在H+O2碰撞反应中单片氧的影响
Wenlan Chen1, Haohan Xie2, Zhizhou Chen2
1School of Chemical Engineering, Sichuan University, Chengdu 610065, China.
The journal of physical chemistry. A
|August 14, 2024
概括
单一氧气通过影响H + O2反应影响燃烧. 虽然前进反应促进了燃烧,反向反应使激素失活,抑制了这个过程.
科学领域:
- 化学动力学 化学动力学
- 燃烧科学是一种科学.
- 量子化学是一种量子化学.
背景情况:
- 在燃烧过程中,H+O2反应是基本的.
- 了解电子状态的作用,包括单点氧,对于准确的燃烧建模至关重要.
研究的目的:
- 为了研究单片氧对H + O2反应动态的影响.
- 在多个电子状态中计算前向和反向过程的反应速率常数.
主要方法:
- 高层次的初始计算来产生潜在的能量表面 (PES).
- 嵌入式原子神经网络 (EANN) 适用于 PES.
- 准经典轨迹 (QCT) 和轨迹表面跳跃 (TSH) 模拟.
主要成果:
- 发现前进反应 (H + O2 -> OH + O) 产生激素,促进燃烧.
- 所有电子状态的逆反应 (OH + O -> H + O2) 会导致基本状态的氧气,使激素失活.
- 单个氧气状态显著影响反应路径和速率.
结论:
- 前向反应在燃烧过程中起到点火促进作用.
- 反向反应通过使激素失活,起到燃烧抑制作用.
- 精确的电子状态建模对于理解复杂的燃烧化学是必不可少的.
更多相关视频
09:40Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown
Published on: February 14, 2014
14.2K
10:21Developing Photosensitizer-Cobaloxime Hybrids for Solar-Driven H2 Production in Aqueous Aerobic Conditions
Published on: October 5, 2019
8.3K
相关概念视频
Temperature Dependence on Reaction Rate
81.4K
The Collision Theory
Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...
Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...
81.4K
Limiting Reactant
58.6K
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts. However, in reality, the reactants are not always present in the stoichiometric amounts indicated by the balanced equation.
58.6K
Radical Formation: Homolysis
3.5K
A bond is formed between two atoms by sharing two electrons. When this bond is broken by supplying sufficient energy, either two electrons can be taken up by one atom forming ions by the cleavage called heterolysis, or the two electrons are shared by two atoms, with one each creating radicals by the cleavage called homolysis.
3.5K
Hess's Law
44.8K
There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
44.8K
Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide
10.0K
Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.
10.0K
Oxidation of Alkenes: Anti Dihydroxylation with Peroxy Acids
5.7K
Diols are compounds with two hydroxyl groups. In addition to syn dihydroxylation, diols can also be synthesized through the process of anti dihydroxylation. The process involves treating an alkene with a peroxycarboxylic acid to form an epoxide. Epoxides are highly strained three-membered rings with oxygen and two carbons occupying the corners of an equilateral triangle. This step is followed by ring-opening of the epoxide in the presence of an aqueous acid to give a trans diol.
5.7K
