Prediction of global warming potentials through computational chemistry - Testing robustness of methodology through experimental comparisons

Paul Blowers, Kyle Marr, Kyle Hollingshead, David Hubler, Ben LaFountain

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Kinetic estimation procedures were improved because a cancellation of errors in the original CH2F2 work that led to accurate kinetic estimates. Variational transition state theory was used as opposed to the original transition state theory. In the original work, the Wigner tunneling correction was used, but this tended to underestimate tunneling corrections due to the use of B3LYP/6-31g* calculations and the limitations of the model. To correct this, higher level calculations were performed at the CCSD and MP4SDQ levels for use with the small curvature tunneling approach. The lowest real vibrational mode along the reaction coordinate was a hindered rotor so this was corrected. The commonly used structural factor was more rigorously assessed with the approach of Truhlar et al. The addition of the four kinetic improvements led to more robust and accurate prediction of rate constants for a host of other chemicals, including CH4, CH3, CHF3, CH3F3, and CH2FCF3. We find good agreement for all kinetic based parameters for these species compared to experimental values. Radiative forcing estimates were also in good agreement with available experimental results. A larger database of chemicals were obtained where the methodology of accurately predicting global warming potentials were completely modified from theory. This is an abstract of a paper presented at the 2006 AIChE National Meeting (San Francisco, CA 11/12-17/2006).

Original languageEnglish (US)
Title of host publication2006 AIChE Annual Meeting
StatePublished - 2006
Event2006 AIChE Annual Meeting - San Francisco, CA, United States
Duration: Nov 12 2006Nov 17 2006

Publication series

NameAIChE Annual Meeting, Conference Proceedings

Other

Other2006 AIChE Annual Meeting
CountryUnited States
CitySan Francisco, CA
Period11/12/0611/17/06

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Bioengineering
  • Safety, Risk, Reliability and Quality

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  • Cite this

    Blowers, P., Marr, K., Hollingshead, K., Hubler, D., & LaFountain, B. (2006). Prediction of global warming potentials through computational chemistry - Testing robustness of methodology through experimental comparisons. In 2006 AIChE Annual Meeting (AIChE Annual Meeting, Conference Proceedings).