Cluster integrals and virial coefficients for realistic molecular models
نویسندگان
چکیده
منابع مشابه
Higher-order virial coefficients of water models.
We use the Mayer sampling method, with both direct and overlap sampling, to calculate and compare classical virial coefficients up to B6 for various water models (SPC, SPC/E, MSPC/E, TIP3P, and TIP4P). The precision of the computed values ranges from 0.1% for B2 to an average of 25% for B6. When expressed in a form scaled by the critical properties, the values of the coefficients for SPC water ...
متن کاملSecond 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...
متن کاملSecond 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...
متن کاملMolecular-Based Virial Coefficients of CO2-H2O Mixtures
We report second and third virial coefficients for the system CO2-H2O, calculated via cluster integrals using quantitative molecular models taken from the literature. Considered models include (1) fits to highly accurate ab initio calculations of the potential energy surfaces, and (2) semi-empirical Gaussian Charge Polarizable Models (GCPM). Three-body effects are found to be essential for obta...
متن کاملAn Improved Correlation for Second Virial Coefficients of Pure Fluids
In the present work, a modified correlation is presented for the second virial coefficients of both polar and nonpolar fluids based on the corresponding states principle. The second virial coefficients of gaseous polar and non-polar compounds were calculated and compared with experimental data and with other correlations. Comparisons with the existing correlations show that the present work is ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review E
سال: 2020
ISSN: 2470-0045,2470-0053
DOI: 10.1103/physreve.101.051301