NH3/二甲醚混合燃烧中重要中间物质主要反应的非调和效应研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-05-22 DOI:10.1016/j.cplett.2025.142170

Wenhan Zhang , Lei Shi , Wenwen Xia , Yufan Du , Li Yao

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引用次数: 0

摘要

为了研究NH3/二甲醚混合燃烧中重要中间物质的化学反应动力学和热力学，本文对18个重要中间物质的化学反应进行了分析。用YL （Yao-Lin）法和过渡态理论计算了这18个反应的调和和非调和速率常数，并分析了这18个反应的非调和效应。结果表明，大多数反应的非调和效应不可忽视，非调和速率常数比调和速率常数更接近实验数据。总的来说，这些计算更新了NH3/DME混合燃烧数据库。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Research on the anharmonic effect of main reactions of important intermediate species in NH3/DME mixed combustion

In order to investigate the kinetics and thermodynamics of chemical reactions of important intermediate species of NH₃/DME mixed combustion, this paper analyzed 18 reactions of important species. The harmonic and anharmonic rate constants of these 18 reactions were calculated by YL (Yao-Lin) method and transition state theory, the anharmonic effects of these 18 reactions were analyzed. The results showed that the anharmonic effects of most reactions cannot be ignored, and the anharmonic rate constants compared with the harmonic rate constants were closer to the experimental data. In general, these calculations updated the NH₃/DME mixed combustion database.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.