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AUTOMATIC GENERATION OF A DETAILED MECHANISM FOR THE OXIDATION OF n-DECANE

机译:自动生成正癸烷氧化的详细机理

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A single detailed kinetic mechanism for the oxidation and combustion of n-decane and n-heptane has been written by means of an automatic mechanism generator (REACTION) developed in our laboratory. It shows a good prediction of the ignition delay time versus temperature for the oxidation of n-decane at 13 and 50 bar and n-heptane at 13 and 40 bar for different equivalence ratios. The n-decane-heptane mechanism consists of a validated and recently published O_2/H_2/C_1-C_4 mechanism produced manually and a generated C_5-C_(10) set of sub-mechanisms. The mechanism includes a complete description of both n-decane and n-heptane chemistry. This mechanism has a reasonable size, 506 species and 3684 reactions, but nevertheless it has an extensive range of chemistry. This paper represents not only the validation of a specific mechanism but also a validation of the rate constants of the reaction classes used to model the oxidation of alkanes at low and high temperature.
机译:正辛烷和正庚烷的氧化和燃烧的单个详细动力学机理已经通过我们实验室开发的自动机理发生器(REACTION)编写。对于不同当量比,在13和50 bar的正癸烷和13和40 bar的正庚烷的氧化反应中,点火延迟时间相对于温度的良好预测。正癸烷/正庚烷机制由手动生产的经过验证的和最近发布的O_2 / H_2 / C_1-C_4机制以及一组生成的C_5-C_(10)子机制组成。该机理包括对正癸烷和正庚烷化学的完整描述。该机制具有合理的大小,506种和3684个反应,但化学作用范围很广。本文不仅代表了对特定机理的验证,还代表了对用于模拟低温和高温下烷烃氧化的反应类别的速率常数的验证。

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