A computational study on the kinetics of unimolecular reactions of ethoxyethylperoxy radicals employing CTST and VTST

Proceedings of the Combustion Institute - Tập 35 Số 1 - Trang 161-169 - 2015
Yasuyuki Sakai1, Hiromitsu Ando1, Harish Kumar Chakravarty2, Heinz Pitsch3, Ravi X. Fernandes4
1Graduate School of Engineering, University of Fukui, 3-9-1 Bunkyo, Fukui 910-8507, Japan
2Physico Chemical Fundamentals of Combustion, RWTH Aachen University, Templergraben 55, Aachen D52056, Germany
3Institut für Technische Verbrennung, RWTH Aachen University, Templergraben 64, D52056 Aachen, Germany
4Physikalisch-Technische Bundesanstalt, Bundesallee 100, Braunschweig, D38116, Germany

Tóm tắt

Từ khóa


Tài liệu tham khảo

Bailey, 1997, SAE Tech. Paper, 972972

F. Mohannan, N. Kapilan, R.P. Reddy, SAE Tech. Paper, 2003, 2003–01-0760.

G. Nagarajan, N.K. MillerJothi, S.A. Renganarayana, SAE Tech. Paper, 2004, 2004–28-0020.

Yasunaga, 2008, Chem. Phys. Lett., 451, 192, 10.1016/j.cplett.2007.11.097

Laidler, 1964, Proc. Royal Soc. A, 278, 505, 10.1098/rspa.1964.0079

Laidler, 1964, Proc. Royal Soc. A, 278, 517, 10.1098/rspa.1964.0080

Yasunaga, 2010, J. Phys. Chem. A, 114, 9098, 10.1021/jp104070a

Long, 1962, Trans. Faraday Soc., 58, 1403, 10.1039/tf9625801403

Rebbert, 1952, J. Chem. Phys., 20, 574, 10.1063/1.1700495

Tranter, 2001, Phys. Chem. Chem. Phys., 3, 4722, 10.1039/b105462g

Ogura, 2007, Phys. Chem. Chem. Phys., 9, 5133, 10.1039/b706388a

Di Tommaso, 2011, Phys. Chem. Chem. Phys., 13, 14636, 10.1039/c1cp21357a

Di Tommaso, 2012, J. Phys. Chem. A, 116, 9010, 10.1021/jp300356v

Zádor, 2011, Prog. Energy Combust. Sci., 37, 371, 10.1016/j.pecs.2010.06.006

Montgomery, 1999, J. Chem. Phys., 110, 2822, 10.1063/1.477924

Montgomery, 2000, J. Phys. Chem., 112, 6532, 10.1063/1.481224

M.J. Frisch, G.W. Trucks, H. B. Schlegel, et al., Gaussian 09, Revision A.02, Gaussian Inc, Wallingford CT, 2004.

Werner, 1996, Mol. Phys., 89, 645, 10.1080/002689796173967

Celani, 2000, J. Chem. Phys., 112, 5546, 10.1063/1.481132

Roos, 1995, Chem. Phys. Lett., 245, 215, 10.1016/0009-2614(95)01010-7

Werner, 2012, WIREs Comput. Mol. Sci., 2, 242, 10.1002/wcms.82

H.-J. Werner, P.J. Knowles, G. Knizia, et al., MOLPRO, version 2012.1, a package of ab initio programs. <http://www.molpro.net>.

A. Miyoshi, GPOP program suite. <http://www.frad.t.u-tokyo.ac.jp/~miyoshi/gpop/> (Rev. 15.07.13).

Garrett, 1979, J. Phys. Chem., 83, 2921, 10.1021/j100485a023

Pitzer, 1942, J. Chem. Phys., 10, 428, 10.1063/1.1723744

Miyoshi, 2010, Int. J. Chem. Kinet., 42, 273, 10.1002/kin.20478

Miyoshi, 2011, J. Phys. Chem. A, 115, 3301, 10.1021/jp112152n

Pitzer, 1946, J. Chem. Phys., 14, 239, 10.1063/1.1932193

A. Miyoshi, BEx1D software. <http://www.frad.t.u-tokyo.ac.jp/~miyoshi/bex1d/> (Rev. 12.03.12).

Villano, 2012, J. Phys. Chem. A, 116, 5068, 10.1021/jp3023887