Analytical Evaluation of Second Virial Coefficient Using Sutherland Potential and Its Application to Real Gases
نویسندگان
چکیده
منابع مشابه
Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases
To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...
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An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...
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theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of ch4 and h2co gases
to get a mole of a gas, it is necessary to calculate the intermolecular interaction. theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. the intermolecular potential energy surface in the mixtures of ch4-h2cogases from ab initio calculations has been explored. in ab initio calculations the basis setsuperposition error (...
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HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...
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ژورنال
عنوان ژورنال: Afyon Kocatepe University Journal of Sciences and Engineering
سال: 2018
ISSN: 2147-5296,2149-3367
DOI: 10.5578/fmbd.66856