Characteristics of diesel combustion under CO2/O2 atmosphere by quantum chemistry calculations

被引：0

作者：

Wang L. ^{[1
]}

Liu Y. ^{[1
]}

Bi G. ^{[2
]}

Song J. ^{[3
]}

机构：

[1] Beijing Engineering Research Center of Monitoring for Construction Safety, Beijing University of Civil, Engineering and Architecture, Beijing

[2] Agency for Science, Technology and Research, Singapore

[3] State Key Laboratory of Engines, Tianjin University, Tianjin

来源：

Huagong Jinzhan/Chem. Ind. Eng. Prog. | / 6卷 / 2948-2958期

关键词：

average local ionization energy; carbon dioxide; computational chemistry; constant volume combustion chamber; fluid mechanics; surface electrostatic potential;

D O I：

10.16085/j.issn.1000-6613.2021-1478

中图分类号：

学科分类号：

摘要：

To study the reaction mechanism and combustion characteristics of diesel fuel under CO2/O2 atmosphere, quantum chemical calculations and optical experiments were performed. The reactive sites on molecules were analyzed by the average local ionization energy and surface electrostatic potential, and new chemical reactions were proposed by computational chemistry calculations, which were simplified after sensitivity analysis to compute the flame natural luminosity and the flame lift-off length. Finally, a constant volume combustion chamber experimental platform with optical channels was built and fluid mechanics simulation of diesel combustion was performed. Compared with the experimental results, the calculated maximum, minimum and average errors of the flame lift-off length under 35% CO2 +65% O2 atmosphere were 13.9%, 0.5% and 1.4%, respectively, which were all acceptable and indicate the suitability of the new mechanism. It was found that high concentration carbon dioxide causes flame bifurcation and turbulence, which was pyrolyzed into carbon monoxide and oxygen radicals at high temperatures, and the chemical reactivity of carbon atom was greater than that of oxygen atom, with an average local ionization energy of 12.62eV and a very small electrostatic potential of-0.51eV. © 2022, Chemical Industry Press Co., Ltd. All rights reserved.

引用

页码：2948 / 2958

页数：10

共 41 条

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