Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
Using ab initio theoretical calculations, we present
analysis of fragmentation process. The analysis is performed in two
steps. The first step is calculation of fragmentation energies by ab
initio calculations. The second step is application of the energies to
kinetic description of process. The energies of fragments are
presented in this paper. The kinetics of fragmentation process can be
described by numerical models. The method for kinetic analysis is
described in this paper. The result - composition of fragmentation
products - will be calculated in future. The results from model can be
compared to the concentrations of fragments from mass spectrum.
[1] A. Al Mahmoud AlSheikh, J. Ž├¡dek, F. Kr─ìma, "The calculation of
fragmentation energy of organometallic compounds by using ab initio
method," Chem Papers, vol. 105, pp. 893-894, 2011.
[2] W. C. Eckhoff, G. E. Scuseria, "A theoretical study of the C2
fragmentation energy of C60 and C70," Chem. Phys. Lett. J., vol. 216,
no. 3-6, pp. 399-404, Dec. 1993.
[3] J. Y. Yi, J. Bernholc, "Isomerization of C60 fullerenes," J. Chem.
Phys., vol. 96, no. 11, pp. 8634-8636, Dec. 1992.
[4] R E. Stanton, "Fullerene structure and reactions: MNDO calculations,"
J. Chem. Phys., vol. 96, no. 1, pp. 111-118, Jan. 1992.
[5] C.H. Xu, G. E. Scuseria, "Tight-binding molecular dynamics
simulations of fullerene annealing and fragmentation," Phys. Rev. Lett..,
vol. 72, no. 5, pp. 669-672, Jan. 1994.
[6] B. L. Zhang, C.H. Xu, C. Z. Wang, C. T. Chan, K. M. Ho, "Systematic
study of structures and stabilities of fullerenes," Phys. Rev. B, vol. 46,
no. 11, pp. 7333-7336, Sep. 1992.
[7] A. D. Boese, G. E. Scuseria, "C2 fragmentation energy of C60 revisited:
theory disagrees with most experiments," Chem. Phys. Lett. J., vol. 294,
no. 1-3, pp. 233-236, Sep. 1998.
[8] J. McMurry, Organic chemistry, 2008, pp. 410-411.
[9] D. C. Young, Computational chemistry, 2001, pp. 338-339.
[10] H.-J. Werner, P. J. Knowles, Molpro user's manual version 2010.1.
[11] L. Partanen, Introduction to computational chemistry, Exercise I:
structure and electronic energy of a small molecule.
[12] H.-J. Werner, P. J. Knowles, Getting started with Molpro version
2010.1.
[13] D. L. Bunker, B. Garrett, T. Kleindienst, G. S. Long III, "Discrete
simulation methods in combustion kinetics," Combust Flame, vol. 23,
no. 3, pp. 373-379, Dec. 1974.
[14] D. T. Gillespie, "A general method for numerically simulating the
stochastic time evolution of coupled chemical reactions," J. Comput.
Phys., vol. 22, no. 4, pp. 403-434, Apr. 1976.
[15] Central Connecticut State University, Department of Chemistry &
Biochemistry,
http://www.chemistry.ccsu.edu/glagovich/teaching/316/ms%20(old)/alk
ane-straight.html.
[1] A. Al Mahmoud AlSheikh, J. Ž├¡dek, F. Kr─ìma, "The calculation of
fragmentation energy of organometallic compounds by using ab initio
method," Chem Papers, vol. 105, pp. 893-894, 2011.
[2] W. C. Eckhoff, G. E. Scuseria, "A theoretical study of the C2
fragmentation energy of C60 and C70," Chem. Phys. Lett. J., vol. 216,
no. 3-6, pp. 399-404, Dec. 1993.
[3] J. Y. Yi, J. Bernholc, "Isomerization of C60 fullerenes," J. Chem.
Phys., vol. 96, no. 11, pp. 8634-8636, Dec. 1992.
[4] R E. Stanton, "Fullerene structure and reactions: MNDO calculations,"
J. Chem. Phys., vol. 96, no. 1, pp. 111-118, Jan. 1992.
[5] C.H. Xu, G. E. Scuseria, "Tight-binding molecular dynamics
simulations of fullerene annealing and fragmentation," Phys. Rev. Lett..,
vol. 72, no. 5, pp. 669-672, Jan. 1994.
[6] B. L. Zhang, C.H. Xu, C. Z. Wang, C. T. Chan, K. M. Ho, "Systematic
study of structures and stabilities of fullerenes," Phys. Rev. B, vol. 46,
no. 11, pp. 7333-7336, Sep. 1992.
[7] A. D. Boese, G. E. Scuseria, "C2 fragmentation energy of C60 revisited:
theory disagrees with most experiments," Chem. Phys. Lett. J., vol. 294,
no. 1-3, pp. 233-236, Sep. 1998.
[8] J. McMurry, Organic chemistry, 2008, pp. 410-411.
[9] D. C. Young, Computational chemistry, 2001, pp. 338-339.
[10] H.-J. Werner, P. J. Knowles, Molpro user's manual version 2010.1.
[11] L. Partanen, Introduction to computational chemistry, Exercise I:
structure and electronic energy of a small molecule.
[12] H.-J. Werner, P. J. Knowles, Getting started with Molpro version
2010.1.
[13] D. L. Bunker, B. Garrett, T. Kleindienst, G. S. Long III, "Discrete
simulation methods in combustion kinetics," Combust Flame, vol. 23,
no. 3, pp. 373-379, Dec. 1974.
[14] D. T. Gillespie, "A general method for numerically simulating the
stochastic time evolution of coupled chemical reactions," J. Comput.
Phys., vol. 22, no. 4, pp. 403-434, Apr. 1976.
[15] Central Connecticut State University, Department of Chemistry &
Biochemistry,
http://www.chemistry.ccsu.edu/glagovich/teaching/316/ms%20(old)/alk
ane-straight.html.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:64505", author = "Amer Al Mahmoud Alsheikh and Jan Žídek and František Krčma", title = "Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation", abstract = "Using ab initio theoretical calculations, we present
analysis of fragmentation process. The analysis is performed in two
steps. The first step is calculation of fragmentation energies by ab
initio calculations. The second step is application of the energies to
kinetic description of process. The energies of fragments are
presented in this paper. The kinetics of fragmentation process can be
described by numerical models. The method for kinetic analysis is
described in this paper. The result - composition of fragmentation
products - will be calculated in future. The results from model can be
compared to the concentrations of fragments from mass spectrum.", keywords = "Ab initio, Density functional theory, Fragmentation
energy, Geometry optimization.", volume = "6", number = "11", pages = "1101-4", }