yju/1st workshop-poster-sessions/… · Web viewC. Franklin Goldsmith, Gregory R. Magoon, William...
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C. Franklin Goldsmith, Gregory R. Magoon, William H. Green Massachusetts Institute of Technology, Department of Chemical Engineering email: [email protected] "A database of small molecule thermochemistry for combustion" In this poster we will present high-accuracy ab initio thermochemistry for over 200 small hydrocarbons that are important in combustion. The poster will compare our results with the standard thermochemistry databases, including ATcT, NIST, Baulch, and PrIMe. Using ATcT as a benchmark, we have developed a Bond Additivity Correction (BAC) for the QCI electronic structure method. Application of the BAC lowers the uncertainty in the enthalpy of formation at 298 K to 0.9 kcal/mol at the 3-sigma level. We also present an uncertainty analysis for the partition function, computing the uncertainty in the entropy at 298 K and the heat capacity as a function of temperature. Finally, the resulting thermochemistry are available in NASA polynomials, already formatted for use with CHEMKIN or other standard software packages. We believe that this new database will be extremely valuable for the combustion community, and the Flame Chemistry Workshop is the perfect place to get the word out. Thank you very much. Kind regards, Franklin
Transcript of yju/1st workshop-poster-sessions/… · Web viewC. Franklin Goldsmith, Gregory R. Magoon, William...
C. Franklin Goldsmith, Gregory R. Magoon, William H. GreenMassachusetts Institute of Technology, Department of Chemical Engineeringemail: [email protected]
"A database of small molecule thermochemistry for combustion"
In this poster we will present high-accuracy ab initio thermochemistryfor over 200 small hydrocarbons that are important in combustion. Theposter will compare our results with the standard thermochemistrydatabases, including ATcT, NIST, Baulch, and PrIMe. Using ATcT as abenchmark, we have developed a Bond Additivity Correction (BAC) for theQCI electronic structure method. Application of the BAC lowers theuncertainty in the enthalpy of formation at 298 K to 0.9 kcal/mol at the3-sigma level. We also present an uncertainty analysis for thepartition function, computing the uncertainty in the entropy at 298 Kand the heat capacity as a function of temperature. Finally, theresulting thermochemistry are available in NASA polynomials, alreadyformatted for use with CHEMKIN or other standard software packages. Webelieve that this new database will be extremely valuable for thecombustion community, and the Flame Chemistry Workshop is the perfectplace to get the word out.
Thank you very much.
Kind regards,Franklin
