Reactive Molecular Dynamics Simulation of Pressurized CH4/H2Combustion in O2/N2 and O2/CO2 Atmospheres

LEI Ming; WANG Zi; HONG Dikun; LI Yongyi; ZHANG Qian; ZHANG Lei

doi:10.19805/j.cnki.jcspe.2026.240733

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Reactive Molecular Dynamics Simulation of Pressurized CH₄/H₂Combustion in O₂/N₂ and O₂/CO₂ Atmospheres

更新时间：2026-10-10

- Reactive Molecular Dynamics Simulation of Pressurized CH₄/H₂Combustion in O₂/N₂ and O₂/CO₂ Atmospheres
- Chinese Journal of Power Engineering Vol. 46, Issue 2, Pages: 10-20(2026)
- 作者机构：
  
  1. 华北电力大学动力工程系,河北,保定,071003
  2. 华北电力大学河北省低碳高效发电技术重点实验室,河北,保定,071003
- 作者简介：
- 基金信息：
- DOI：10.19805/j.cnki.jcspe.2026.240733
  CLC：
- Online First：10 February 2026，
  
  Published：10 February 2026
- 稿件说明：
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雷鸣,王姿,洪迪昆,李永毅,张倩,张磊. O₂/N₂和O₂/CO₂气氛下CH₄/H₂加压燃烧的反应分子动力学模拟动力工程学报, 2026, 46(2): 10-20 https://doi. DOI: 10.19805/j.cnki.jcspe.2026.240733.

org/10.19805/j.cnki.jcspe.2026.240733
雷鸣,王姿,洪迪昆,李永毅,张倩,张磊. O₂/N₂和O₂/CO₂气氛下CH₄/H₂加压燃烧的反应分子动力学模拟动力工程学报, 2026, 46(2): 10-20 https://doi. DOI: 10.19805/j.cnki.jcspe.2026.240733. DOI：

org/10.19805/j.cnki.jcspe.2026.240733 DOI：

摘要

与单独的燃烧过程相比

甲烷与氢气混合燃烧具有减少碳排放和提高能源灵活性的优点。采用分子模拟的方法研究了甲烷和氢气在空气和富氧气氛反应体系中的共燃特性。结果表明:由于CO

在低温下呈化学惰性

高CO

体积分数下CH

的消耗速率小于空气气氛下

而在高温条件下

的快速氧化性加速了甲烷和氢气的消耗。在空气气氛和富氧气氛中

当掺混氢气比例为0.5时

氢气促进了甲烷的燃烧。环境压力的升高可加速甲烷和氢气的燃烧

但在富氧条件下

的消耗率比空气气氛中低

主要原因是压力的升高强化了CO

的分子间作用力

使其呈现化学惰性。随着O

体积分数的增加

2种气氛下CH

和H

的燃烧速率均有所增加

但空气气氛下CH

的消耗速率大于富氧气氛下。温度、掺氢比例、压力和当量比对甲烷掺氢燃烧的整体反应路径影响较小

但反应气氛会通过影响某些关键反应的初始反应时间进而影响气体燃烧速率。

Abstract

Compared with the individual combustion process

the mixed combustion of methane and hydrogen has the advantages of reducing carbon emissions and improving energy flexibility. A molecular simulation method was used to study the co-combustion characteristics of methane and hydrogen in reaction systems of air and oxygen-enriched atmospheres. The results show that the consumption rate of CH

under a high volume fraction of CO

is smaller than that in an air atmosphere

because CO

is chemically inert at low temperatures. Whereas under high-temperature conditions

the rapid oxidizing property of CO

accelerates the consumption of methane and hydrogen. In both air and oxygen-enriched atmospheres

when the hydrogen blending ratio is 0.5

hydrogen promotes the combustion of methane. The elevation of ambient pressure can accelerate the combustion of methane and hydrogen

but under oxygen-enriched conditions

the CH

consumption rate is lower than in the air atmosphere

with the main reason being that the increase in pressure strengthens the intermolecular forces of CO

causing it to exhibit chemical inertness. With the increase of O

volume fraction

the combustion rates of CH

and H

increase in both atmospheres

but the consumption rate of CH

in the air atmosphere is greater than that in the oxygen-enriched atmosphere. Temperature

hydrogen blending ratio

pressure

and equivalence ratio have a relatively small effect on the overall reaction pathway of methane-hydrogen blended combustion

but the reaction atmosphere affects the gas combustion rate by influencing the initial reaction time of certain key reactions.

关键词

Keywords

references

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