MONDAY, JULY 11, 2011 POSTER SESSION POSTER # ID # LAST FIRST TITLE M1 M2 M3 M4 M5 M6 M7 M8 M9 M10 M11 M12 M13 M14 M15 M16 M17 M18 M19 M20 M21 182 230 162 210 217 186 172 249 261 214 215 222 173 174 193 206 184 197 257 166 203 Aghalayam Allen West Nguyen Barker Barnes Barton Bazant Blanco Blurock Blurock Braun-Unkhoff Brezinsky Brezinsky Chaumeix Coles da Silva Eskola Ferguson Fu Ghalaieny Preeti Joshua Richard Lam John Ian Paul Martin María Edward Edward Marina Kenneth Kenneth Nabiha Thomas Gabriel Arkke Todd Xiao Mohamed M22 M23 M24 M25 185 169 204 188 Burke Haas Goos Huynh Michael Francis Elke Lam M26 M27 M28 M29 M30 M31 247 175 243 228 239 268 Khamaganov Klippenstein Knyazev Krasnoperov Loginova Manion Victor Stephen Vadim Lev Ksenia Jeffrey M32 M33 M34 M35 M36 M37 M38 M39 M40 M41 M42 M43 M44 263 250 252 181 234 225 236 212 211 221 199 Manucharova Marshall Marzouk Oana Orkin Park Roy Schweigert Sharma Sierra Slavinskaya Kuznetsov Liberman L.A. Paul Youssef C Melania Vladimir J. Karin Igor Amit Rocio Nadezhda Mike Michael MICROKINETIC MODEL FOR NO-CO REACTION: MODEL REDUCTION AUTOMATIC ESTIMATION OF PRESSURE-DEPENDENT RATE COEFFICIENTS KINETICS ESTIMATES BY GROUP CONTRIBUTION FOR AUTOMATIC REACTION MECHANISM GENERATION CHEMICAL KINETICS AND MECHANISM OF REACTIONS OF NO3 WITH ACROLEIN, METHACROLEIN, AND METHYL VINYL KETONE APPLICATION OF SEMI-CLASSICAL TRANSITION STATE THEORY TO THERMAL AND NON-THERMAL REACTION RATES TEMPERATURE DEPENDENCE OF THE RATE COEFFICIENTS OF THE OH-INITIATED OXIDATION OF TRIMETHYLPHENOLS BETWEEN 283 AND 313 K BOUNDING THE SOLUTIONS OF CHEMICAL KINETICS MODELS USING ODES WITH LINEAR PROGRAMS EMBEDDED MODIFIED FRUMKIN-BUTLER VOLMER KINETICS OF ELECTROCHEMICAL REACTION IN PSEUDOCAPACITORS AN EXPERIMENTAL STUDY OF THE GAS-PHASE KINETIC REACTIONS OF OH RADICAL WITH UNSATURATED KETONES UNITED MECHANISM GENERATOR FRAMEWORK FOR DETAILED COMBUSTION KINETIC MODELS JTHERGAS: EXTENSIBLE THERMODYNAMIC CALCULATOR INVESTIGATION ON THE BURING VELOCITY OF ISOPROPANOL HIGH PRESSURE STUDY OF N-PROPYLBENZENE OXIDATION HIGH PRESSURE STUDY OF N-PROPYLBENZENE PYROLYSIS AN EXPERIMENTAL AND MODELING STUDY OF CYCLOALKANE OXIDATION MODEL SIMPLIFICATION OF CHEMICAL KINETIC SYSTEMS UNDER UNCERTAINTY REACTION OF GLYCINE WITH DISSOLVED CO2 KINETICS OF THE REACTIONS OF NITROGEN-CONTAINING, CARBON-CENTERED FREE RADICALS WITH O2 IN THE TEMPERATURE RANGE 200 - 360 K MODELING CHARGE TRANSFER KINETICS IN PHASE SEPARATING MATERIALS AT THE ELECTRODE SCALE STUDY