Contributions of Nonspherical Interactions to the Second Virial Coefficients of H2 and HD Gases

1971 ◽  
Vol 49 (20) ◽  
pp. 2547-2551 ◽  
Author(s):  
Asit B. Rakshit ◽  
Sucheta Chowdhury
Keyword(s):  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Quantum Effects ◽  
Quantum Corrections ◽  
Second Virial Coefficients

The second virial coefficient B(T) of H2 and HD gases, including the quantum corrections, have been evaluated by considering spherical as well as the different nonspherical interactions arising mainly from the permanent and induced electric moments of the molecules. The calculations are valid at intermediate temperatures where the quantum effects are comparatively small. For H2 the present results have been compared with the earlier ones of Wang Chang.

The second virial coefficients of mixed polar vapours

1959 ◽  
Vol 249 (1258) ◽  
pp. 414-426 ◽  
Keyword(s):  
Methyl Acetate ◽  
Virial Coefficient ◽  
Methyl Formate ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Ethyl Formate ◽  
Carbonyl Oxygen ◽  
Second Virial Coefficients ◽  
Theoretical Significance ◽  
Boyle’S Law

The second virial coefficients of binary mixtures of chloroform with methyl formate, n -propyl formate, methyl acetate, ethyl acetate and diethylamine have been measured in a ‘Boyle’s law apparatus’ at temperatures between 50 and 95 °C. The measured values are consistently higher than predicted by the theory of corresponding states, and a quantitative interpretation is proposed, based on the hypothesis that the esters and amine are partially dimerized and are involved in association with the chloroform by hydrogen bonding. A linear relation is shown to exist between the heats and entropies of association for the various mixtures, and the theoretical significance of this is discussed. There is some evidence that hydrogen bonds are formed through the alkoxyl oxygen by formate esters and through the carbonyl oxygen by acetate esters. The paper includes data on the second virial coefficient for the pure esters and for ethyl formate and methyl propionate.

Parameters of the Bender Equation of State for Chloro Derivatives of Methane and Chlorobenzene

2001 ◽  
Vol 66 (6) ◽  
pp. 833-854 ◽  
Author(s):  
Ivan Cibulka ◽  
Lubomír Hnědkovský ◽  
Květoslav Růžička
Keyword(s):  
Experimental Data ◽  
Equation Of State ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Liquid Equilibrium ◽  
Second Virial Coefficients ◽  
Equilibrium Data ◽  
State Behaviour ◽  
Derivatives Of

Values of adjustable parameters of the Bender equation of state evaluated for chloromethane, dichloromethane, trichloromethane, tetrachloromethane, and chlorobenzene from published experimental data are presented. Experimental data employed in the evaluation included the data on state behaviour (p-ρ-T) of fluid phases, vapour-liquid equilibrium data (saturated vapour pressures and orthobaric densities), second virial coefficients, and the coordinates of the gas-liquid critical point. The description of second virial coefficient by the equation of state is examined.

The second virial coefficients of mixed organic vapours

1952 ◽  
Vol 210 (1103) ◽  
pp. 557-564 ◽  
Keyword(s):  
Hydrogen Bonding ◽  
Binary Mixtures ◽  
Diethyl Ether ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Corresponding States ◽  
Linear Variation ◽  
Second Virial Coefficients

The second virial coefficients of some binary mixtures of organic vapours have been measured at temperatures between 50 and 120° C. Mixtures of n -hexane with chloroform and of n -hexane with diethyl ether show a linear variation of second virial coefficient with composition. This is shown to be in accordance with prediction from the principle of corresponding states. Mixtures of chloroform with diethyl ether show a linear variation at 120° C, but pronounced curvature at lower temperatures. This is interpreted quantitatively as being due to association by hydrogen bonding with an energy of 6020 cal/mole.

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.

scholarly journals Drug Design Outlook by Calculation of Second Virial Coefficient as a Nano Study

2017 ◽  
Vol 56 (2) ◽  
Author(s):  
M. Monajjemi ◽  
F. Naderi ◽  
F. Mollaamin ◽  
M. Khaleghian
Keyword(s):  
Potential Energy ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Energy Curve ◽  
Basis Set Superposition Error ◽  
Second Virial Coefficients ◽  
Calculated Potential Energy

Intermolecular potential energy surface for an interaction of drug with Na has been examined using HF level of theory with 6-31G* basis set. The name of drug is meso-tetrakis (p-sulphonatophenyl) porphyrin (here after abbreviated to TSPP) . The numbers of Na<sup>+</sup> have a significant effect on the calculated potential energy curve (including position, depth, and width of the potential well). Counterpoise (CP) correction has been used to show the extent of the basis set superposition error (BSSE) on the potential energy curves obtained for TSPPNa. The second virial coefficients are calculated by these data.

