The impact of molecular configuration on the bond breaking rates of hydrocarbons: a computational study-Reference-Cited by-同舟云学术

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The impact of molecular configuration on the bond breaking rates of hydrocarbons: a computational study

Published:2024 Issue:35 Volume:26 Page:23372-23385
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wang Jiang¹^ORCID,Li Zhiling¹,Zhang Wenli²

Affiliation:

1. College of Science, Guizhou Institute of Technology, Boshi Road, Dangwu Town, Gui’an New District, Guizhou 550025, China

2. School of Transportation Engineering, Guizhou Institute of Technology, Boshi Road, Dangwu Town, Gui’an New District, Guizhou 550025, China

Abstract

Using ReaxFF simulation and statistical analysis, the breaking rate constant of C–C bonds can be calculated as a function of the bond position and the alkane configuration r⃑.

Funder

Startup Project for High-level Talents of Guizhou Institute of Technology

Natural Science Foundation of Guizhou Province

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP02271H

Reference79 articles.

1. G. A.Olah and Á.Molnár , Hydrocarbon chemistry , John Wiley & Sons , 2003

2. I.Glassman , R. A.Yetter and N. G.Glumac , Combustion , Academic press , 2014

3. M. A.Fahim , T. A.Al-Sahhaf and A.Elkilani , Fundamentals of petroleum refining , Elsevier , 2009

4. The light hydrocarbons in petroleum: a critical review

5. Mechanisms and kinetics models for hydrocarbon pyrolysis

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