Sunday, July 11, 2011: Welcoming Reception 6:00 p.m. Stata (Building 32) 4th floor, R&D Common MONDAY MORNING, JULY 11, 2011 8:30 AM Conference Welcome and Overview Room 32-123 Session Chair: Nick Williams Room 32-123 8:40 AM Plenary Lecture: KINETIC STUDIES OF CHIRAL AMPLIFICATION IN AUTOCATALYTIC REACTIONS Donna Blackmond , Scripps Research Institute 9:40 AM Poster Highlights 9:50 AM Refreshment Break ORAL PRESENTATIONS - Session 1 Special Session: New Experimental Catalysis 1 Combustion Chemistry 1 Recombination, Roaming Methods Chair: Preeti Aghalayam Chair: O.O. Oluwole Chair: Ahren Jasper Chair: Robert Tranter Room 32-141 Room 32-144 Room 32-155 Room 32-123 10:20 AM PROBING KINETICS USING 10:20 AM MECHANISMS AND RATES OF 10:20 AM A REDUCED CHEMICAL KINETICS 10:20 AM MOLECULAR SIZE DEPENDENT FALL-OFF SYNCHROTRON RADIATION [#69] MECHANISM FOR NOx EMISSION RATE CONSTANTS FOR THE CATALYTIC REACTIONS FROM PREDICTION IN BIOMASS RECOMBINATION REACTIONS OF ALKYL Musahid Ahmed FIRST PRINCIPLES BASED THEORY COMBUSTION [#106] RADICALS WITH O2 [#56] [#253] Ehsan Houshfar Akira Miyoshi William Goddard 10:45 AM A COMBINED MODELING AND 10:45 AM WHAT DO WE KNOW ABOUT THE ICONIC EXPERIMENTAL STUDY OF THE SYSTEM CH3 + CH3 ↔ C2H6? [#136] COMBUSTION OF 1,3 BUTADIENE David Golden [#205] Marina Braun-Unkhoff 11:05 AM ULTRAFAST TIME-RESOLVED X-RAY 11:10 AM THE DIRECT EPOXIDATION OF 11:10 AM RADICAL CHEMISTRY IN THE 11:10 AM THE KINETICS OF ROAMING RADICAL ABSORPTION SPECTROSCOPY: PROPENE IN THE EXPLOSIVE THERMAL DECOMPOSITION OF REACTIONS [#116] WATCHING ATOMS DANCE [#270] REGIME IN A MICROREACTOR - A ANISOLE: FORMATION OF BENZENE Stephen Klippenstein STUDY INTO THE REACTION AND NAPHTHALENE [#50] Christopher Milne KINETICS [#17] Adam Scheer Alexander Nijhuis 11:35 AM COMPUTATIONAL INVESTIGATION 11:35 AM ON THE COMBUSTION KINETICS OF ON KINETICS OF SULFUR PROPANOL [#189] POISONING ON NICKEL CATALYSTS Peter Lindstedt [#97] Teppei Ogura 11:45 AM FREE RADICAL HETEROGENEOUS 12:00 PM THE DEVELOPMENT OF 12:00 PM COMPUTATIONAL STUDY ON THE OXIDATION TRAJECTORIES [#114] QUANTITATIVE INSIGHT INTO RECOMBINATION REACTION BETWEEN ALKENE METATHESIS CHEMISTRY BENZYL AND PROPARGYL RADICALS [#78] Kevin Wilson Lunch Discussion to follow [#120] Akira Matsugi Sara Kyne 12:25 PM Break for Lunch (see map and restaurant info)
MONDAY AFTERNOON, JULY 11, 2011 ORAL PRESENTATIONS - Session 2 Rate Calculations Rate Estimation Low T Catalysis 2 Chair: Judit Zador Chair: Elke Goos Chair: Christa Fittschen Chair: Guy Marin Room 32-123 Room 32-141 Room 32-144 Room 32-155 1:50 PM MULTI-STRUCTURAL VARIATIONAL 1:50 PM DETAILED CHEMICAL KINETIC 1:50 PM MASTER EQUATION CALCULATIONS 1:50 PM GAS PHASE KINETICS OF 1,3 BUTADIENE MODELING OF JP-10 (EXO- FOR HYDROCARBON AND OXIDATION TO FURAN AND ISOBUTENE TO TRANSITION STATE THEORY [#265] TETRAHYDRODICYCLOPENTADIENE