Previously we have determined the dilute mixture transport properties of slightly polar fluorocarbons using the inverted intermolecular potential energies(Ind. Eng. Chem. Res. 45(2006) 9211–9223). In the present pape...Previously we have determined the dilute mixture transport properties of slightly polar fluorocarbons using the inverted intermolecular potential energies(Ind. Eng. Chem. Res. 45(2006) 9211–9223). In the present paper, the corresponding states correlations for reduced viscosity collision integrals were employed to obtain effective unlike interaction potential models for dilute binary mixtures of highly polar molecule ammonia with noble gases.The inverted potentials were fitted to the Morse–Spline–van der Waals(MSV), model potential. The method of least-squares fitting was then applied to identify best consistence force parameters for each ammonia-noble gas mixture, taking advantage of experimental viscosities, diffusion coefficients and thermal conductivities.The proposed potential models were compared with those obtained from other sources, in order to assess the extent of their validity.The potentials were later employed to calculate transport properties of the studied mixtures. Then, results were compared with those reported in the literature, which led to the acceptable agreement.展开更多
We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po- tential energy surface was transformed from our latest ab initio three-dimensional potential of Ar-H232S. The rotational ener...We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po- tential energy surface was transformed from our latest ab initio three-dimensional potential of Ar-H232S. The rotational energy levels and wavefunctions of the complex were calcu- lated by using the radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm. The calculated rotational transition frequencies and structural parameters were found to be in good agreement with the available experimental values.展开更多
文摘Previously we have determined the dilute mixture transport properties of slightly polar fluorocarbons using the inverted intermolecular potential energies(Ind. Eng. Chem. Res. 45(2006) 9211–9223). In the present paper, the corresponding states correlations for reduced viscosity collision integrals were employed to obtain effective unlike interaction potential models for dilute binary mixtures of highly polar molecule ammonia with noble gases.The inverted potentials were fitted to the Morse–Spline–van der Waals(MSV), model potential. The method of least-squares fitting was then applied to identify best consistence force parameters for each ammonia-noble gas mixture, taking advantage of experimental viscosities, diffusion coefficients and thermal conductivities.The proposed potential models were compared with those obtained from other sources, in order to assess the extent of their validity.The potentials were later employed to calculate transport properties of the studied mixtures. Then, results were compared with those reported in the literature, which led to the acceptable agreement.
文摘We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po- tential energy surface was transformed from our latest ab initio three-dimensional potential of Ar-H232S. The rotational energy levels and wavefunctions of the complex were calcu- lated by using the radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm. The calculated rotational transition frequencies and structural parameters were found to be in good agreement with the available experimental values.
