Predictive Kinetics: A New Approach for the 21st Century

Advances in Chemical Engineering - Tập 32 - Trang 1-50 - 2007
William H. Green1
1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

Tài liệu tham khảo

Aghalayam, 2000, AIChE J., 46, 2017, 10.1002/aic.690461013 Bennett, 2000, Combust. Flame, 123, 522, 10.1016/S0010-2180(00)00158-9 Benson, 1976 Berger, 1984, J. Comput. Phys., 53, 484, 10.1016/0021-9991(84)90073-1 Bernan, 1989 Bhattacharjee, 2003, Combust. Flame, 135, 191, 10.1016/S0010-2180(03)00159-7 Blurock, 1995, J. Chem. Inf. Comput. Sci., 35, 67, 10.1021/ci00025a032 Blurock, 2004, J. Chem. Inf. Comput. Sci., 44, 1336, 10.1021/ci0341518 Blurock, 2004, J. Chem. Inf. Comput. Sci., 44, 1348, 10.1021/ci034153s Bozzelli, 1997, Int. J. Chem. Kinet., 29, 161, 10.1002/(SICI)1097-4601(1997)29:3<161::AID-KIN2>3.0.CO;2-S Broadbelt, 1994, Ind. Eng. Chem. Res., 33, 790, 10.1021/ie00028a003 Brown, P. N., Byrne, G. D., and Hindmarsh, A. C. SIAM J. Sci. Stat. Comput. 1038–1064 (1989). Buda, 2006, Energy Fuels, 20, 1450, 10.1021/ef060090e Caracotsios, 1995, Comput. Chem. Eng., 19, 1019, 10.1016/0098-1354(94)00090-B Chang, 2000, Zeitschrift fuer Physikalische Chemie (Muenchen), 214, 1533, 10.1524/zpch.2000.214.11.1533 Chen, 1988, Combust. Sci. Technol., 57, 89, 10.1080/00102208808923945 Chevalier, 1990, Berichte der Bunsen-Gesellschaft, 94, 1362, 10.1002/bbpc.199000033 Chinnick, 1988, Chemom. Intell. Lab. Syst., 5, 39, 10.1016/0169-7439(88)80125-4 Dean, 1985, J. Phys. Chem., 89, 4600, 10.1021/j100267a038 Dente, 1979, Comput. Chem. Eng., 3, 61, 10.1016/0098-1354(79)80013-7 DiMaio, 1992, Chem. Eng. Sci., 47, 2713, 10.1016/0009-2509(92)87118-A Feeley, 2004, J. Phys. Chem. A, 108, 9573, 10.1021/jp047524w Feng, 2004, Biophys. J., 86, 1270, 10.1016/S0006-3495(04)74201-0 Forst, 1973 Frenklach, 1992, Prog. Energy Combust. Sci., 18, 47, 10.1016/0360-1285(92)90032-V Gear, 1971, Commun. ACM, 14, 176, 10.1145/362566.362571 Glaude, 2002, Energy Fuels, 16, 1186, 10.1021/ef020025e Hillewaert, 1988, AIChE J., 34, 17, 10.1002/aic.690340104 Kee, R. J., Rupley, F. M., and Miller, J. A. Sandia National Laboratories, Livermore, CA, USA (1989). Kojima, 1994, Combust. Flame, 99, 87, 10.1016/0010-2180(94)90084-1 Lay, 1997, Chem. Phys. Lett., 268, 175, 10.1016/S0009-2614(97)00168-1 Lay, 1997, J. Phys. Chem. A, 101, 9505, 10.1021/jp972103i Lay, 1995, J. Phys. Chem., 99, 14514, 10.1021/j100039a045 Lay, 1997, J. Phys. Chem. A, 101, 2471, 10.1021/jp9629497 Li, 2002, Chem. Eng. Sci., 57, 4445, 10.1016/S0009-2509(02)00417-7 MacNeice, 2000, Comput. Phys. Commun., 126, 330, 10.1016/S0010-4655(99)00501-9 Maly, 1996, Appl. Numer. Math., 20, 57, 10.1016/0168-9274(95)00117-4 Matheu, D. M. Thesis, PhD. Dissertation Massachusetts Institute of Technology (2003). Matheu, 2003, J. Phys. Chem. A, 107, 8552, 10.1021/jp0345957 Matheu, 2003, Int. J. Chem. Kinet., 35, 95, 10.1002/kin.10106 Matheu, 2005, J. Phys. Chem. A, 109, 5332, 10.1021/jp0451804 Matheu, 2005, J. Phys. Chem. A, 109, 5343, 10.1021/jp0451647 Melius, 2000, J. Phys. Chem. A, 104, 2168, 10.1021/jp9914370 Milford, 1992, Environ. Sci. Technol., 26, 1179, 10.1021/es50002a606 Moskaleva, 2000, Proc. Combust. Inst., 28, 2393, 10.1016/S0082-0784(00)80652-9 Oezyurt, 2005, Ind. Eng. Chem. Res., 