Calculation of second virial coefficients for nitrogen and carbon monoxide

1980 ◽  
Vol 58 (6) ◽  
pp. 820-827 ◽  
Author(s):  
M. D. Whitmore ◽  
D. A. Goodings
Keyword(s):  
Carbon Monoxide ◽  
Good Accuracy ◽  
Power Series Expansion ◽  
Virial Coefficients ◽  
Coulomb Repulsion ◽  
Intermolecular Potential ◽  
Potential Models ◽  
Second Virial Coefficients ◽  
Gaussian Integration ◽  
Anisotropic Part

The classical second virial coefficients B(T) for nitrogen and carbon monoxide have been calculated exactly as a function of temperature for three different realistic models of the intermolecular potential. The potential models, due to Kohin, Raich and Mills, and Raich and Gillis, differ mainly, but not solely, in the way in which they represent the short-range Coulomb repulsion between molecules. As this interaction depends on the molecules' shapes, it is highly anisotropic. To ensure good accuracy in the results for B(T) the angular and radial integrals were performed by suitable Gaussian integration methods.The contributions to B(T) of various anisotropic terms are considered, and a power series expansion in terms of the anisotropic part of the potential discussed. The calculated results are compared with experiments, and some general conclusions drawn.

MODELING THERMOPHYSICAL PROPERTIES OF NOBLE GAS INVOLVED MIXTURES

2011 ◽  
Vol 08 (01) ◽  
pp. 19-39 ◽  
Author(s):  
MOHAMMAD MEHDI PAPARI ◽  
JALIL MOGHADASI ◽  
SOUDABEH NIKMANESH ◽  
ELHAM HOSSEINI ◽  
ALI BOUSHEHRI
Keyword(s):  
Thermal Conductivity ◽  
Potential Energy ◽  
Thermophysical Properties ◽  
Noble Gas ◽  
Pair Potential ◽  
Virial Coefficients ◽  
Model Potential ◽  
Intermolecular Potential ◽  
Inversion Method ◽  
Second Virial Coefficients

The present work involves in determining isotropic and effective pair potential energy of binary gas mixtures of Kr–Xe , Kr–C2H6 , Xe–C2H6 , Kr–C3H8 , and Xe–C3H8 from thermophysical properties consisting of viscosity and second virial coefficients through inversion method. Typically, the calculated intermolecular potential energy of Kr–Xe system has compared with HFD model potential reported in literature. A desirable harmony between our model potential and HFD model has been obtained. In order to assess the potential energies obtained, transport properties including viscosity, diffusion, thermal diffusion factor, and thermal conductivity of aforementioned mixtures were predicted using the calculated models potential. The deviation percentage of the calculated viscosity and thermal conductivity of above-mentioned mixtures from the literature values are, respectively, within ±2%, ±3%.

On the determination of intermolecular energies by inductive analysis

1942 ◽  
Vol 38 (2) ◽  
pp. 224-230
Author(s):  
William J. C. Orr
Keyword(s):  
Virial Coefficients ◽  
Intermolecular Potential ◽  
Rare Gases ◽  
Second Virial Coefficients ◽  
Classical Expression ◽  
The Individual ◽  
Image Position ◽  
Range Of Values ◽  
Inductive Analysis

For a direct comparison of the individual attractive and repulsive terms of an intermolecular potential determined by the inductive analysis of themodynamic data with the same terms calculated by quantal methods it is desirable to carry out the analyses, in the first approximation, with an intermolecular potential of the form ø(R) = Pe−aR − A1/R6 − A2/R8. For mathematical convenience, in place of the above expression, two potential functions,andare considered, the first being taken to be adequate in the range of values of R between 0 and R0 (the minimum of the potential function) and the second, in the range from R0 to ∞. By dividing the problem in this way it is possible to find substitutions which permit the integration of the classical expression for the second virial coefficients (and other appropriate thermodynamic data) directly in terms of fairly simple series in | ψ0 |, R0, a and r. Finally it is pointed out that for such simple atoms or molecules as the rare gases, oxygen, nitrogen and methane r may be taken as 0·15 throughout, which considerably simplifies the application of the method to the experimental data.

The statistical mechanics of assemblies of axially symmetric molecules - II. Second virial coefficients

1954 ◽  
Vol 221 (1147) ◽  
pp. 508-516 ◽  
Keyword(s):  
Carbon Dioxide ◽  
General Theory ◽  
Force Field ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Intermolecular Potential ◽  
Crystal Data ◽  
Axially Symmetric ◽  
Second Virial Coefficients

A general theory of the second virial coefficient of axially symmetric molecules is developed, the directional part of the intermolecular field being treated as a perturbationon the central-force part. The method is applicable to any type of intermolecular potential, particular models of directional interaction being obtained by suitable choices of parameters. Simple expressions are given for the second virial coefficient due to several types of directional force. The theory is illustrated by some calculations on the force field of carbon dioxide and its relation to the second virial coefficient and crystal data. These indicate that there is strong quadrupole interaction between carbon dioxide molecules.

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