### Abstract

In this work, propyl radical β-scission reaction kinetics and energetics were investigated using quantum chemical Gaussian-3 (G3) and complete basis set (CBS) composite energy methods. Experimental thermodynamic and kinetic data were used to assess the accuracy of these calculations. The CBS model proved to have good agreement with the experimental data, which indicates that it is a good method for studying other hydrocarbon cracking reactions involving large species. Furthermore, a kinetic model with pressure and temperature effects was proposed. For P ≤ P _{0}, k = (2.59 × 10 ^{11}) × P ^{0.40} × e ^{(-13618.16/T)}; for P > P _{0}, k = (2.70 × 10 ^{13}) Times; e ^{(-15117.33/T)}, where k is the reaction rate constant (in units of kPA), T is the pressure (in units of kPa), T is the temperature (in units of Kelvin), and the switching pressure P _{0} can be calculated as P _{0} = (1.53 × 10 ^{9}) × e ^{(-10610.24/T)}.

Original language | English (US) |
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Pages (from-to) | 530-535 |

Number of pages | 6 |

Journal | Industrial and Engineering Chemistry Research |

Volume | 45 |

Issue number | 2 |

DOIs | |

State | Published - Jan 18 2006 |

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### ASJC Scopus subject areas

- Polymers and Plastics
- Environmental Science(all)
- Chemical Engineering (miscellaneous)

### Cite this

**Kinetic modeling of the propyl radical β-scission reaction : An application of composite energy methods.** / Zheng, Xiaobo; Blowers, Paul.

Research output: Contribution to journal › Article

*Industrial and Engineering Chemistry Research*, vol. 45, no. 2, pp. 530-535. https://doi.org/10.1021/ie0508942

}

TY - JOUR

T1 - Kinetic modeling of the propyl radical β-scission reaction

T2 - An application of composite energy methods

AU - Zheng, Xiaobo

AU - Blowers, Paul

PY - 2006/1/18

Y1 - 2006/1/18

N2 - In this work, propyl radical β-scission reaction kinetics and energetics were investigated using quantum chemical Gaussian-3 (G3) and complete basis set (CBS) composite energy methods. Experimental thermodynamic and kinetic data were used to assess the accuracy of these calculations. The CBS model proved to have good agreement with the experimental data, which indicates that it is a good method for studying other hydrocarbon cracking reactions involving large species. Furthermore, a kinetic model with pressure and temperature effects was proposed. For P ≤ P 0, k = (2.59 × 10 11) × P 0.40 × e (-13618.16/T); for P > P 0, k = (2.70 × 10 13) Times; e (-15117.33/T), where k is the reaction rate constant (in units of kPA), T is the pressure (in units of kPa), T is the temperature (in units of Kelvin), and the switching pressure P 0 can be calculated as P 0 = (1.53 × 10 9) × e (-10610.24/T).

AB - In this work, propyl radical β-scission reaction kinetics and energetics were investigated using quantum chemical Gaussian-3 (G3) and complete basis set (CBS) composite energy methods. Experimental thermodynamic and kinetic data were used to assess the accuracy of these calculations. The CBS model proved to have good agreement with the experimental data, which indicates that it is a good method for studying other hydrocarbon cracking reactions involving large species. Furthermore, a kinetic model with pressure and temperature effects was proposed. For P ≤ P 0, k = (2.59 × 10 11) × P 0.40 × e (-13618.16/T); for P > P 0, k = (2.70 × 10 13) Times; e (-15117.33/T), where k is the reaction rate constant (in units of kPA), T is the pressure (in units of kPa), T is the temperature (in units of Kelvin), and the switching pressure P 0 can be calculated as P 0 = (1.53 × 10 9) × e (-10610.24/T).

UR - http://www.scopus.com/inward/record.url?scp=31544469829&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=31544469829&partnerID=8YFLogxK

U2 - 10.1021/ie0508942

DO - 10.1021/ie0508942

M3 - Article

AN - SCOPUS:31544469829

VL - 45

SP - 530

EP - 535

JO - Industrial & Engineering Chemistry Product Research and Development

JF - Industrial & Engineering Chemistry Product Research and Development

SN - 0888-5885

IS - 2

ER -