Simulation on pyrolysis behavior and reaction pathway of natural rubber and styrene-butadiene rubber by ReaxFF-MD

According to the study, gas yields typically increased significantly when the heating rate was increased. [21] carried out a study on the mechanism of methylcyclohexane's high-temperature pyrolysis by means of density functional theory and reaction kinetics, and the experimental findings were c...

Full description

Saved in:
Bibliographic Details
Published inExpress polymer letters Vol. 19; no. 6; pp. 578 - 593
Main Authors Li, Xiaohua, Liu, Weiming, Wang, Junlong, Shao, Shanshan, Ding, Weiliang
Format Journal Article
LanguageEnglish
Published Budapest Budapest University of Technology and Economics, Faculty of Mechanical Engineering, Department of Polymer Engineering 01.06.2025
Budapest University of Technology and Economics
Subjects
analytical modeling
Butadiene
copolymers
Density functional theory
dynamic testing
Energy
Heating rate
High temperature
Hydrocarbons
Methods
Methylcyclohexane
Natural rubber
Polymers
polyolefins
Pyrolysis
Reaction kinetics
recycling
Rubber
Simulation
Software
Styrenes
Temperature
Tires
Online AccessGet full text

Cover

More Information
Summary:According to the study, gas yields typically increased significantly when the heating rate was increased. [21] carried out a study on the mechanism of methylcyclohexane's high-temperature pyrolysis by means of density functional theory and reaction kinetics, and the experimental findings were consistent with the simulated apparent activation energies. [23] to simulate the pyrolysis process of vulcanized styrene-butadiene rubber. [...]they explored the product distribution as well as the conversion paths of sulfur-containing products in diverse pyrolysis conditions. [...]interatomic interactions are considered in accordance with the function of bond order.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1788-618X
1788-618X
DOI:10.3144/expresspolymlett.2025.44