丙烷火焰中短链酸形成的模拟
Modeling of the formation of short-chain acids in propane flames
摘要：
为了更好地理解它们在燃烧系统中的潜在形成，已经开发了用于形成短链单羧酸、甲酸（HCOOH）、乙酸（CH 3COOH）、丙酸（C2 H5 COOH）和丙烯酸（C2 H3COOH））的详细动力学机制。对常压下以氮气为稀释剂的丙烷稀薄（当量比为0.9 ~ 0.48）层流预混火焰进行了模拟。发现对于火焰中的某些位置，可形成高达25 ppm的乙酸、15 ppm的甲酸和1 ppm的C3酸。模拟表明，形成的更丰富的C3酸是丙烯酸。一个相当可以接受的协议已获得了稀缺的结果，从文献中有关含氧化合物，包括醛（CH_2 O，CH_3CHO）和酸。反应途径分析表明，各酸主要由结构相似的醛衍生而来。
英文摘要：
In order to better understand their potential formation in combustion systems, a detailed kinetic mechanism for the formation of short-chain monocarboxylic acids, formic (HCOOH), acetic (CH3COOH), propionic (C2H5COOH) and propenic (C2H3COOH)) acids, has been developed. Simulations of lean (equivalence ratios from 0.9 to 0.48) laminar premixed flames of propane stabilized at atmospheric pressure with nitrogen as diluent have been performed. It was found that amounts up to 25 ppm of acetic acid, 15 ppm of formic acid and 1 ppm of C3 acid can be formed for some positions in the flames. Simulations showed that the more abundant C3 acid formed is propenic acid. A quite acceptable agreement has been obtained with the scarce results from the literature concerning oxygenated compounds, including aldehydes (CH2O, CH3CHO) and acids. A reaction pathways analysis demonstrated that each acid is mainly derived from the aldehyde of similar structure.
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