Juan-qin Li, Fan Wang, Xue-ming Cheng, Xiang-yuan Li. Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 211-219. doi: 10.1063/1674-0068/26/02/211-219
Citation: Juan-qin Li, Fan Wang, Xue-ming Cheng, Xiang-yuan Li. Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 211-219. doi: 10.1063/1674-0068/26/02/211-219

Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane

doi: 10.1063/1674-0068/26/02/211-219
Funds:  This work was supported by the National Natural Science Foundation of China (No.21103117).
  • Received Date: 2012-12-13
  • The thermal decomposition of n-heptane is an important process in petroleum industry. The theoretical investigations show that the main products are C2H4, H2, CH4, and C3H6, which agree well with the experimental results. The products populations depend strongly on the temperature. The quantity of ethylene increases quickly as the temperature goes up. The conversion of n-heptane and the mole fraction of primary products from reactive molecular dynamic and chemical kinetic modeling are compared with each other. We also investigated the pre-exponential factor and activation energy for thermal decomposition of n-heptane by kinetic analysis from the reactive force field simulations, which were extracted to be 1.78×1014 s-1 and 47.32 kcal/mol respectively.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane

doi: 10.1063/1674-0068/26/02/211-219
Funds:  This work was supported by the National Natural Science Foundation of China (No.21103117).

Abstract: The thermal decomposition of n-heptane is an important process in petroleum industry. The theoretical investigations show that the main products are C2H4, H2, CH4, and C3H6, which agree well with the experimental results. The products populations depend strongly on the temperature. The quantity of ethylene increases quickly as the temperature goes up. The conversion of n-heptane and the mole fraction of primary products from reactive molecular dynamic and chemical kinetic modeling are compared with each other. We also investigated the pre-exponential factor and activation energy for thermal decomposition of n-heptane by kinetic analysis from the reactive force field simulations, which were extracted to be 1.78×1014 s-1 and 47.32 kcal/mol respectively.

Juan-qin Li, Fan Wang, Xue-ming Cheng, Xiang-yuan Li. Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 211-219. doi: 10.1063/1674-0068/26/02/211-219
Citation: Juan-qin Li, Fan Wang, Xue-ming Cheng, Xiang-yuan Li. Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 211-219. doi: 10.1063/1674-0068/26/02/211-219

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