References
References
- Petzold LR 1983 Scientific Computing edited by R. S. Stepleman Amsterdam North-Holland p. 65
- Brown , PN , Byrne , GD and Hindmarsh , AC . 1989 . Siam J. sci. stat. Comput. , 10 : 1038
- Kee RJ Miller JA Jefferson TH 1980 CHEMKIN: A General-Purpose, Problem-Independent, Transportable, FORTRAN Chemical Kinetics Code Package, Report SAND80-8003 Livermore CA Sandia National Laboratories CHEMKIN is distributed by Reaction Design, San Diego, CA
- Truhlar , DG , Garrett , BC and Klippenstein , SJ . 1996 . J. phys. Chem. , 100 : 12771
- Benson SW 1976 Thermochemical Kinetics New York Wiley and Sons Ltd
- Sumathi , R and Green Jr. , WH . 2002 . Theoret. Chem. Acc. , 108 : 187
- Broadbelt , LJ , Stark , SM and Klein , MT . 1994 . Ind. eng. Chem. Res. , 33 : 790
- Klinke , DJ and Broadbelt , LJ . 1997 . AIChE J. , 43 : 1828
- Battin-Leclerc , F , Glaude , PA , Warth , V , Fournet , R , Scacchi , G and Come , GM . 2000 . Chem. Eng. Sci. , 55 : 2883
- Susnow , RG , Dean , AM , Green , WH , Peczak , P and Broadbelt , LJ . 1997 . J. phys. Chem. A , 101 : 3731
- Tomlin AS Turanyi T Pilling MJ 1997 Low-Temperature Combustion and Auto-Ignition edited by M. J. Pilling Amsterdam Elsevier pp. 293–437
- Prickett , SE and Mavrovouniotis , ML . 1997 . Comput. chem. Eng. , 21 : 1325
- Ranzi , E , Sogaro , A , Gaffuri , P , Pennati , G , Westbrook , CK and Pitz , WJ . 1995 . Combust. Flame , 102 : 179
- DiMaio , FP and Lignola , PG . 1992 . Chem. eng. Sci. , 51 : 2713
- Blurock , ES . 1995 . J. chem. Informat. Comput. Sci. , 35 : 607
- Hillewaert , LP , Dierickx , JL and Froment , GF . 1988 . AIChE J. , 34 : 17
- Quann , RJ . 1998 . Environ. health Perspect. , 106 : 1441
- Chevalier , C , Pitz , WJ , Warnatz , J , Westbrook , CK and Melenk , H . 1992 . Proc. combust. Inst. , 24 : 1362
- Chinnick , SJ , Baulch , DL and Ayscough , PB . 1988 . Chemom. intell. lab. Syst. , 5 : 39
- Frisch MJ Trucks GW Schlegel HB Scuseria GE Robb MA Cheeseman JR Zakrzewski VG Montgomery JA Stratmann RE Burant JC Dapprich S Millam JM Daniels AD Kudin KN Strain MC Farkas O Tomasi J Barone V Cossi M Cammi R Mennucci B Pomelli C Adamo C Clifford S Ochterski J Petersson GA Ayala PY Cui Q Morokuma K Malick DK Rabuck AD Raghavachari K Foresman JB Cioslowski J Ortiz JV Stefanow BB Liu G Liashenko A Piskorz P Komaromi I Gomperts R Martin RL Fox DJ Keith T Al-Laham MA Peng CY Nanayaklara A Gonzalez C Challacombe M Gill PMW Johnson BG Chen W Wong MW Andres JL Head-Gordon M Replogle ES Pople JA 1998 Gaussian 98 Pittsburgh PA Gaussian, Inc.
- Gallier PW Evans LB Britt HI Boston JF Gupta PK 1980 ASPEN: Advanced Capabilities for Modelling and Simulation of Industrial Processes. ACS Symposium Series 124 (Computer and Applied Chemical Engineering: Process Design Simulation) pp. 293–308
- Aoyama T Hattori Y Mizuta H Sato Y 1996 SAE Technical Paper 960081 Warrendale PA Society of Automotive Engineers, Inc.
- Yang J Culp T Kenney T 2002 SAE Technical Paper 2002-01-832 Warrendale PA Society of Automotive Engineers, Inc.
- Aceves SM Flowers DL Westbrook CK Smith JR Pitz W Dibble R Christensen M Johansson B 2000 SAE Technical Paper 2000-01-0327 Warrendale PA Society of Automotive Engineers, Inc.
- Yelvington PE Green WH 2003 SAE Technical Paper 2003-01-1092 Warrendale PA Society of Automotive Engineers, Inc.
