Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature |
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Authors: | Jun-xia Ding Guo-zhong He Liang Zhang |
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Institution: | State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China |
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Abstract: | n-Heptane is the most important straight chain paraffin in the fossil-fuel industry. In this work, pyrolysis behavior of n-heptane at high temperature is investigated by a se-ries of ReaxFF based reactive molecular dynamics simulations. Temperature effects on then-heptane pyrolysis and related products distributions have been detailedly analyzed. The simulation results indicate that the temperature effect is characterized in stages. High tem-perature can accelerate the decomposition of n-heptane, but the influence becomes small after it reaches a certain level. According to the different reaction behaviors, pyrolysis of n-heptane could be divided into three stages. The variation trends of the mass fraction evolu-tion of ethylene (C2H4), C3, and C4 calculated from reactive molecular dynamics simulations are in good agreement with the previous experimental results. The apparent activation en-ergy extracted from the first-order kinetic analysis is 53.96 kcal/mol and a pre-exponential factor is 55.34×1013 s-1, which is reasonably consistent with the experimental results. |
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Keywords: | n-Heptane Pyrolysis Temperature effect ReaxFF |
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