Cargando…

Initiation mechanisms and kinetic analysis of the isothermal decomposition of poly(α-methylstyrene): a ReaxFF molecular dynamics study

This study investigates the thermal decomposition initiation mechanisms and kinetics of poly(α-methylstyrene) (PαMS) under isothermal conditions, using molecular dynamics simulations with the ReaxFF reactive force field. The unimolecular pyrolysis simulations show that the thermal decomposition of t...

Descripción completa

Detalles Bibliográficos
Autores principales:	Hu, Shide, Sun, Weiguo, Fu, Jia, Zhang, Zhanwen, Wu, Weidong, Tang, Yongjian
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9077710/ https://www.ncbi.nlm.nih.gov/pubmed/35542940 http://dx.doi.org/10.1039/c7ra12467h

Ejemplares similares

Evaluating the performance of ReaxFF potentials for sp(2) carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
por: Fthenakis, Zacharias G., et al.
Publicado: (2022)

Development of a Charge-Implicit ReaxFF for C/H/O Systems
por: Kański, Michał, et al.
Publicado: (2022)

Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations
por: Liu, Zhiwei, et al.
Publicado: (2022)

Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF
por: Wang, Xiaosong, et al.
Publicado: (2022)

ReaxFF Molecular Dynamics Simulation of Hydrostatic and Uniaxial Compression of Nitrate Energetic Materials
por: Zhang, Yaping, et al.
Publicado: (2020)

Mixing ReaxFF parameters for transition metal oxides using force-matching method
por: Włodarczyk, Adam, et al.
Publicado: (2021)

High-Temperature Pyrolysis of N-Tetracosane Based on ReaxFF Molecular Dynamics Simulation
por: Yu, Xiaowen, et al.
Publicado: (2023)

A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries
por: Onwudinanti, Chidozie, et al.
Publicado: (2022)

Study on the Formation Mechanism of the Pyrolysis Products of Lignite at Different Temperatures Based on ReaxFF-MD
por: He, Xin, et al.
Publicado: (2021)

Study on Reaction Sites of Active Structures in Coal Based on the ReaxFF Reactive Force Field
por: Wang, Wenqing, et al.
Publicado: (2022)

Molecular Mechanism Study of the Kinetics and Product Yields during Copyrolysis of Biomass and Solid Wastes: ReaxFF-MD Method Approach
por: Xu, Jinghui, et al.
Publicado: (2023)

Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions
por: Yu, Shi, et al.
Publicado: (2021)

Effects of CO(2) atmosphere on low-rank coal pyrolysis based on ReaxFF molecular dynamics
por: Gu, Chenkai, et al.
Publicado: (2023)

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium‐Ion Batteries
por: Fiesinger, Florian, et al.
Publicado: (2023)

Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water
por: Moerman, Evgeny, et al.
Publicado: (2021)

Initial Decomposition Mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under Shock Loading: ReaxFF Parameterization and Molecular Dynamic Study
por: Du, Lixiaosong, et al.
Publicado: (2021)

Revealing the Chemical Reaction Properties of a SiHCl(3) Pyrolysis System by the ReaxFF Molecular Dynamics Method
por: Li, Yanping, et al.
Publicado: (2022)

Design of Multi-Layer Graphene Membrane with Descending Pore Size for 100% Water Desalination by Simulation Using ReaxFF
por: Ibrahim, Qusai, et al.
Publicado: (2022)

GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations
por: Freitas Gustavo, Michael, et al.
Publicado: (2022)

ReaxFF Force Field Development and Application for Toluene Adsorption on MnMO(x) (M = Cu, Fe, Ni) Catalysts
por: Gomzi, Vjeran, et al.
Publicado: (2021)

Molecular Dynamic Simulation of Ni–Al Alloy–H(2)O Reactions Using the ReaxFF Reactive Force Field
por: Yang, Jianming, et al.
Publicado: (2023)

Effect of Different sp(2) Bond Contents on the Reactivity and Mechanical Properties of Coke Carbon: A ReaxFF Molecular Dynamics Study
por: Xiong, Zixin, et al.
Publicado: (2023)

Investigation of Petroleum Coke Gasification with CO(2)/H(2)O Mixtures and S/N Removal Mechanism via ReaxFF MD Simulation
por: Tian, Jiazhuang, et al.
Publicado: (2023)

Comparison of H(2)O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation
por: Zhou, He, et al.
Publicado: (2023)

Influence of fluorobenzene mass transfer on the qualities of poly-α-methylstyrene shells
por: Qiang, Chen, et al.
Publicado: (2018)

The Anisotropic Chemical Reaction Mechanism of 1,3,3-trinitroazetidine (TNAZ) under Different Shock Wave Directions by ReaxFF Reactive Molecular Dynamics Simulations
por: Li, Junjian, et al.
Publicado: (2022)

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH(3)): ReaxFF-Lg Molecular Dynamics Simulation
por: Zhao, Ying, et al.
Publicado: (2020)

Study on Pyrolysis Characteristics of SF(6) in a Trace-Oxygen (O(2)) Environment: ReaxFF(SFO) Force Field Optimization and Reactive Molecular Dynamics Simulation
por: Liu, Heng, et al.
Publicado: (2020)

Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling
por: Zhou, Ming-Ming, et al.
Publicado: (2022)

An Investigation on the Thermally Induced Compatibilization of SBR and α-Methylstyrene/Styrene Resin
por: Wolf, Arnaud, et al.
Publicado: (2021)

Selective Formation of Internal Olefinic Trimer of α-Methylstyrenes with HI Gas and Ketones
por: Matsumoto, Shoji, et al.
Publicado: (2018)

Manganese(III) Acetate-mediated Oxidative Cyclization of α-Methylstyrene and trans-Stilbene with β-Ketosulfones
por: Bouhlel, Ahlem, et al.
Publicado: (2013)

Alkali-Grafting Proton Exchange Membranes Based on Co-Grafting of α-Methylstyrene and Acrylonitrile into PVDF
por: Li, Shufeng, et al.
Publicado: (2022)

Isothermal and Non-Isothermal Crystallization Kinetics of Poly(ethylene chlorotrifluoroethylene)
por: Yang, Xiaodong, et al.
Publicado: (2022)

Characterization and mechanism study of aqueous cationic polymerization of p-methylstyrene
por: You, Shichao, et al.
Publicado: (2021)

Synthesis of hypergrafted poly[4-(N,N-diphenylamino)methylstyrene] through tandem anionic-radical polymerization of radical-inimer
por: Huang, Minglu, et al.
Publicado: (2017)

Controlled Cationic Polymerization of p-Methylstyrene in Ionic Liquid and Its Mechanism
por: Zhang, Xiaoqian, et al.
Publicado: (2022)

Isothermal Crystallization Kinetics of Poly(4-hydroxybutyrate) Biopolymer
por: Keridou, Ina, et al.
Publicado: (2019)

Non-Isothermal Crystallization Kinetics of Poly(4-Hydroxybutyrate) Biopolymer
por: Keridou, Ina, et al.
Publicado: (2019)

Synthesis and characterization of crosslinked polyisothiouronium methylstyrene nanoparticles of narrow size distribution for antibacterial and antibiofilm applications
por: Cohen, Sarit, et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_ul566ss9j64ol27s89pgk3v83b