NITROGENOUS SPECIES REACTION METHACROLEIN OVER BISMUTH- Donald Truhlar ) HIGH TEMPERATURE OXIDATION RATE CONSTANTS AT LOW MOLYBDATE CATALYSTS [#255] [#51] PRESSURES AND TEMPERATURES Patrick Mills [#113] Gregory Magoon Gregory Smith 2:15 PM ANALYSIS OF THE MAIN REACTION 2:15 PM REACTION INTERMEDIATES AT LOW 2:15 PM OXIDATION OF CIS-CYCLOOCTENE ON PATHWAYS ACTIVE DURING TEMPERATURES: REACTION OF HETEROGENEOUS MN-TMTACN CATALYSTS CYCLOPENTADIENE PYROLYSIS NITROGEN MONOXIDE WITH [#224] [#195] DIOXYGEN IN COLD GLASSY Kathryn Bjorkman HYDROCARBONS [#159] Carlo Cavallotti Willem Koppenol 2:40 PM SEMI-CLASSICAL TRANSITION 2:40 PM TREE STRUCTURE FOR 2:40 PM EXPERIMENTAL INVESTIGATIONS 2:40 PM KINETICS OF NOx REMOVAL BY STATE THEORY APPLIED TO INTERMOLECULAR HYDROGEN PEROXYDISULFATE ACTIVATED BY OF RADICAL-MOLECULE MULTIWELL CALCULATIONS ON THE ABSTRACTION IN HYDROCARBONS TEMPERATURE, TRANSITION METALS IONS REACTIONS USING LOW OH+CO → H+CO2 REACTION [#216] (C/H) AND GENERIC RATE AND ULTRASOUND [#200] TEMPERATURE SUPERSONIC CONSTANT RULES FOR Ralph Weston Yusuf Adewuji FLOWS [#254] ABSTRACTION BY VINYL RADICAL Ian Sims [#233] Sumathy Raman 3:05 PM NON-BORN–OPPENHEIMER 3:05 PM RATE CONSTANT ESTIMATION FOR 3:05 PM KINETIC STUDY OF COBALT(II) CATALYZED MOLECULAR DYNAMICS AND HYDROPEROXIDE ACTIVATION [#142] LARGE CHEMICAL KINETIC MODELS TRANSITION STATE THEORY STUDY Ive Hermans AND APPLICATION TO BIOFUELS OF THE SPIN-FORBIDDEN H + HO2 [#178] → H2O + O(3P) REACTION [#177] William Pitz Ahren Jasper 3:30 PM THERMOCHEMISTRY, REACTION 3:30 PM REACTIONS CH3 + OH, CH3 + CH3, 3:30 PM METALLO-CATALYSTS FOR DESTRUCTION PATHS AND KINETICS ON THE AND OH + OH STUDIED OVER 1 - 100 OF NEUTRAL ORGANOPHOSPHORUS ISOOCTANE RADICAL REACTIONS BAR PRESSURE AND 298 – 715 K PESTICIDES IN ALCOHOL. LARGE RATE WITH O2 [#240] TEMPERATURE RANGES [#223] ACCELERATIONS BROUGHT ON BY A MEDIUM EFFECT [#18] Suarwee Snitsiriwat Lev Krasnoperov R. Stan Brown 3:55 PM THEORETICAL STUDY ON THE 3:55 PM COMPATIBILITY OF EXPERIMENTAL 3:55 PM PULSED LAVAL NOZZLE STUDIES OF MECHANISM AND KINETICS OF THE DATA FROM THERMAL AND THE KINETICS OF REACTIONS REACTION OF PHENYL RADICAL CHEMICAL ACTIVATION [#168] BETWEEN OH AND VARIOUS WITH PROPYLENE [#238] OXYGENATED VOCS AT VERY LOW Wing Tsang TEMPERATURES [#141] Vadim Kislov Robin Shannon Adjourn to Poster Session (Sala de Puerto Rico, Building W-20 2nd floor) 4:20 PM
TUESDAY MORNING, JULY 12, 2011 Session Chair: Ive Hermans Room 32-123 8:30 AM Plenary Lecture: HOMOLYTIC C-H BOND ACTIVATION: THE ROLE OF OXYGEN-CENTERED RADICALS AND MECHANISTIC ASPECTS Helmut Schwarz, Technische Universität Berlin 9:30 AM Poster Awards from Monday 9:45 AM Refreshment Break ORAL PRESENTATIONS - Session 3 De-Polymerization & Ring-Opening Butanol Atoms & Ions Reaction Kinetics Pyrolysis Chair: Mani Sarathy Chair: