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 Bender Equation of State and Virial Coefficients

2000 ◽  
Vol 65 (9) ◽  
pp. 1464-1470 ◽  
Author(s):  
Anatol Malijevský ◽  
Tomáš Hujo
Keyword(s):  
Equation Of State ◽  
Virial Coefficient ◽  
Virial Coefficients ◽  
Low Density ◽  
Second Virial Coefficients ◽  
The Third ◽  
Temperature Dependences ◽  
Experimental Values

The second and third virial coefficients calculated from the Bender equation of state (BEOS) are tested against experimental virial coefficient data. It is shown that the temperature dependences of the second and third virial coefficients as predicted by the BEOS are sufficiently accurate. We conclude that experimental second virial coefficients should be used to determine independently five of twenty constants of the Bender equation. This would improve the performance of the equation in a region of low-density gas, and also suppress correlations among the BEOS constants, which is even more important. The third virial coefficients cannot be used for the same purpose because of large uncertainties in their experimental values.

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.

A modification of the Redlich-Kwong-Soave equation of state and the determination of its parameters on the basis of saturated vapour pressures and second virial coefficients of pure substances

1989 ◽  
Vol 54 (6) ◽  
pp. 1446-1463 ◽  
Author(s):  
Petr Voňka ◽  
Pavel Dittrich ◽  
Josef P. Novák
Keyword(s):  
Equation Of State ◽  
Virial Coefficients ◽  
Effective Algorithm ◽  
Liquid Equilibrium ◽  
Second Virial Coefficients ◽  
Saturated Vapour ◽  
Pure Substances ◽  
Better Than ◽  
Wagner Equation

The temperature dependence of parameter a = a(Tr) of the Redlich-Kwong-Soave equation of state was modified. To calculate the corresponding individual parameters, an effective algorithm applying the Newton method was proposed. The parameters were determined for 60 substances, and the new modification correlates saturated vapour pressures from the values of pr = 0.001 to pr = 1.0 with the accuracy which is usually better than 0.2% and is comparable with that attained in terms of the Wagner equation. The modification proposed is utilized above all when applying the equation of state to the calculation of vapour-liquid equilibrium.

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.

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.

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