In the context of better understanding pollutant formation from internal combustion engines, new experimental speciation data were obtained in a high‐pressure jet‐stirred reactor for the oxidation of three molecules, which are considered in surrogates of diesel fuel, n‐heptane, ethylbenzene, and n‐butylbenzene. These experiments were performed at pressures up to 10 bar, at temperatures ranging from 500 to 1 100 K, and for a residence time of 2 s. Based on results previously obtained close to the atmospheric pressure for the same molecules, the pressure effect on fuel conversion and product selectivity was discussed. In addition, for the three fuels, the experimental temperature dependence of species mole fractions was compared with simulations using recent literature models with generally a good agreement. For n‐heptane, the obtained experimental data, at 10 bar for stoichiometric mixtures, included the temperature dependence of the mole fractions of the reactants and those of 21 products. Interestingly, the formation of species previously identified as C₇ diones was found significantly enhanced at 10 bar compared with lower pressures. The oxidation of ethyl‐ and n‐butylbenzenes was investigated at 10 bar for equivalence ratios of 0.5, 1, and 2. The obtained experimental data included the temperature dependence of the mole fractions of the reactants and those of 13 products for the C₈ fuels and of 19 products for the C₁₀ one. For ethylbenzene under stoichiometric conditions, the pressure dependence (from 1 to 10 bar) of species mole fraction was also recorded and compared with simulations with more deviations obtained than for temperature dependence. For both aromatic reactants, a flow rate analysis was used to discuss the main pressure influence on product selectivities.

中文翻译：

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在压力高达10 bar的喷射搅拌反应器中对正庚烷，乙苯和正丁苯进行氧化的实验和模型研究

为了更好地了解内燃机产生的污染物，在高压喷射搅拌反应器中获得了用于氧化三种分子的新的实验形态学数据，这些数据被认为是柴油，正庚烷，乙苯，和n-丁基苯。这些实验是在最高10 bar的压力，500至1100 K的温度以及2 s的停留时间下进行的。基于先前获得的相同分子接近大气压的结果，讨论了压力对燃料转化率和产物选择性的影响。此外，对于三种燃料，物种摩尔分数的实验温度依赖性与使用最近文献模型的模拟进行了比较，总体上吻合良好。对于正庚烷，在化学计量比为10 bar的条件下获得的实验数据包括反应物和21种产物的摩尔分数的温度依赖性。有趣的是，先前鉴定为C ₇的物种的形成与较低的压力相比，发现在10 bar下二酮显着增强。在10 bar下对当量比为0.5、1和2的乙基和正丁基苯的氧化进行了研究。获得的实验数据包括反应物的摩尔分数和C ₈燃料的13种产物的摩尔分数的温度依赖性。以及C ₁₀的19种产品。对于化学计量条件下的乙苯，还记录了物种摩尔分数的压力依赖性（从1 bar到10 bar），并与模拟进行了比较，得到的偏差比温度依赖性大。对于两种芳族反应物，均使用流速分析来讨论主要压力对产物选择性的影响。