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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Kinetic, Mechanistic, and Modeling Study of the OH-Radical-Initiated Oxidation of Di-n-butoxymethane (DNBM)
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Kinetic, Mechanistic, and Modeling Study of the OH-Radical-Initiated Oxidation of Di-n-butoxymethane (DNBM)

机译：OH自由基引发的二正丁氧基甲烷（DNBM）的动力学，机理和建模研究

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FTIR product studies of the OH-radical-initiated oxidation of di-n-butoxymethane (DNBM) in the presence of NO_x were performed in an indoor photoreactor and in the outdoor simulation chamber EUPHORE in Valencia, Spain. The reaction products observed in both reaction chambers were n-butoxymethyl formate (NBMF), propionaldeyhde, and di-n-butyl carbonate (DNBC). In the indoor reactor yields for NBMF and propionaldeyhde of 77 ± 15 and 78 ± 16 mol % were obtained in the system DNBM/MeONO/NO_x/air/hv and 88 ± 18 and 69 ± 14 mol % in the system DNBM/H_2O_2/NO_x/air/hv, respectively. In the outdoor chamber, yields of 80 ± 8 and 44 ± 11 mol % were obtained after sunlight irradiation of a DNBM/NO_x/HONO/air mixture. For di-n-butyl carbonate (DNBC), an upper limit of ≤ 10 mol % was estimate for both reaction chambers. In the indoor photoreactor small amounts of n-butyl formate (NBF) and n-butoxymethyl butyrate (NBMB) were also detected with upper limits of 3 mol % for each compound. Bimolecular rate coefficients for the reactions of NBMF and DNBC with OH radicals were determined in the indoor photoreactor using the relative rate technique. Values of k_(OH + NBMF) = (8.00 ± 0.91) * 10~(-12) cm~3 s~(-1) and k_(OH + DNBC) = (7.07 ± 1.64) * 10~(-12) cm~3 s~(-1) were obtained. NBMF was synthesized and authentic samples were used for calibration. A photochemical mechanism was developed to describe the OH-initiated degradation of di-n-butoxymethane (DNBM) in the presence of NO_x. The reaction scheme was tested by comparison of computer box model calculations and experimental data. Experimentally obtained and modeled concentration-time profiles for selected reactants are in excellent agreement.
机译：在西班牙瓦伦西亚的室内光反应器和室外模拟室EUPHORE中，进行了NO_x存在下OH自由基引发的二正丁氧基甲烷（DNBM）的FTIR产物研究。在两个反应室中观察到的反应产物为甲酸正丁氧基甲酯（NBMF），丙二醛和碳酸二正丁酯（DNBC）。在室内反应器中，在DNBM / MeONO / NO_x / air / hv系统中，NBMF和丙醛的收率分别为77±15和78±16 mol％，在DNBM / H_2O_2 /中的产率为88±18和69±14 mol％。分别为NO_x / air / hv。在室外室中，在日光照射下DNBM / NO_x / HONO /空气混合物后，产率为80±8和44±11 mol％。对于碳酸二正丁酯（DNBC），两个反应室的上限估计≤10 mol％。在室内光反应器中，还检测到少量的甲酸正丁酯（NBF）和丁酸正丁氧基甲基酯（NBMB），每种化合物的上限为3 mol％。使用相对速率技术在室内光反应器中确定NBMF和DNBC与OH自由基反应的双分子速率系数。 k_（OH + NBMF）的值=（8.00±0.91）* 10〜（-12）cm〜3 s〜（-1），k_（OH + DNBC）的值是（7.07±1.64）* 10〜（-12）获得了cm〜3 s〜（-1）。合成了NBMF，并使用真实的样品进行校准。建立了光化学机理来描述在NO_x存在下OH引发的二正丁氧基甲烷（DNBM）降解。通过比较计算机箱模型计算和实验数据来测试反应方案。通过实验获得和建模的所选反应物浓度-时间曲线非常吻合。

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