Determination of the Lennard‐Jones Parameters from Second Virial Coefficients Tabulation of the Second Virial Coefficient

1942 ◽  
Vol 10 (7) ◽  
pp. 476-477 ◽  
Author(s):  
Walter H. Stockmayer ◽  
James A. Beattie
Keyword(s):  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Second Virial Coefficients ◽  
Lennard Jones

The Second Virial Coefficients of Some Cyclic Hydrocarbons

1959 ◽  
Vol 12 (3) ◽  
pp. 309 ◽  
Author(s):  
HG David ◽  
SD Hamann ◽  
RB Thomas
Keyword(s):  
Interaction Potential ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Theoretical Curve ◽  
Cyclic Hydrocarbons ◽  
Second Virial Coefficients ◽  
Temperature Range ◽  
Lennard Jones ◽  
Law Of Corresponding States

This paper reports some measurements of the second virial coefficient B of cyclopropane in the temperature range 300 to 400°K . It also gives some values of B for cyclohexane and benzene, derived from critical analyses of the published vapour densities and P-V-T properties of these gases between 300 and 650°K . In each case the results have been fitted to the relation B = α + β/T + γ/T2 + δ/T3 The following conclusions can be drawn : (i) The values of B for benzene and cyclohexane are consistent with the effects of pressure on the enthalpies and heat capacities of the gases. (ii) cycloHexane and benzene show large and almost equal deviations from the law of corresponding states for monatomic gases, but cyclopropane shows a much smaller deviation. (iii) It is impossible to fit the second virial coefficients of benzene and cyclohexane to the theoretical curve for a Lennard-Jones (12,6) gas. But they can be fitted to the curve for a (28,7) gas, and the associated force constants are physically reasonable. It appears that the interaction potential for cyclopropane molecules is intermediate between the (12,6) and (28,7) potentials.

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.

scholarly journals Applications of the second virial coefficient: protein crystallization and solubility

2014 ◽  
Vol 70 (5) ◽  
pp. 543-554 ◽  
Author(s):  
William W. Wilson ◽  
Lawrence J. DeLucas
Keyword(s):  
Membrane Proteins ◽  
Protein Crystallization ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Protein Crystal ◽  
Second Virial Coefficients ◽  
History Of ◽  
Technological Improvements ◽  
Diagnostic Indicator

This article begins by highlighting some of the ground-based studies emanating from NASA's Microgravity Protein Crystal Growth (PCG) program. This is followed by a more detailed discussion of the history of and the progress made in one of the NASA-funded PCG investigations involving the use of measured second virial coefficients (Bvalues) as a diagnostic indicator of solution conditions conducive to protein crystallization. A second application of measuredBvalues involves the determination of solution conditions that improve or maximize the solubility of aqueous and membrane proteins. These two important applications have led to several technological improvements that simplify the experimental expertise required, enable the measurement of membrane proteins and improve the diagnostic capability and measurement throughput.

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.

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