OF ACETYLENE AND NO EMISSIONS FROM N-HEPTANE AND 1-HEPTENE FLAMES ACID-YIELD MEASUREMENTS AND PRODUCT STUDIES OF GAS-PHASE OZONOLYSIS OF ETHENE AND ISOPRENE AS A FUNCTION OF HUMIDITY USING CHEMICAL IONISATION MASS SPECTROMETRY (CIMS) KINETIC MODELING OF THE H2/O2 COMBUSTION REACTION WITH ATTENTION TO UNCERTAINTIES IN MODEL ASSUMPTIONS AND PARAMETERS RATE COEFFICIENTS FOR H+O2 (+M) → HO2 (+M), (M = AR, N2, CO2, H2O) DETERMINED BY NOX PERTURBATION IN A HIGH PRESSURE FLOW REACTOR THERMOCHEMISTRY OF NCN AND ITS INFLUENCE ON NOX FORMATION DURING COMBUSTION PROCESSES DETAILED MODELING OF LOW-TEMPERATURE OXIDATION OF BIODIESEL SURROGATES: HIGH-PRESSURE RATE RULES FOR METHYL ESTER RADICALS + O2 REACTIONS PHOTOCHEMICAL PROPERTIES OF PARTIALLY FLUORINATED ISOPROPANOLS AB INITIO KINETICS FOR THE DECOMPOSITION OF α-HYDROXYBUTYL RADICAL OF N-BUTANOL KINETICS OF THE INITIAL STAGES OF PYROLYSIS OF POLYETHYLENE REACTION OF OH WITH PROPENE: THE BRANCHING RATIOS KINETICS OF THE SELF-REACTION OF NEOPENTYL RADICALS PRESSURE DEPENDENCE AND BRANCHING RATIOS IN THE DECOMPOSITION OF 1-PENTYL RADICALS: SHOCK TUBE EXPERIMENTS AND MASTER EQUATION MODELING REACTION OF CH3O2 RADICALS WITH ACETALDEHYDE ON THE TIO2 SURFACE KINETIC STUDIES OF THE S + NO2 REACTION OPTIMAL BAYESIAN EXPERIMENTAL DESIGN FOR CHEMICAL KINETICS PREDICTIVE UNIMOLECULAR KINETICS FOR THE DECOMPOSITION OF HYDROCARBONS AND HYDROCARBON RADICALS IN SEVERAL BATHS ACCURATE DETERMINATION OF OH REACTION RATE CONSTANTS OVER ATMOSPHERIC TEMPERATURES KINETICS OF NAPHTHYL (C10H7) RADICAL REACTIONS MONITORED BY C10H7OO DETECTION REACTION KINETICS OF THE HIGH TEMPERATURE OXIDATION OF CYCLOPENTADIENE THERMOCHEMISTRY AND HIGH-TEMPERATURE DECOMPOSITION KINETICS OF GAS-PHASE RDX: AN AB INITIO STUDY A THEORETICAL STUDY OF THE RADICAL-COMPLEX MECHANISM FOR CH3O2 FORMATION FROM CH3 + O2 AT HIGH PRESSURES. MODELING PRETREATMENT AND ENZYMATIC HYDROLYSIS OF SUGARCANE BAGASSE OVERVIEW OF MATHEMATICAL TOOLS FOR DEVELOPMENT OF THE GLOBAL KINETIC MECHANISMS AUTO-IGNITION TEMPERATURE OF HYDROGEN-OXYGEN-STEAM MIXTURES AT ELEVATED PRESSURES HYDROGEN-OXYGEN FLAME ACCELERATION AND DEFLAGRATION-TO-DETONATION TRANSITION 15 32 TUESDAY, JULY 12, 2011 POSTER SESSION POSTER # ID # LAST T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 74 67 57 87 79 8 20 42 4 23 58 75 T13 2 T14 T15 T16 T17 T18 T19 T20 T21 T22 T23 T24 T25 T26 T27 T28 T29 T30 T31 13 5 27 19 55 54 88 82 46 40 31 41 9 80 83 22 6 73 T32 T33 T34 T35 T36 T37 T38 T40 T41 85 89 86 