Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD

Fuel(2018)

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摘要
•Pyrolysis reactivity differences of two RP-1 models were evaluated by ReaxFF MD.•A 3-component surrogate model and a complex 24-component model were employed.•Versatile ring opening pathways in the 24-component model have been revealed.•Reaction pathway differences for formation of 2-methylpropene, dienes, cyclohexenes.•An alternative approach for evaluating comprehensive reactivity in fuel pyrolysis.
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关键词
ReaxFF MD,RP-1 surrogate,Multi-component model,Pyrolysis reaction pathways,Reactivity evaluation
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