共查询到15条相似文献,搜索用时 343 毫秒
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采用量子化学半经验AM1和从头算(HF/6-31G(d,p))方法研究了气相乙酸酐热分解反应的反应机理。该反应经过一个六员环过渡态按照协同机理而形成产物。采用MP2方法计算的活化位垒为180KJ/mol。在微正则系综过渡态理论的基础上计算了该反应的速率常数,计算结果与实验值可很好的吻合。 相似文献
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《工程热物理学报》2017,(2)
采用量子化学密度泛函理论中B3LYP方法,研究了单质汞在卤素改性活性炭表面的氧化反应机理。选定七环锯齿形苯环簇为活性炭表面模型,设计了两种卤素改性活性炭模型X-AC和X-AC-X(X=Cl、Br、I)。通过得到氧化反应过程的过渡态,明确了氧化反应过程,并计算单质汞在改性活性炭表面的吸附能和氧化反应的能垒。研究结果表明:单质汞在负载三种不同卤素原子活性炭表面的吸附能的大小顺序均为:ClBrI,且从吸附强度角度分析,氯改性活性炭表面对单质汞的吸附最稳定。单质汞在负载三种不同卤素原子活性炭表面发生氧化反应的能垒大小顺序均为:ClBrI,且从反应发生难易角度分析,碘改性活性炭表面对单质汞的氧化反应最容易发生。单质汞在改性活性炭表面氧化反应的难易顺序可以正确解释改性活性炭脱除单质汞的实验现象。研究单质汞在改性活性炭表面氧化反应过程中的能垒,对于正确全面揭示改性活性炭脱除单质汞机理至关重要。 相似文献
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M. Gharebaghi K.J. Hughes R.T.J. Porter M. Pourkashanian A. Williams 《Proceedings of the Combustion Institute》2011,33(2):1779-1786
In this study, a mechanism for mercury chlorination in flue gases resulting from the combustion of pulverised coal has been presented. Arrhenius parameters of the gas-phase elementary reactions in the Hg–Cl sub-mechanism have been updated and are mainly based on recent experimental and quantum mechanical rate determinations. The mechanism is validated by comparison to accurate experimental data that is unbiased by Hg oxidation in the impinger solutions of aqueous chemistry methods. Solid-phase retention of Hg0 has been studied in parallel to char combustion; the heterogeneous model describes condensation of mercury on fly ash particles. The combined homogeneous–heterogeneous model predictions show comparable trends to those of power plant data. This approach aims to provide an improved prediction of mercury speciation from coal-fired power plants and to shed light on the chemical kinetic changes encountered during oxy-coal operation. 相似文献
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《Combustion Theory and Modelling》2013,17(2):417-433
This study used a numerical model to investigate the combustion process in a premixed iso-octane homogeneous charge compression ignition (HCCI) engine. The engine was a supercharged Cummins C engine operated under HCCI conditions. The CHEMKIN code was implemented into an updated KIVA-3V code so that the combustion could be modelled using detailed chemistry in the context of engine CFD simulations. The model was able to accurately simulate the ignition timing and combustion phasing for various engine conditions. The unburned hydrocarbon emissions were also well predicted while the carbon monoxide emissions were under predicted. Model results showed that the majority of unburned hydrocarbon is located in the piston-ring crevice region and the carbon monoxide resides in the vicinity of the cylinder walls. A sensitivity study of the computational grid resolution indicated that the combustion predictions were relatively insensitive to the grid density. However, the piston-ring crevice region needed to be simulated with high resolution to obtain accurate emissions predictions. The model results also indicated that HCCI combustion and emissions are very sensitive to the initial mixture temperature. The computations also show that the carbon monoxide emissions prediction can be significantly improved by modifying a key oxidation reaction rate constant. 相似文献
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进气中CO2浓度对预混合燃烧和排放影响的试验和模拟研究 总被引:4,自引:0,他引:4
本文研究了进气中CO2浓度对燃烧和排放特性的影响.研究表明在所有的预混合燃料比下,当CO2浓度增加时,NOx排放随之大幅减少,烟度排放有小的变化。利用KIVA3V和湍流与化学反应交互的燃烧模型对柴油机预混合燃烧进行了模拟研究,对缸内OH浓度的模拟计算表明,随着CO2浓度的增加,着火前期OH生成浓度明显向后推移,这表明燃料的氧化速率随CO2浓度的增加变慢,从而延长了着火滞燃期。进气中CO2浓度变大时,燃烧温度降低,有利于降低NOx的排放。 相似文献
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Kaidi Wan Luc Vervisch Jun Xia Pascale Domingo Zhihua Wang Yingzu Liu Kefa Cen 《Proceedings of the Combustion Institute》2019,37(3):2791-2799
The intricate coupling between coal pyrolysis, gas phase combustion and the emissions of alkali metal, such as sodium, is studied in the early stage of a temporally evolving three-dimensional planar turbulent jet carrying pulverized-coal particles. Complex chemistry is used to account for both the combustion of volatile hydrocarbons and the sodium containing species. The response of the sodium chemistry is analyzed in the mixture fraction space, along with the topology of the reactions zones. Combustion is found to start preferentially in partially premixed flames, which then evolve toward diffusion-like reactive layers and reach chemical equilibrium. From the direct numerical simulation (DNS) database, the possibility of modeling the dynamics of sodium species using one-dimensional premixed flamelet generated manifolds (FGM) is investigated. A chemical lookup table is constructed for the combustion of the partially premixed volatiles and an additional three-dimensional simulation is performed to compare the tabulated sodium species against their reference counterparts with complex chemistry. Quantitative analysis of the performance of the developed chemistry tabulation confirms the validity of the approach. Perspectives for the modeling of sodium emissions in pulverized-coal furnaces and boilers are finally drawn. 相似文献