76 28 53 48 52 47 T42 35 RATE COEFFICIENTS FOR INTRAMOLECULAR HOMOLYTIC SUBSTITUTION OF OXYACYL RADICALS AT SELENIUM EXPLORING ELEMENTARY REACTIONS IN VARIOUS LOCAL REACTION ENVIRONMENTS: RDX A KINETIC STUDY OF THE NITROSATION OF THIOUREA AND THIOACETAMIDE: N2 AND NOX FORMATION KINETICS OF FORMATION OF AN ENDOCYCLIC HYDRAZINE, PYRAZOLIDINE, BY THE RASCHIG WAY KINETIC AND THERMODYNAMIC STUDIES OF 2-CHLORO-5-NITROPYRIDINE WITH PARA-ANILINES IN PROPAN-1-OL AND PROPAN-2-OL UNEXPECTED LOW INTENSITY OF BA(H2O)1 IN THE SIZE DISTRIBUTION OF BA(H2O)N CLUSTERS DIRECTIONS AND RESULTS OF HYDROXYL RADICAL ATTACK ON NUCLEIC ACIDS: A THEORETICAL STUDY METAL AND NON-METALLIC SALT EFFECTS ON THE SN1 TO SN2 SOLVOLYSIS REACTIONS OF ORGANIC HALIDES IN DMSO-WATER MIXED SOLVENT KINETICS STUDIES OF N-MANNICH BASES OF 3- HYDRAZONOINDOLIN-2-ONE IN WATER -ETHANOL AND WATER –ACETONITRILE MIXTURES CAPTURING SOLVENT EFFECTS IN AUTOMATIC MECHANISM GENERATION OXIDATION OF AROMATIC ANILS BY NICOTINIUM DICHROMATE MECHANISTIC INVESTIGATIONS OF UNCATALYSED AND RUTHENIUM(III) CATALYZED OXIDATION OF MANNITOL BY DIPERIODATOARGENTATE(III) COMPLEX IN AQUEOUS ALKALINE MEDIUM Ramalingaiah Ramalingaiah Ru(III)/Os(VIII) CATALYZED SELECTIVE AND AN EFFICIENT OXIDATIVE CONVERSION OF CYSTEINE TO CYSTINE WITH ALKALINE CHLORAMINE-B: A KINETIC AND MECHANISTIC CHEMISTRY Rodríguez Amalia KINETIC EFFECTS OF ORGANIC SOLVENT ADDITION IN MICELLAR SOLUTIONS Sanchez Francisco ON THE APPLICATION OF THE PSEUDOPHASE MODEL TO PHOTOCHEMICAL REACTIONS IN THE SLOW EXCHANGE LIMIT Sim Yoke-Leng KINETICS AND MECHANISM OF THE PYRROLIDINOLYSIS OF N-SUBSTITUTED PHTHALIMIDES IN NON-AQUEOUS SOLVENTS Veeraiah MK OSMIUM (VIII) CATALYZED KINETICS AND MECHANISM OF INDIGO CARMINE OXIDATION BY CHLORAMINE-B IN BASIC MEDIUM Venpin Wendy KPF KINETICS OF THE TRAPPING REACTION OF NITRIC OXIDE WITH 3,5-DIBROMO-4-NITROSOBENZENE SULFONATE Burkholder James RATE COEFFICIENTS AND CLO RADICAL YIELDS IN THE REACTION OF O(1D) WITH CCLF2CCL2F, CCL3CF3, CCLF2CCLF2, AND CCL2FCF3 Dransfield Timothy ABSOLUTE RATE CONSTANTS FOR THE REACTION OF OH WITH CYCLOPENTANE AND CYCLOHEPTANE FROM 240-370 K Fernandes Ravi EXPERIMENTAL AND KINETIC MODELING STUDIES ON THE HIGH PRESSURE IGNITION OF ALTERNATIVE FUELS Forecast Roslyn KINETIC ISOTOPE EFFECT IN METHANE OXIDATION VIA 13CH3D+OH Garaniya Vikram THERMAL CRACKING AND POYMERZATION MODELLING OF A SINGLE HEAVY FUEL OIL DROPLET Jorgensen Solvejg GAS PHASE NITRATION AND OXIDATION OF CRESOL INITIATED BY OH