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.

Measurement of the temperature variation of virial coefficients. II. The second virial coefficients of benzene

1966 ◽  
Vol 19 (8) ◽  
pp. 1331 ◽  
Author(s):  
GA Bottomley ◽  
TH Spurling
Keyword(s):  
Potential Energy ◽  
Temperature Variation ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Intermolecular Potential ◽  
Energy Functions ◽  
Second Virial Coefficients ◽  
Potential Energy Functions ◽  
Direct Measurements

New measurements of the temperature variation of the second virial coefficient of benzene from 35� to 184� are reported, combined with selected direct measurements up to 33j0, and used to evaluate the parameters for various intermolecular potential energy functions.

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.

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.

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%.

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.

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