous theories and Monte Carlo simulation. Our results are in good agreement with the simulation results.

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