OR NO3 RADICALS IN PRESENCE OF NO2. Kannan Dhandapani INVESTIGATION OF ETHANOL-WATER COMBUSTION USING DETAILED CHEMICAL KINETICS AND TWO-ZONE COMBUSTION MODEL OF SPARK IGNITION ENGINE Lane Silvia Irene THE ENHANCED REACTIVITY OF UNSATURATED ALCOHOLS TOWARDS OH COMPARED WITH THE CORRESPONDING ALKENES EXPLAINED BY THEORETICAL Lifshitz Assa FORMATION OF HYDROGEN BONDING AND VAN DER WAALS COMPLEXES IN CONCERTED UNIMOLECULAR ELIMINATION REACTIONS Mantashyan Adolf CONJUGATED PROCESS OF SULFUR DIOXIDE CONVERSION UNDER THE EFFECT OF RADICAL-CHAIN REACTIONS OF METHANE AND HYDROGEN OXIDATION Middaugh Joshua VINYL RADICAL + PROPENE REACTION: MEASURING THE PRODUCT DISTRIBUTION Okajima Satoshi EXPERIMENTAL OBSERVATION OF FLAME TEMPERATURE RISE IN FOSSIL FUEL COMBUSTION BY IRRADIATION WITH FAR INFRARED RAYS Oyeyemi Victor THERMOCHEMICAL PROPERTIES OF BIODIESEL AND RELATED MOLECULES WITH AN EFFICIENT MULTIREFERENCE SINGLES AND DOUBLES CONFIGURATION INTERACTION ALGORITHM Parmar Rajesh DIESEL SURROGATE REFORMING GAS PHASE AND CATALYTIC KINETICS: EXPERIMENTAL AND THEORETICAL INVESTIGATION Pasquet Veronique MODELISATION OF MONOMETHYLHYDRAZINE OXIDATION KINETICS IN A RECONSTITUTED SURROUNDING ATMOSPHERE Perez Ramirez Yolanda GLOBAL CHEMICAL KINETIC MECHANISM APPLIED TO THE COMBUSTION OF EVOLVED GASES IN WILDLAND FIRES Sakai Yasuyuki A QUANTUM CHEMICAL STUDY ON NEW ADDITION REACTION PATHWAYS OF BENZYLPEROXY RADICAL Sekar K.G. OXIDATION OF CHALCONES BY QUINALDINIUM FLUOROCHROMATE Vasiliou AnGayle MECHANISM OF THE THERMAL DECOMPOSTION OF FURFURAL: CHEMISTRY OF BIOMASS TO BIOFUELS Vasu Subith HIGH-TEMPERATURE REACTIONS OF OH WITH LINEAR ALKENES UP TO C4 Weber Bryan VALIDATION OF KINETIC MODELS OF THE BUTANOL ISOMERS AT HIGH PRESSURE USING A RAPID COMPRESSION MACHINE Zavala-OsegueraClaudia THEORETICAL STUDY OF THE GAS-PHASE REACTION OF OH RADICAL WITH 1-NAPHTHYL N-METHYLCARBAMATE: MECHANISM, KINETICS, AND BRANCHING RATIOS Liberman Michael DETONATION INITIATION BY A TEMPERATURE GRADIENT FOR A DETAILED CHEMICAL REACTION MODELS Aitken Anderson Dorado El Hajj El-Subruiti Ferrero Gryn'ova Hojo Ismail Jalan Lakshmanan Nandibewoor FIRST Heather William Joyeth Ahmad Gehan Juan Ganna Masashi Amel Amrit K. Sharanappa TITLE WEDNESDAY, JULY 13, 2011 POSTER SESSION POSTER # ID # LAST FIRST W1 W2 W3 W4 W5 W6 192 145 93 117 131 109 Aghalayam Aranda Beran Bruce Chatterjee Doona Preeti Donato Greg David Debabrata Christopher W7 W8 154 101 Palanivel Puttaswamy W9 W10 W11 W12 W13 W14 W15 W16 