Virial Coefficients and Intermolecular Potential for Small Nonspherical Molecules

1956 ◽  
Vol 11 (4) ◽  
pp. 362-366 ◽  
Author(s):  
Taro Kihara ◽  
Yukio Midzuno ◽  
Shobu Kaneko
Keyword(s):  
Virial Coefficients ◽  
Intermolecular Potential ◽  
Nonspherical Molecules

The virial coefficients of the carbon dioxide-ethylene system I. Pure gases

1964 ◽  
Vol 277 (1371) ◽  
pp. 448-467 ◽  
Keyword(s):  
Carbon Dioxide ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Direct Determination ◽  
Expansion Method ◽  
National Physical Laboratory ◽  
Intermolecular Potential ◽  
Gaseous Mixtures ◽  
Physical Laboratory ◽  
The Relationship

This paper describes the first part of an investigation of the thermodynamic properties of gases and gaseous mixtures undertaken a few years ago at the National Physical Laboratory, with the main object of providing data on the relationship between the properties of mixtures and those of the pure constituents. The virial coefficients of carbon dioxide and ethylene have been determined by the series-expansion method over the range —10 to 200 °C, and the representation of the results by several forms of intermolecular potential has been investigated. In the case of ethylene it appears that the second virial coefficient may be represented accurately in terms of a Lennard-Jones 6:12 potential, the parameters of which are determined. In the corresponding representation for carbon dioxide there is a small but systematic discrepancy and evidence is adduced that this may be rectified by the introduction of a quadrupole interaction term on the lines of the theory developed by Pople. The value of the quadrupole moment suggested by this calculation proves to be in fairly close agreement with a recent direct determination. Work on the virial coefficients of mixtures of the two gases will be described in a further paper.

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.

Erratum: “Virial Coefficients and Intermolecular Potential of Helium”

1956 ◽  
Vol 11 (4) ◽  
pp. 366-366
Author(s):  
Taro Kihara ◽  
Yukio Midzuno ◽  
Toshio Shizume
Keyword(s):  
Virial Coefficients ◽  
Intermolecular Potential

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%.

Virial Coefficients and Intermolecular Potential of Helium

1955 ◽  
Vol 10 (4) ◽  
pp. 249-255 ◽  
Author(s):  
Taro Kihara ◽  
Yukio Midzuno ◽  
Toshio Shizume
Keyword(s):  
Virial Coefficients ◽  
Intermolecular Potential

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.

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