Report on 2004 NIST/NSF Workshop:

1
Report on 2004 NIST/NSF WorkshopConstructing 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
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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.

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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).

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• 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).

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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

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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.

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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 Tempera
ture, solvent, ionic strength, Optional
activation parameters
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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
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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

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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.

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Read more about it at www.auburn.edu/stanbdm/Wo
rkshop.htm Write to me at stanbury_at_auburn.edu V
iew 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 V
iew the NIST ThermoML database at http//www.trc.
nist.gov/ (Guided data capture and ThermoML)