W17 W18 W19 W20 W21 W22 W23 W24 W25 W26 W27 W28 W29 95 90 112 108 119 147 96 94 102 153 129 91 160 118 107 115 273 128 207 208 158 Salazar Sempere Tirtowidjojo Vaz Wang Yablonsky Yang Ab Rahim Aghsaee Anikeev Brezinsky Chambreau Chen Daily Di Tommaso Fathalla Fittschen Huang Nguyen Nguyen Lewis W30 W31 W32 W33 W34 143 135 133 155 149 Maimon McEnally Miki Naik Niu W35 W36 W37 W38 W39 W40 W41 W42 W43 105 146 104 103 137 138 100 126 30 Raj Rosado-Reyes Sakamoto Salavati-Zadeh Samiey Seakins Tanaka Zhu Liberman TITLE EFFECT OF H2O ON THE NO-CO-O2 REACTION ON Ir CATALYSTS: MICROKINETIC MODEL DEVELOPMENT KINETIC MODELING ANALYSIS OF BIODIESEL PRODUCTION FROM OLEIC ACID ESTERIFICATION WITH METHANOL IS VINYL A KEY INTERMEDIATE IN FISCHER-TROPSCH SYNTHESIS? THEORETICAL INVESTIGATIONS ON VANADIUM SURFACES ETHANOL SYNTHESIS FROM SYN-GAS: A COMBINED COMPUTATIONAL CHEMISTRY AND MICROKINETICS MODELING APPROACH FOR THE ATOMIC-SCALE DESIGN MECHANISM OF –O-O- BOND ACTIVATION BY RUTHENIUM-EDTA COMPLEXES THE ENHANCED “QUASI-CHEMICAL” MODEL: A CHEMICAL KINETICS APPROACH FOR THE INACTIVATION OF BACTERIAL PATHOGENS AND SPORES BY ULTRA-HIGH PRESSURE Veerasamy MECHANISM OF PICOLINIC ACID CATALYSED QUINALDINIUM CHLOROCHROMATE OXIDATION OF SUBSTITUTED PHENOLS OSMIUM(VIII) CATALYZED OXIDATIVE DECOLORIZATION OF MALACHITE GREEN DYE BY CHLORAMINE-T IN ALKALINE MEDIUM: SPECTROPHOTOMETRIC KINETIC AND MECHANISTIC STUDY Michael COMBINING LOCALLY OPTIMIZED INTERPOLANTS WITH A MULTILEVEL QM/MM METHOD FOR COMPLEX REACTIVE SIMULATIONS Julià NON-PARAMETRIC KINETICS ANALYSIS OF THE OXIDATION OF TiN AND TiC NANOPARTICLES Max HETEROGENEOUS ADSORBATE BASED KINETIC MODELING Nirmala KINETIC AND MECHANISTIC STUDIES OF OXIDATION OF DIPEPTIDES BY BROMAMINE-T IN PERCHLORIC ACID MEDIUM CATALYZED BY RU(III) Dezheng A CAVEAT ON THE REGRESSION METHOD OF GETTING SURFACE REACTION RATE CONSTANTS FROM RATE DATA Gregory TOWARDS UNRAVELING THE COMPLEX CATALYTIC MECHANISMS VIA TRANSIENT KINETIC DATA: THE Y-PROCEDURE METHODOLOGY Hee-Chul KINETIC ANALYSIS OF DEVOLATILIZATION AND COMBUSTION OF CATIONIC ION-EXCHANGE RESINS Reehan Adne UV PHOTODEGRADATION OF PHENOXYACETIC ACID HERBICIDES, A KINETIC AND MECHANISTIC STUDY Mohammad A HIGH-REPETITION-RATE TIME-OF-FLIGHT MASS SPECTROMETRY STUDY OF 3-PENTANONE PYROLYSIS BEHIND REFLECTED SHOCK WAVES Vladimir KINETIC OF THERMAL ISOMERIZATION OF MONOTERPENE COMPOUNDS IN SUPERCRITICAL LOW ALCOHOLS Kenneth HIGH PRESSURE SHOCK TUBE STUDY ON THE OXIDATION AND PYROLYSIS OF