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Report on 2004 NIST/NSF Workshop: “Constructing a Kinetics Database”

Report on 2004 NIST/NSF Workshop: “Constructing a Kinetics Database”. David M. Stanbury Dept. of Chemistry Auburn University, Auburn, AL. Workshop Inception. October, 2003: Mike Clark (NSF/BC) calls me to suggest concept. November: Michael Frenkel (NIST-Boulder) recruited as Co-organizer.

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Report on 2004 NIST/NSF Workshop: “Constructing a Kinetics Database”

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  1. Report on 2004 NIST/NSF Workshop:“Constructing a Kinetics Database” David M. Stanbury Dept. of Chemistry Auburn University, Auburn, AL

  2. Workshop Inception • October, 2003: Mike Clark (NSF/BC) calls me to suggest concept. • November: Michael Frenkel (NIST-Boulder) recruited as Co-organizer. • January, 2004: Workshop Proposal to NSF. • April 19-21, 2004: Workshop held at NIST/Gaithersburg.

  3. Workshop Activities • Broadly review types of chemical kinetic data. • Review existing kinetics databases. • Review other chemical databases. • Formulate needs. • Develop a plan of action.

  4. Workshop Structure • Speakers and Session chairs recruited. • Participants by application. • ~ 50 participants; ~23 speakers. • 2 1/2 days at NIST, mornings and afternoons. • Breakout sessions last morning.

  5. Workshop Program Participant list

  6. Summary, Insights, Recommendations and Conclusions • No comprehensive database exists. • Good databases serve only gas-phase and radiation kinetics. • Needs exist for solution-phase and heterogeneous kinetic databases. • The Cambridge Crystallographic and ThermoML databases are valuable database models.

  7. More … • We should establish a prospective comprehensive database. • Database should be low-cost, use a government agency (NIST) as home to ensure continuity. • Achieve low cost by automated data acquisition. • Use the opportunity to impose kinetic data standards without stifling creativity. • Database should consist of concise reports (KIFs) created by authors of published papers (cf. Crystallographic CIFs). • Creation of the KIFs will be automated by Guided Data Capture (as in ThermoML).

  8. Journals will require (initially encourage) submittal of KIFs. • NIST will provide on-line storage and access to KIFs. • Reader software (a Web interface) will be created to access the KIFs. • The structure of the KIFs will be specific to each subfield (gas-phase, solution-phase, electrochemical, heterogeneous catalysis, photochemistry, etc).

  9. Continuing Committee • Chair: David Stanbury, Auburn University • Tom Allison, NIST-Gaithersburg • Nick Delgass, Chemical Eng., Purdue University • David Dixon, Dept. of Chemistry, U. of Alabama • Michael Frenkel, NIST-Boulder • Chuck Kolb, Aerodyne • Jeff Manion, NIST-Gaithersburg

  10. Initial wild guess for KIF structure for inorganic reactions in solution Biblio data (authors, journal, etc) Make choice: a) bulk kinetics with analytical rate law (1 ODE) b) bulk kinetics with several ODEs c) elementary step.

  11. KIF Structure, Bulk Kinetics, 1 ODE 3a. Reactants, (products optional) Form of rate law (on-line equation editor), Rate-law parameters (k, K, etc) with uncertainties Temperature, solvent, ionic strength, Optional activation parameters

  12. KIF Structure, Bulk Kinetics, Several ODEs 3a. Reactants, (products optional) Form of ODEs (on-line equation editor), Rate-law parameters (k, K, etc) with uncertainties Temperature, solvent, ionic strength, Optional activation parameters

  13. KIF Structure, Elementary Step 3c. Select rate law type (1st-, 2nd-, or 3rd-order) Reactants, (products optional) Rate constants with uncertainties Temperature, solvent, ionic strength, Optional activation parameters

  14. Next Steps Towards a Database • Assess community support for concept. • Collect suggestions for improvements. • (Here and now, and later via email to me). • Convene meeting of Continuing Committee. • Assess progress at NIST towards creating an automated gas-phase kinetics database. • Develop a plan to create the Guided Data Capture software for other kinetics subgroups. Secure funding to support software programmer and additional meetings of Continuing Committee.

  15. Read more about it at www.auburn.edu/~stanbdm/Workshop.htm Write to me at stanbury@auburn.edu View the NIST gas-phase kinetics database at http://kinetics.nist.gov/index.php View the NIST solution radical kinetics database at http://kinetics.nist.gov/solution/index.php View the NIST ThermoML database at http://www.trc.nist.gov/ (Guided data capture and ThermoML)

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