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首页> 外文会议>US Combustion Meeting >New and realistic pathways from cyclopentadiene (CPD) to naphthalene, phenanthrene, and other soot precursors
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New and realistic pathways from cyclopentadiene (CPD) to naphthalene, phenanthrene, and other soot precursors

机译：来自环戊二烯（CPD）至萘，菲和其他烟灰前体的新的和现实途径

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In this study, quantum chemical calculations have been used to locate and quantify realistic pathways and kinetic rates for the formation of naphthalene, phenanthrene, and other soot precursors from cyclopentadiene. Pressure dependence is incorporated as relevant. Many kinetic mechanisms simplify the formation of naphthalene to the single global rate cyC_5H_5+cyC_5H_5=>C_(10)H_8+H+H. However, we find that at high temperatures the activated path is preferred but jumps only as far as cyC_5H_5+cyC_5H_5=>C_(10)H_9+H while, at lower pyrolytic condition temperatures, radical hydrogen abstraction from C_(10)H_(10) becomes the preferred route of formation of C_(10)H_9. This result is principally interesting in that it shifts the overall radical balance for the formation of naphthalene from "2 in, 2 out" to "3 in, 1 out", a net reduction in the system reactivity for each molecule formed. Paired hydrogen donation and abstraction was similarly investigated as a route to circumvent the high barrier along the path to phenanthrene formation from cyC_5H_5 addition to naphthalene. Addition of this route yielded an order of magnitude increase in phenanthrene predicted by CHEMKIN simulation of the submechanism, but the predicted phenanthrene formation rate was still lower than what is observed experimentally. Inclusion of the improved naphthalene formation mechanism gives naphthalene production rates comparable to experimental values. A CHEMKIN formatted kinetic submechanism including all studied rates is provided for use in future kinetic modeling studies.
机译：在该研究中，量子化学计算已被用于定位和量化来自环戊二烯的萘，菲和其他烟灰前体的形成的现实途径和动力速率。压力依赖性被纳入相关性。许多动力学机制简化了萘的形成，以单个全局速率cyc_5H_5 + CYC_5H_5 => C_（10）H_8 + H + H。但是，我们发现在高温下，活化的路径优选，但仅跳跃至CyC_5H_5 + CYC_5H_5 => C_（10）H_9 + H，虽然在较低的热解状况温度下，来自C_（10）H_的根本氢气抽取（10 ）成为C_（10）H_9的优选形成途径。该结果主要是有趣的，因为它将萘从“2英寸2中”形成为“3中”，为“3中的3 in，1输出”，对每个分子的系统反应性的净降低。同样地研究成对的氢捐赠和抽象作为沿着亚萘的CYC_5H_5的菲苯甲烷的路径绕过高屏障的途径。该途径的添加产生了由Subschath仿真预测的菲丙烯的数量级增加，但预测的菲形成率仍然低于实验观察的菲。包含改进的萘形成机制使萘生产率与实验值相当。在未来的动力学建模研究中提供包括所有研究的Chemkin格式的动力学掌握，包括所有研究的速率。

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