Parameters of the Morse Potential from Second Virial Coefficients of Gases

1987 ◽  
Vol 42 (5) ◽  
pp. 447-450 ◽  
Author(s):  
Akira Matsumoto
Keyword(s):  
Temperature Dependence ◽  
Morse Potential ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Polyatomic Molecules ◽  
Inert Gases ◽  
Second Virial Coefficients ◽  
Analytic Expression

An analytic expression for the second virial coefficient in case of the Morse potential is derived. The parameters of the Morse potential are determined for eighteen species comprising inert gases, diatomic and polyatomic molecules, and mixtures of gases using experimental second virial coefficients. The calculated second virial coefficients based on the obtained Morse potential agree well with the empirical second virial coefficients and their temperature dependence.

scholarly journals Predicting second virial coefficients of organic and inorganic compounds using Gaussian process regression

2021 ◽  
Vol 23 (4) ◽  
pp. 2891-2898
Author(s):  
Miruna T. Cretu ◽  
Jesús Pérez-Ríos
Keyword(s):  
Gaussian Process ◽  
Virial Coefficient ◽  
Inorganic Compounds ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Gaussian Process Regression ◽  
Temperature Dependent ◽  
Second Virial Coefficients ◽  
Molecular Features

Intuitive and accessible molecular features are used to predict the temperature-dependent second virial coefficient of organic and inorganic compounds with Gaussian process regression.

scholarly journals The low-temperature properties of gaseous helium

1938 ◽  
Vol 168 (934) ◽  
pp. 378-389 ◽  
Keyword(s):  
Relative Motion ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Quantum Effects ◽  
Second Virial Coefficients ◽  
Helium Atoms ◽  
Classical Statistics ◽  
Symmetry Properties ◽  
Classical Analogue ◽  
Bose Einstein

Helium is unique in that it persists as a monatomic gas down to tempera­tures so low that quantum effects become important. These effects arise in two more or less distinct ways. Quantum mechanics must be used in dealing with the relative motion of the gas atoms, leading to modification of the classical formulae even it the Boltzmann statistics are employed in describing the behaviour of the atomic assembly. It is further necessarv, however, to allow for the symmetry properties of the atoms by making use of the Bose-Einstein instead of the classical statistics. Usually the quantiza­tion of the relative motion introduces the more important deviations from classioal theory, but it is of interest to examine also whether it is possible to show, by comparison with experiment, that the Bose-Einstein statistics are the correct ones to use in dealing with helium atoms. In this paper we take account of both these quantum effects in determining theoretical values for the viscosity and second virial coefficients of helium, in the temperature range 0-25°K. Experimental values of these coefficients have been obtained at a number of temperatures in this range; comparison of observed and calculated values then leads to interesting conclusions concerning the inter­action of helium atoms, the validity of the quantum theory at these low temperatures and the correct statistics to apply. At the same time results are obtained for the total collision area of helium atoms capable of experi­mental tests by molecular ray methods. The classical limit of the viscosity formula has been discussed by Massey and Mohr (1933) and by Uhlenbeck and Uehling (1933), and of that for the second virial coefficient by Uhlenbeck and Leth (1936). No classical analogue of the total cross-section exists (Massey and Mohr 1933). In an accompanying paper by one of us (R. A. B.) the classical theory of the equation of state of helium and also of neon and argon is discussed and the conclusions drawn therefrom used to supplement those of this paper in providing information as to the form of the interaction of helium atoms. A complete knowledge of this interaction may be important for a discussion of the remarkable properties of liquid helium.

A new method of measuring second virial coefficients of condensible vapours

1978 ◽  
Vol 31 (2) ◽  
pp. 231 ◽  
Author(s):  
CM Couldwell ◽  
SP O'Neill ◽  
MV Pandya ◽  
AG Williamson
Keyword(s):  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
New Method ◽  
Pressure Measurements ◽  
Second Virial Coefficients

A new method for determining second virial coefficients of condensible vapours is described which eliminates contact between the vapour and mercury, and avoids the necessity for accurate volume calibrations, and which depends on pressure measurements only. The method has been tested with n-hexane and the results obtained suggest that the technique is capable of detecting and eliminating effects due to the contribution of third virial coefficients. New data for the second virial coefficient are reported.

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