- Pollard RT 1977 Comprehensive Chemical Kinetics edited by C. F. H. Tipper New York Elsevier p. 249
- Walker RW Morley C 1997 Low-Temperature Combustion and Autoignition Amsterdam Elsevier
- Curran , HJ , Gaffuri , P , Pitz , WJ and Westbrook , CK . 1998 . Combust. Flame , 114 : 149
- Curran , HJ , Gaffuri , P , Pitz , WJ and Westbrook , CK . 2002 . Combust. Flame , 129 : 253
- Tsurushima , T , Shimazaki , N and Asaumi , Y . 2000 . Int. J. engine Res. , 1 : 337
- Minetti , R , Carlier , M , Ribaucour , M , Therssen , E and Sochet , LR . 1996 . Proc. combust. Inst. , 26 : 747
- DeSain , JD , Taatjes , CA , Miller , JA , Klippenstein , SJ and Hahn , DK . 2001 . Faraday Discuss. , 119 : 101
- Kaiser , EW . 2002 . J. phys. Chem. A , 106 : 1256
- Wagner , AF , Slagle , IR , Sarzynski , D and Gutman , D . 1990 . J. phys. Chem. , 94 : 1858
- Wijaya , CD , Sumathi , R and Green , WH . 2003 . J. phys. Chem. A , 107 : 4908
- Dagaut , P , Reuillon , M and Cathonnet , M . 1995 . Combust. Flame , 101 : 132
- Ciajolo , A and D'Anna , A . 1998 . Combust. Flame , 112 : 617
- Baldwin J 1978 Ciba Foundation Symposium (Further Perspect. Org. Chem.) 53 85 Amsterdam Elsevier
- Bloodworth , AJ , Courtneidge , JL and Davies , AG . 1984 . J. chem. Soc. Perkin Trans. II , 80 : 523
- Bloodworth , AJ , Davies , AG , Griffin , IM , Muggleton , B and Roberts , BP . 1974 . J. Am. chem. Soc. , 96 : 7599
- Mill , T . 1971 . Proc. combust. Inst. , 13 : 237
- Chan , W-T , Pritchard , HO and Hamilton , IP . 1999 . Phys. Chem. chem. Phys. , 1 : 3715
- Baldwin , RR , Dean , CE and Walker , RW . 1986 . J. chem. Soc. Perkin Trans. II , 82 : 1445
- Miller , JA and Klippenstein , SJ . 2001 . Int. J. chem. Kinetics , 33 : 654
- Wong , BM , Matheu , DM and Green , WH Jr . 2003 . J. phys. Chem. A , 107 : 6206
- Matheu , DM , Green , WH and Grenda , JM . 2003 . Int. J. chem. Kinetics , 35 : 95
- Matheu , DM , Dean , AM , Grenda , JM and Green , WH Jr. 2003 . J. phys. Chem. A , 107 : 8552
- Sumathi R Green WH 2004 in preparation
- Amsden AA 1997 KIVA-3V: A Block-Structured KIVA Program for Engines with Vertical or Canted Valves, Report LA-13313-MS Los Alamos NM Los Alamos National Laboratory
- Schwer , DA , Tolsma , JE , Green , WH and Barton , PI . 2002 . Combust. Flame , 128 : 270
- Oakley A Zhao H Ladommatos N 2001 SAE Technical Paper 2001-01-1030 Warrendale PA Society of Automotive Engineers, Inc.
- Curran HJ Pitz WJ 2003 private communication
- Kraft , M , Maigaard , P , Mauss , F , Christensen , M and Johansson , B . 2000 . Proc. combust. Inst. , 28 : 1195
- Kaiser , EW , Yang , J , Culp , T , Xu , N and Maricq , MM . 2002 . Int. J. engine Res. , 3 : 185
- For technical details on the implementation of B3LYP in GAUSSIAN see http://www.gaussian.com/g_ur/k_dft.htm
- Lee , C , Yang , W and Parr , RG . 1988 . Phys. Rev. B , 37 : 785
- Becke , AD . 1993 . J. chem. Phys. , 98 : 5648
- Montgomery , JA Jr. , Frisch , MJ , Ochterski , JW and Petersson , GA . 2000 . J. chem. Phys. , 112 : 6532
- Johnston HS 1966 Gas Phase Reaction Rate Theory New York Ronald
- Sumathi , R , Carstensen , HH and Green , WH . 2001 . J. phys. Chem. A , 105 : 6910
- Oakley A Zhao H Ladommatos N 2001 SAE Technical Paper 2001-01-3606 Warrendale PA Society of Automotive Engineers, Inc.
- Sumathi , R , Carstensen , HH and Green , WH . 2001 . J. phys. Chem. A , 105 : 8969
- Chan , W-T , Hamilton , IP and Pritchard , HO . 1998 . J. chem. Soc. Faraday Trans. , 94 : 2303