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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Oxidation of ethyne and but-2-yne. 2. Master equation simulations
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Oxidation of ethyne and but-2-yne. 2. Master equation simulations

机译：乙炔和丁-2-炔的氧化。 2.主方程模拟

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The aim of this study is to improve understanding of the tropospheric oxidation of ethyne (acetylene, C2H2) and but-2-yne, which takes place in the presence of HO and O-2. The details of the potential energy hypersurface have been discussed in a previous article [Maranzana et al., J. Phys. Client. A 2008, 112, XXXX]. For both molecules, the initial addition of HO radical to the triple bond is followed by addition of O-2 to form peroxyl radicals. In both reaction systems, the peroxyl radicals take two isomeric forms, E1 and E2 for ethyne and e1 and e2 for but-2-yne. Energy transfer parameters (alpha = 250 cm(-1)) for the ethyne system were obtained by simulating laboratory data for N-2 buffer gas, where O-2 was not present. In simulations of C2H2 + HO when O-2 is present, E1 reacts completely and E2 reacts almost completely, before thermalization. Radical El produces formic acid (similar to 44%) and E2 gives glyoxal (similar to 53%), in quite good agreement with experiments. For but-2-yne, pressure-dependent laboratory data are too scarce to obtain energy transfer parameters directly, so simulations were carried out for a range of values: alpha = 200-900 cm(-1). Excellent agreement with the available experimental yields at atmospheric pressure was obtained with (X = 900 cm(-1). Two reaction channels are responsible for acetic acid formation, but one is clearly dominant. Biacetyl is produced by reactions of e1 and, to a minor extent, e2. The peroxyl radical e2 leads to less than 8% of all products. Vinoxyl radical (which has been reported in experiments involving C2H2 + HO) and products of its reactions are predicted to be negligible under atmospheric conditions.
机译：这项研究的目的是增进对乙炔（乙炔，C2H2）和丁-2-炔的对流层氧化的理解，这在HO和O-2的存在下发生。势能超表面的细节已在先前的文章中讨论过[Maranzana等人，J。Phys。客户。 A 2008，112，XXXX]。对于两个分子，首先将HO自由基加至三键，然后加O-2形成过氧自由基。在两个反应系统中，过氧自由基均具有两种异构形式，乙炔为E1和E2，而丁-2-炔为e1和e2。乙炔系统的能量转移参数（alpha = 250 cm（-1））是通过模拟N-2缓冲气体（不存在O-2）的实验室数据而获得的。在模拟O2存在时的C2H2 + HO中，在热化之前，E1会完全反应，E2几乎会完全反应。自由基E1产生甲酸（约占44％），E2产生乙二醛（约占53％），与实验相当吻合。对于But-2-yne，依赖于压力的实验室数据太少而无法直接获得能量传递参数，因此对以下值范围进行了模拟：alpha = 200-900 cm（-1）。在（X = 900 cm（-1）的条件下，获得了与大气压下可获得的实验产率的极佳一致性。两个反应通道负责乙酸的形成，但是一个明显地占主导地位。联乙酰是通过e1和e2。过氧自由基e2导致所有产物的不到8％。乙烯基自由基（在涉及C2H2 + HO的实验中已有报道）及其反应产物在大气条件下可忽略不计。

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