estimating the second virial coefficients of some real gas mixtures and related thermodynamic views
Authors
abstract
using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considered molecules were evaluated and the results wereinterpreted according to the lennard – jones equation. in addition, the second virial coefficientof each pair gas was calculated upon the appropriate equations of statistical thermodynamics.the resultant coefficients were almost comparable with those are available in the literature.
similar resources
Estimating the second virial coefficients of some real gas mixtures and related thermodynamic views
Using the Gaussian 2003 software and MP2 /6 – 311+ G method for the C2H4 : O2, CO:Cl2 andCO2:CO2 pairs and MP2/6-311++G** method for the CO2:H2O pair and B3lyp/6-31G methodfor the O2:O2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(C2H4:O2, CO:Cl2, CO2:H2O, O2:O2 and CO2:CO2 pairs) as a function of thedistances between the centers of two considere...
full textEstimation of second virial coefficients for rare gases in thermodynamic views
Using the Gaussian 2003 software and MP2/ 6–311 ++ G** method for He: He, Ne:Ne andMP2/6-31G method for Ar: Ar, Kr: Kr and HF/STO-3G method for Xe: Xe, the optimizedinteraction energies between two like atoms of rare gases (He, Ne, Ar, Kr and Xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the Lennard – Jo...
full textestimation of second virial coefficients for rare gases in thermodynamic views
using the gaussian 2003 software and mp2/ 6–311 ++ g** method for he: he, ne:ne andmp2/6-31g method for ar: ar, kr: kr and hf/sto-3g method for xe: xe, the optimizedinteraction energies between two like atoms of rare gases (he, ne, ar, kr and xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the lennard – jo...
full textVirial coefficients of Lennard-Jones mixtures.
We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones (LJ) mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T=0.6 to T=10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures ...
full textSecond Virial Coefficients for Nonspherical Molecules and Their Experimental Measurements
The virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. The intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. In this study, the second virial coefficients have been calculated for N2...
full textSecond and Third Virial Coefficients for Hydrogen
Second and t hird vi rial coeffi cie nts for para hydroge n ha ve been derived fr om closelv spaced PVT data from 24 t o 100 OK . They are in good agreemen t at J 00 oK wi t h publis hed data for normal hydrogen . An aly t ical represe nta t io ns of t he co mbined data fr om. a bout 20 t o 423 OK are presented whi ch may be usefu l in co mpu tat io n of t hermody na mi c fun ctio ns of the gas...
full textMy Resources
Save resource for easier access later
Journal title:
journal of physical & theoretical chemistryISSN
volume 10
issue 3 2013
Hosted on Doprax cloud platform doprax.com
copyright © 2015-2023