This is my 6-minute CINFlash Talk in the Cheminformatics session at the ACS Meeting in Boston, August 2010. For more about RMG visit http://facebook.com/rmg.mit or http://rmg.sourceforge.net/

1. email: rwest@mit.edu twitter: richardhwest github: rwest
Reaction Mechanism Generator:
Cheminformatics for Kinetic Modeling
Richard H. West
William H. Green et al.
ACS Boston, August 2010
Massachusetts Institute of Technology

2. World temperature is rising
1
Temperature anomaly (°C)
-1
1000 2000
Year

3. Atmospheric CO2 concentration is rising
385
CO2 concentration (PPM)
315
1960 2000
Year

4. Transport sector contributes 18% globally
Transport
Global CO2
emissions

5. We need...
ENGINES
FUELS

6. We need...
EFFICIENT-ENGINES
BIOFUELS

7. Combustion chemistry is complex
10
Ignition delay (ms)
1
0.1
1250 900 715
Initial temperature (K)

8. Modern kinetic models are large
1000
Species in kinetic model
0
1 8
C atoms in largest alkane

9. Reaction Mechanism Generator
automatically builds detailed kinetic models
rmg.sourceforge.net
facebook.com/rmg.mit

10. Automatic reaction mechanism generation
needs methods to:
1. Represent molecules
(and identify duplicates)
2. Create reactions
(and then new species)
+
CH3
3. Estimate thermo and kinetic parameters
(quickly!)

11. Molecules are represented as graphs
H H
CH3CH2. = H
C C*
H H

12. Thermochemistry is estimated
by Benson group contributions
C-(C)(H)3
C-(C)2(H)2
Cb-(H)
C-(C)(Cb)(O)(H)

13. Solvation energy predictions
enable solution-phase modeling
Preferred Format
!
!
This 2 colour version (Bl
most preferred. When b
colour process it must a
in this format.
File name: ACD10logo.e
Free energies of solvation: prediction vs. experiment One Colour – PMS 3

14. Reaction families propose all possible
reactions with given species
•Template for recognizing reactive sites
•Recipe for changing the bonding at the site
•Rules for estimating the rate
bond breaking and
hydrogen abstraction
intramolecular
H-abstraction

15. Reaction families propose all possible
reactions with given species
•Template for recognizing reactive sites
•Recipe for changing the bonding at the site
•Rules for estimating the rate

16. Octane autoxidation has many pathways

17. •Some pathways go further than others.

18. Faster pathways are explored further
B
E
A D
C
F
H
B
E
A D
C G
F

19. Octane autoxidation
15,000 species
180,000 reactions
100 species
1000 reactions

20. Butanol
Butanol combustion. Michael Harper. Wednesday 11:20am.
Caspian/Renaissance. FUEL: Green Fuels.

21. JP-10 jet fuel
JP-10 combustion. Gregory Magoon. Wednesday 10:15am.
157C. COMP: Success Stories in Computer-Guided Chemistry
Unique Unique
Species Reactions
Literature
(2001)
36 174
RMG
final model
317 7,715
RMG
considered
25,000 1.27m

22. How to cope with combinatorial explosion of
model size with large fuel compounds?
0.0556
0.0556
Unique 1
Unique
Species Reactions
0.0556 1
Start
8 0
Scale = 1.9e-10 Scale = 1.9e-10
- -
1
1 complete
50 1,300
Scale = 1.9e-10
-
generation
2 complete
generations
1,000 40,000
7-component surrogate diesel and O2

23. How to set up web services for overall vision
of chemical kinetics community?

24. Any answers?
email: rwest@mit.edu
twitter: richardhwest
github: rwest
rmg.sourceforge.net
facebook.com/rmg.mit
Massachusetts Institute of Technology