Hans-Heinrich Carstensen Chair: Ravi Fernandes Chair: Kevin Van Geem Room 32-123 Room 32-144 Room 32-155 Room 32-141 10:15 AM RATES OF H-ABSTRACTION FROM 10:15 AM CHEMICAL ACTIVATION REACTIONS 10:15 AM KINETICS OF ELEMENTARY STEPS 10:15 AM COMPOSITION BASED MODELING [#1] OF CYCLIC ALKANE, ETHER AND IN THE REACTION OF ATOMIC OXYGENATES; HOW DOES THESE Steve Jaffe TRICYCLO DECANE RING-OPENED BROMINE WITH 2,3-DIMETHYL-2- DIFFER FROM HYDROCARBONS? DIRADICALS WITH MOLECULAR BUTENE UNDER ATMOSPHERIC [#62] OXYGEN: THERMOCHEMISTRY, CONDITIONS [#157] Henry Curran REACTION PATHS AND KINETICS Patrick Laine [#176] Itsaso Auzumendi-Murua 10:40 AM MODELING THE THERMAL 10:40 AM THEORY OF ELECTROCHEMICAL 10:40 AM HIGH TEMPERATURE DISSOCIATION OF O- REARRANGEMENTS OF BICYCLIC KINETICS IN CONCENTRATED BENZYNE AND C6H5F [#232] MONOTERPENES [#161] SOLUTIONS WITH APPLICATIONS TO Patrick Lynch LI-ION BATTERIES [#256] Nick Vandewiele Martin Bazant 11:05 AM COMBUSTION OF THE BUTANOL 11:05 AM FIRST PRINCIPLES PREDICTION OF 11:05 AM REACTIONS OF SULFUR ATOMS 11:05 AM HIGH TEMPERATURE RATE CONSTANTS ISOMERS: REACTION PATHWAYS AT WITH H2 AND CS2: THE FOR D+C2H6 AND C3H8 [#64] RATE COEFFICIENTS IN FREE- ELEVATED PRESSURES FROM LOW- IMPORTANCE OF SPIN-FORBIDDEN Joe Michael RADICAL POLYMERIZATION: SCOPE TO-HIGH TEMPERATURES [#84] PATHWAYS [#220] AND LIMITATIONS [#70] William Green Paul Marshall Michelle Coote 11:30 AM MULTI-SPECIES MEASUREMENTS 11:30 AM MONTE CARLO / RRKM / CLASSICAL 11:30 AM A SHOCK TUBE STUDY ON THE REACTION OF N-BUTANOL PYROLYSIS BEHIND TRAJECTORIES MODELING OF OF CYCLOHEXANE WITH H-ATOMS AND THE REFLECTED SHOCK WAVES [#66] COLLISIONAL EXCITATION AND THERMAL DECOMPOSITION OF 1-HEXENE-6- DISSOCIATION OF IONS IN YL RADICALS [#130] David Davidson MULTIPOLE COLLISION CELLS OF Sebastian Peukert MASS SPECTROMETERS [#237] Vadim Knyazev 11:55 AM DETAILED KINETIC MODELING OF 11:55 AM RATES AND MECHANISMS OF THE 11:55 AM GAS PHASE ION CHEMISTRY: FROM 11:55 AM SHOCK TUBE STUDY ON THE REACTIONS PYROLYSIS AND COMBUSTION OF N- THERMAL GAS-PHASE NCN + H AND NCN + O [#110] ALPHA NUCLEOPHILES TO ALPHA BUTANOL [#190] ISOMERIZATIONS AND CENTAURI [#180] Gernot Friedrichs DECOMPOSITIONS OF Alessio Frassoldati Veronica Bierbaum ETHYLCYCLOPROPANE AND 1,1- DIETHYLCYCLOPROPANE [#150] David Lewis 12:20 PM RATE CONSTANTS FOR HYDROGEN- 12:20 PM DETAILED KINETIC MODELING OF 12:20 PM ISOTOPE EFFECT OF DEUTERATED ABSTRACTION BY HO2• FROM n- PYROLYSIS OF POLYISOPRENE METHOXY RADICALS (CH2DO) REACTING BUTANOL [#61] [#251] WITH O2 [#63] Cheng-Wen Zhou Vinu Ravikrishnan Hongyi Hu 12:45 PM Butanol Lunch Discussion to follow Afternoon free for Interactions or sightseeing 5:00 p.m Poster Session Sala de Puerto Rico (Building W-20, Second floor) 7:00 p.m Conference Barbeque Sala de Puerto Rico
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