Thermal conductivity and bulk viscosity coefficients are studied in the state-to-state approximation to assess the importance of accounting for rovibrational coupling and increasing diameters of vibrationally excited molecules. Transport coefficients are computed in binary mixtures for a wide temperature range, and compared to those obtained for the rigid rotator model. It is shown that accounting for rovibrational coupling leads to a twofold decrease in the bulk viscosity coefficient and a 5–7% decrease in the thermal conductivity coefficient; accounting for variable diameters has no effect on the bulk viscosity, but leads to a larger decrease in the thermal conductivity.

Original languageEnglish
Pages (from-to)161-166
Number of pages6
JournalChemical Physics Letters
Volume686
DOIs
StatePublished - 2017

    Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

    Research areas

  • Bulk viscosity, State-specific, Thermal conductivity

ID: 9310244