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Theoretical Studies of the Hydrogen Abstraction from Poly(oxymethylene) Dimethyl Ethers by O2 in Relation with Cetane Number Data
ACS Omega ( IF 3.7 ) Pub Date : 2019-11-06 , DOI: 10.1021/acsomega.9b02424
Xianming Zhang 1 , Yanping Li 1 , Yufeng Hu 2 , Jinglin Pang 1 , Yunfei Wang 1 , Zhen Wu 1
ACS Omega ( IF 3.7 ) Pub Date : 2019-11-06 , DOI: 10.1021/acsomega.9b02424
Xianming Zhang 1 , Yanping Li 1 , Yufeng Hu 2 , Jinglin Pang 1 , Yunfei Wang 1 , Zhen Wu 1
Affiliation
Poly(oxymethylene) dimethyl ethers (PODMEn, n = 2–6) are novel oxygenated compounds that can be used as promising candidates for new-generation fuels because of their excellent combustion performance. The oxidation of PODMEn (n = 2–6) is essential for the understanding of the combustion process. It is necessary to study the relationship between kinetic parameters and cetane number (CN) of PODMEn (n = 2–6). In order to predict initiation step rate constants for the oxidation of PODMEn (n = 2–6), quantum mechanical calculations are performed using M06-2X/6-311G(d,p) and B3LYP/6-311G(d,p) methods. Structural, energetic, thermodynamics, and kinetics of the automatic ignition process are assessed. The kinetic model based on the conventional transition state theory is used to calculate the initiation step reaction rate constants at 1000 K. In both M06-2X/6-311G(d,p) and B3LYP/6-311G(d,p) methods, the calculated rate constants of the hydrogen abstraction process have an excellent correlation with the experimental CN of PODMEn (n = 2–6). Our methodology presented here can be used to simulate chemical kinetics for other fuel additives.
中文翻译:
O 2与十六烷值数据相关的从聚甲醛二甲醚中提取氢的理论研究
聚(甲醛)二甲基醚(PODME n,n = 2–6)是新型的含氧化合物,由于其出色的燃烧性能,可以用作新一代燃料的有前途的候选物。PODME n(n = 2–6)的氧化对于理解燃烧过程至关重要。有必要研究动力学参数与PODME n(n = 2–6)的十六烷值(CN)之间的关系。为了预测PODME n(n= 2–6),使用M06-2X / 6-311G(d,p)和B3LYP / 6-311G(d,p)方法执行量子力学计算。评估了自动点火过程的结构,能量,热力学和动力学。使用基于常规过渡态理论的动力学模型来计算1000 K时的起始步骤反应速率常数。在M06-2X / 6-311G(d,p)和B3LYP / 6-311G(d,p)方法中,所计算出的氢提取过程的速率常数与PODME n的实验CN有极好的相关性(n = 2–6)。本文介绍的方法可用于模拟其他燃料添加剂的化学动力学。
更新日期:2019-11-19
中文翻译:
O 2与十六烷值数据相关的从聚甲醛二甲醚中提取氢的理论研究
聚(甲醛)二甲基醚(PODME n,n = 2–6)是新型的含氧化合物,由于其出色的燃烧性能,可以用作新一代燃料的有前途的候选物。PODME n(n = 2–6)的氧化对于理解燃烧过程至关重要。有必要研究动力学参数与PODME n(n = 2–6)的十六烷值(CN)之间的关系。为了预测PODME n(n= 2–6),使用M06-2X / 6-311G(d,p)和B3LYP / 6-311G(d,p)方法执行量子力学计算。评估了自动点火过程的结构,能量,热力学和动力学。使用基于常规过渡态理论的动力学模型来计算1000 K时的起始步骤反应速率常数。在M06-2X / 6-311G(d,p)和B3LYP / 6-311G(d,p)方法中,所计算出的氢提取过程的速率常数与PODME n的实验CN有极好的相关性(n = 2–6)。本文介绍的方法可用于模拟其他燃料添加剂的化学动力学。