Pyrolysis and oxidation of benzene and cyclopentadiene by NO<sub><i>x</i></sub>: a ReaxFF molecular dynamics study-Reference-Cited by-同舟云学术

Pyrolysis and oxidation of benzene and cyclopentadiene by NO_x: a ReaxFF molecular dynamics study

Published:2023 Issue:19 Volume:25 Page:13690-13701
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wang Ying¹,Zhou Lei¹,Mao Qian²^ORCID,Wang Zhanyuan¹,Wei Haiqiao¹

Affiliation:

1. State Key Laboratory of Engines, Tianjin University, Tianjin 300072, China

2. School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081, China

Abstract

This work describes the pyrolysis and oxidation of benzene and cyclopentadiene in the absence and presence of O2, NO and NO2 under combustion conditions, using a ReaxFF molecular dynamics method.

Funder

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04413G

Reference49 articles.

1. Diesel Soot Toxification

2. Molecular Simulations of Benzene and PAH Interactions with Soot

3. PAH formation in the pyrolysis of benzene and dimethyl ether mixtures behind shock waves

4. On the early stages of soot formation: Molecular structure elucidation by high-resolution atomic force microscopy

5. On the mechanism of soot nucleation

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Experimental and kinetic modeling investigation on the co-pyrolysis of benzene, acetylene, and dimethyl ether: Insights into the fuel component interactions;Journal of Analytical and Applied Pyrolysis;2024-03

2. Simulation analysis of soot formation and laminar combustion characteristics of 2,5-dimethylfuran/air at different initial pressures and temperatures;Fuel;2024-02