ISO-OCTANE Steve SELECTED-ION FLOW TUBE MASS SPECTROMETRIC INVESTIGATIONS OF THE REACTIONS BETWEEN SEVERAL DIFFERENT IONS AND IONIC LIQUID VAPORS Chiung-Chu 2-AZIDO-N,N-DIMETHYLETHANAMINE-RED FUMING NITRIC ACID (DMAZ-RFNA) REACTION KINETICS John STUDY OF THERMAL DECOMPOSITION OF CH3CHO USING A MINIATURE TUBULAR FLOW REACTOR Stefania A MECHANISTIC AND KINETICAL STUDY OF THE DEE OXYDATION Magda KINETICS OF THE REACTION OF 2-CHLORO-3,5-DINITROBENZOTRIFLOURIDE WITH ANILINE IN TOLUENE AND METHANOL-TOLUENE MIXED SOLVENTS Christa DIRECT KINETIC MEASUREMENTS OF THE REACTION OF CH2O + HO2 BY LASER PHOTOLYSIS COUPLED TO CW-CRDS AND LIF Haifeng MEASUREMENTS AND MASTER-EQUATION MODELING OF OH AND HO2 PRODUCTION IN HYDROXYETHYL + O2 REACTIONS Lam THERMAL RATE CONSTANTS AND KINETIC ISOTOPE EFFECTS IN THE CL + CH4 REACTION COMPUTED USING SEMI-CLASSICAL TST Lam CL + C3H6: REACTION MECHANISM AND RATE CONSTANTS David THERMAL REACTION KINETICS OF 1-CHLORO-1,1,2,2-TETRAFLUOROETHANE, 2-CHLORO-1,1,1,2-TETRAFLUOROETHANE, 1-CHLORO1,1,2,3,3,3-HEXAFLUOROPROPANE AND 2-CHLORO-1,1,1,3,3,3-HEXAFLUOROPROPANE Eric REACTION OF METHYL RADICALS WITH NITRILOTRIS(METHYLENEPHOSPHONIC ACID) COMPLEXES IN AQUEOUS SOLUTIONS Charles REACTION PATHWAYS FOR AROMATIC HYDROCARBON FORMATION IN FLAMES IDENTIFIED FROM SOOTING TENDENCIES Kenji BAYESIAN UNCERTAINTY QUANTIFICATION OF THE H + O2 → OH + O REACTION RATE Devidas REACTIONS OF REACTIONS OF -HYDROXYALKYL RADICALS WITH PYRIDINE CARBOXYLIC ACID DERIVATIVES: A PULSE RADIOLYSIS STUDY Li RAPID KINETIC STUDY OF THE MECHANISM OF INHIBITION OF THE GLUR2 AMPA RECEPTOR CHANNEL OPENING BY 2,3-BENZODIAZEPINE DERIVATIVES USING A LASER-PULSE PHOTOLYSIS TECHNIQUE Abhijeet A PAH REACTION MECHANISM FOR GASOLINE SURROGATE FUELS Claudette SHOCK TUBE STUDY ON THE THERMAL DECOMPOSITION OF 1-BUTANOL Yosuke MEASUREMENTS OF LINE STRENGTH OF THE HYDROPEROXY RADICAL IN THE ν3 BAND USING A CONTINUOUS WAVE QUANTUM CASCADE LASER Ali REDUCED KINETIC MODELING FOR FORMATION OF SOOT PRECURSORS IN LIGHT AND HEAVY HYDROCARBON FUELS Babak KINETICS OF MALACHITE GREEN FADING IN WATER-ETHANOL-ETHYLENE GLYCOL TERNARY MIXTURES Paul RECENT DEVELOPMENTS IN THE MASTER EQUATION PACKAGE MESMER Kotaro PRESSURE DEPENDENCE OF PHENYLPEROXY RADICAL FORMATION IN THE REACTION OF PHENYL RADICAL WITH MOLECULAR OXYGEN R. S. AB-INITIO CHEMICAL KINETICS FOR THE HOMOGENIOUS HYDROLYSIS OF N2OX (x = 3, 4) IN THE GAS PHASE Michael DEFLAGRATION-TO-DETONATION TRANSITION IN HIGHLY REACTIVE COMBUSTIBLE MIXTURES