44, 1804, 10.1021/ie0494061 Oluwole, 2006, Combust. Flame, 146, 348, 10.1016/j.combustflame.2006.02.009 Oluwole, 2007, Combust. Theor. Model., 11, 127, 10.1080/13647830600924601 Peters, 1993 Petway, S. V. Application of Automatic Reaction Model Generation to Chlorine-Initiated Neopentane Oxidation, (Poster Presentation) 6th International Conference on Chemical Kinetics, NIST (Gaithersburg, MD) (2005). Petzold, L. R. Report SAND82-8637. Sandia National Laboratories (1982). Phenix, 1998, Combust. Flame, 112, 132, 10.1016/S0010-2180(97)81762-2 Pope, 1997, Combust. Theor. Model., 1, 41, 10.1080/713665229 Prickett, 1997, Comput. Chem. Eng., 21, 1219, 10.1016/S0098-1354(97)00002-1 Prickett, 1997, Comput. Chem. Eng., 21, 1237, 10.1016/S0098-1354(97)00003-3 Prickett, 1997, Comput. Chem. Eng., 21, 1325, 10.1016/S0098-1354(97)00004-5 Quann, 1992, Ind. Eng. Chem. Res., 31, 2483, 10.1021/ie00011a013 Ranzi, 1995, Combust. Flame, 102, 179, 10.1016/0010-2180(94)00253-O Ratkiewicz, 2006, Int. J. Quantum Chem., 106, 244, 10.1002/qua.20748 Ritter, 1991, Int. J. Chem. Kinet., 23, 767, 10.1002/kin.550230903 Ruscic, 2004, J. Phys. Chem. A, 108, 9979, 10.1021/jp047912y Schwer, 2003, Combust. Flame, 133, 451, 10.1016/S0010-2180(03)00045-2 Schwer, 2003, Combust. Theor. Model, 7, 383, 10.1088/1364-7830/7/2/310 Schwer, 2002, Combust. Flame, 128, 270, 10.1016/S0010-2180(01)00352-2 Shenvi, 2002, J. Phys. Chem. A, 106, 12315, 10.1021/jp021762e Singer, 2006, J. Global Optim., 34, 159, 10.1007/s10898-005-7074-4 Sirdeshpande, 2001, AIChE J., 47, 2461, 10.1002/aic.690471110 Song, J. Thesis, PhD. Dissertation Massachusetts Institute of Technology (2004). Song, 2002, Chem. Eng. Sci., 57, 4475, 10.1016/S0009-2509(02)00416-5 Song, J., Sumathi, R., Green, W. H., and Van Geem, K. Int. J. Chem. Kinet. (submitted, under revision). Stein, 1973, J. Chem. Phys., 58, 2438, 10.1063/1.1679522 Stein, 1974, J. Chem. Phys., 60, 908, 10.1063/1.1681167 Sumathi, R., and Green, W. H. Jr. Theor. Chem. Acc. 108, 187–213 (2002). Susnow, 1997, J. Phys. Chem. A, 101, 3731, 10.1021/jp9637690 Taatjes, 2006, J. Phys. Chem. A, 110, 4299, 10.1021/jp056997f Tolsma, 2000, Ind. Eng. Chem. Res., 39, 1826, 10.1021/ie990734o Tomlin, 1997, Compr. Chem. Kinet., 35, 293, 10.1016/S0069-8040(97)80019-2 Tonse, 1999, Isr. J. Chem., 39, 97, 10.1002/ijch.199900010 Townsend, 2004, Science, 306, 1158, 10.1126/science.1104386 Truhlar, 1996, J. Phys. Chem., 100, 12771, 10.1021/jp953748q Van Geem, 2006, AIChE J., 52, 718, 10.1002/aic.10655 Venkatesh, 1997, AIChE J., 43, 1331, 10.1002/aic.690430522 Vuilleumier, 1997, Environ. Sci. Technol., 31, 1206, 10.1021/es960727g Warth, 2000, Comput. Chem., 24, 541, 10.1016/S0097-8485(99)00092-3 Wilk, 1995, Ind. Eng. Chem. Res., 34, 2285, 10.1021/ie00046a010 Yelvington, 2004, Combust. Sci. Technol., 176, 1243, 10.1080/00102200490457420 Yu, 2004, J. Am. Chem. Soc., 126, 12685, 10.1021/ja048333+ Zachariah, 1998, Bond-additivity correction of ab initio computations for accurate prediction of thermochemistry, Comput. Thermochem., 677, 162, 10.1021/bk-1998-0677.ch009 Zarth, C., Tirtowidjojo, M., and West, D. Annual Meeting Archive – American Institute of Chemical Engineers, Indianapolis, IN, United States (November 3–8, 2002), pp. 2627–2646 (2002).