乙酸甲酯低温氧化反应动力学研究
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- 英文论文题名：The Kinetic Study of Low-temperature Oxidation of Methyl Acetate
- 论文作者：孟庆慧 ; 张李东
- 英文论文作者：Qinghui Meng ; Lidong Zhang ; National Synchrotron Radiation Laboratory ; University of Science and Technology of China
- 年：2016
- 作者机构：中国科学技术大学国家同步辐射实验室;
- 论文关键词：乙酸甲酯 ; 燃烧动力学 ; 速率常数
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十六分会：燃烧化学
- 语种：中文
- 分类号：O643.12
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十六分会 ; 燃烧化学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：137k
- 原文格式：D
- 会议级别：全国
摘要
酯类燃料是可再生资源并且是环保燃料,主要是动植物油中的长链脂肪酸单烷基酯。本文研究了酯类燃料的替代分子乙酸甲酯的低温氧化详细反应机理,这有助于更好理解实际条件下酯类燃料的低温氧化过程。物质结构及频率的优化采用了DFT-M062X/cc-pVTZ方法,乙酸甲酯自由基与O2反应系统的势能面能量采用复合高精度方法CCSD(T)/cc-pVXZ//CCSD(T)-F12/cc-pVXZ(X=D,T)方法。除此之外,通过分析ME(Master Equation)得到了与温度,压力相关的反应速率系数。多种高精度量子化学方法及动力学手段的应用可以得到一定误差范围的反应速率常数。这些参数有利于构建乙酸甲酯详细化学反应动力学模型,并且有助于酯类燃料燃烧动力学进一步发展。
Biodiesel is a renewable and friendly environment fuel with low emission pollutant. Biodiesel fuels are often produced from vegetable oils and animal fats. Accurate description of low-temperature oxidation of methyl acetate(a biodiesel surrogate) is investigated. This will be helpful to understand the chemistry of the real biodiesel fuels. In this work, the geometries and frequencies were optimized at the DFT-M062X/cc-p VTZ level. The potential energy surfaces were explored by the accurate composite CCSD(T)/cc-pVXZ//CCSD(T)-F12/cc-pV XZ(X= D, T) methods. The time-and pressure-dependent rate coefficients were calculated by solving the Master Equation. The use of multiple high level quantum chemistry and kinetics methods offers the means to provide a narrow range of consistent values for the rate constants. These investigations will be used to build a detailed combustion mechanism of methyl acetate and should provide further insight into the combustion chemistry of biodiesel.
Biodiesel is a renewable and friendly environment fuel with low emission pollutant. Biodiesel fuels are often produced from vegetable oils and animal fats. Accurate description of low-temperature oxidation of methyl acetate(a biodiesel surrogate) is investigated. This will be helpful to understand the chemistry of the real biodiesel fuels. In this work, the geometries and frequencies were optimized at the DFT-M062X/cc-p VTZ level. The potential energy surfaces were explored by the accurate composite CCSD(T)/cc-pVXZ//CCSD(T)-F12/cc-pV XZ(X= D, T) methods. The time-and pressure-dependent rate coefficients were calculated by solving the Master Equation. The use of multiple high level quantum chemistry and kinetics methods offers the means to provide a narrow range of consistent values for the rate constants. These investigations will be used to build a detailed combustion mechanism of methyl acetate and should provide further insight into the combustion chemistry of biodiesel.
引文
[1]Zhang,L.D.;Chen,Q.X.;Zhang,P.Proc.Combust.Inst.2014,35,481-489.
[2]Tan,T.;Yang,X.L.;Krauter,C.M.;Ju,Y.G.;Emily,A.C.J.Phys.Chem.2015,119(24),6377-6390.
[2]Tan,T.;Yang,X.L.;Krauter,C.M.;Ju,Y.G.;Emily,A.C.J.Phys.Chem.2015,119(24),6377-6390.