Professor John Simmie

Marie Curie Transfer of Knowledge(2004) based on availability of ICHECProfessor John SimmieCombustion Chemistry Centre C 3National University of Ireland, GalwayToday:Tomorrow:a motorist fills his tank with petrol in 1 minute.30 electric cars ‘fill-up’ at a service station also in 1 minute.How big an electricity generating plant is required to satisfy their demand?

Burgeoning world population Rapid development of BRICK countries Strong competition for resources Finite nature of these now apparent Side-effects: Global warming ⇒ climate change Pollution ⇒ human healthSolution? Energy efficiency (the silent renewable)

Totally reliant on combustible fuels Heavily dependent on imported supplies Highly exposed Market forces Accidents & political or labour disputes Lacks security/diversity of supply Policy? ‘Strategy for Science, Technology & Innovation’ Energy as one of five key areas for R&D €3.8x10 9 over 2006-2013

Calgary late 60s IBM mainframe 360 HP-9100 programmable calculator; magneticcore memory, RPN, 196 program steps, $5,000 Oxford early 70s ICL mainframe; paper tape Galway DEC VAX, VDUs First PC? 1980 Texas Now? Intel Xeon quad / HamiltonICHEC seminar 2008 4

Virtual internal combustion engine/turbineSynthesis of: CFD Detailed chemistryCurrently unachievable Complex geometry Fluid flowsX-section of chamber; temperature fieldred: 800 K, blue 780K Fuels are not pure compoundsICHEC seminar 2008 5

Understand the chemical details of whathappens when a ‘fuel’ burns Engines bad place to study chemistry Specialised equipment & skills applied toautomotive & other fuels Both fundamental & applied research How difficult is this? Simple fuel: methane CH 4 + 2 O 2 ⇒ CO 2 + 2 H 2 O not! Require >350 reactions, >60 speciesICHEC seminar 2008 6

H • + O 2 = O + • OHO + H 2 = H • + • OHk = 1.92E+14 exp(-1.64E+04/RT)k’= 5.08E+04 T 2.67 exp(-6.29E+3/RT)ICHEC seminar 2008 7

EnergyReactantProductICHEC seminar 2008 8

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High accuracy methods Expensive (2007: 68,400 h; 2,850 jobs) eg TS for butanol + HO•21. 1 st geometry 2h2. Frequencies 1h3. 2 nd geometry 4d4. Single point energy 8d 4h5. ditto 10h6. ditto 18h Total circa 13 days7 ‘heavy atoms’ICHEC seminar 2008 10

AlphaBetaC1CC-CC 179.1° imaginaryfrequency CC-CO -63.7° 2215cm ‐1 CC-OH -172.1°GammaC1CC-CC 172.6° i 2132cm ‐1CC-CO -56.0°CC-OH 165.1°C1CC-CC 168.2° i 2003cm ‐1CC-CO 75.8°CC-OH 64.8°

DeltaOHC1CC-CC -178.6° i 2065cm ‐1CC-CO -60.8°CC-OH 178.5°C1CC-CC -178.0° i 3559cm ‐1CC-CO -63.5°CC-OH 155.6°

Pre‐reac7oncomplex Post‐reac7oncomplex

Energy

Rolls Royce Canada 60 MW turbines for electricity generation Portable Variable composition fuelICHEC seminar 2008 15

Fuel autoignition chemistry Shock tubes▪ 1,000–2,500K up to 70 bar, 50-1,200 µs Rapid compression machines▪ 600–1,000K up to 70 bar, 2-350 msICHEC seminar 2008 16

New COST ActionEuropean Cooperationin the field of Scientificand Technical Research17

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“Computers are useless.They can only give you answers.”Pablo PicassoICHEC seminar 2008 19