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Prompt Dissociations of Small Hydrocarbon Radicals

机译：迅速分解小碳氢化合物

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In combustion chemistry, it is commonly assumed that species formation and decay steps are distinct, with many thermalizing collisions occurring prior to decomposition. However, recent theoretical studies have indicated that a weakly-bound radical such as HCO dissociates so rapidly at high temperatures that the dissociation process interferes with the collisional internal energy relaxation process as it occurs within vibrational-rotational relaxation time scales. Under such conditions (T > 1000 K), "prompt" dissociation of HCO to H + CO occurs as part of the vibrational-rotational relaxation process. Simulations using detailed kinetics models revealed that laminar flame speeds for hydrocarbon and oxygenated fuels are influenced when incorporating HCO "prompt" dissociation. Alkyl and alkenyl radicals with larger density of states and low bond-dissociation energies can also be expected to exhibit non-equilibrium effects leading to "prompt" dissociations at high temperatures. In this present work, we have computed non-equilibrium factors and corresponding direct dissociation probabilities for small alkyl and alkenyl radicals (C_2H_3, C_2H_5, n-C_3H_7, i-C_3H_7). These direct dissociation probabilities were then incorporated into an in-house detailed kinetics model. The role of "prompt" dissociations of these and other radicals will be discussed in the context of the combustion simulations performed in this work.
机译：在燃烧化学中，通常假设物种形成和衰减步骤是不同的，在分解之前发生许多热化碰撞。然而，最近的理论研究表明，在解离过程干扰离解过程干扰其在振动旋转弛豫时间尺度内发生的高温下，诸如HCO的弱束缚自由基如此迅速地解离。在这种条件下（T> 1000 k），“提示”HCO与H + Co的解离作为振动旋转弛豫过程的一部分。使用详细的动力学模型的模拟显示，当结合HCO“提示”解离时，烃和含氧燃料的层状火焰速度受到影响。烷基和烯基具有较大密度的状态和低键 - 解离能量，也可以出现非平衡效应，导致高温下的“提示”解散。在本工作中，我们对小烷基和链烯基的非平衡因子和相应的直接解离概率（C_2H_3，C_2H_5，N-C_3H_7，I-C_3H_7）进行了计算的非平衡因子和相应的直接解离概率。然后将这些直接解离概率掺入内部详细的动力学模型中。在这项工作中执行的燃烧模拟的背景下，将讨论“提示”解散这些和其他基准的作用。

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