Cargando…

Molecular Mechanism Study of the Kinetics and Product Yields during Copyrolysis of Biomass and Solid Wastes: ReaxFF-MD Method Approach

[Image: see text] Copyrolysis is a potential method for the collaborative disposal of biomass and plastics. There is an interaction between biomass and plastics during copyrolysis. In this work, a combination of ReaxFF-MD simulation and experimental validation was used to investigate the pyrolysis r...

Descripción completa

Detalles Bibliográficos
Autores principales:	Xu, Jinghui, Zhu, Lianyi
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10552490/ https://www.ncbi.nlm.nih.gov/pubmed/37810673 http://dx.doi.org/10.1021/acsomega.3c04325

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)

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)

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

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

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

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

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

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

Initiation mechanisms and kinetic analysis of the isothermal decomposition of poly(α-methylstyrene): a ReaxFF molecular dynamics study
por: Hu, Shide, et al.
Publicado: (2018)

Mixing ReaxFF parameters for transition metal oxides using force-matching method
por: Włodarczyk, Adam, 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)

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

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

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

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)

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

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

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)

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)

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)

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)

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)

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)

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)

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)

Copyrolysis of Biomass and Coal: A Review of Effects of Copyrolysis Parameters, Product Properties, and Synergistic Mechanisms
por: Quan, Cui, et al.
Publicado: (2016)

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)

Copyrolysis of Waste Cartons and Polyolefin Plastics under Microwave Heating and Characterization of the Products
por: Zhang, Hao, et al.
Publicado: (2023)

Preparation of Fluoro- and Bromofluoroaryl Compounds by Copyrolysis of Bromofluoroalkanes
por: Wall, Leo A., et al.
Publicado: (1961)

Investigation of Biochar Production from Copyrolysis of Rice Husk and Plastic
por: Wantaneeyakul, Nichakorn, et al.
Publicado: (2021)

Kinetic Study of Copyrolysis of the Green Microalgae Botryococcus braunii and Victorian Brown Coal by Thermogravimetric Analysis
por: Subagyono, R. R. Dirgarini Julia Nurlianti, et al.
Publicado: (2021)

Copyrolysis and Cocombustion Performance of Karamay Oily Sludge and Zhundong Subbituminous Coal
por: Feng, Zhi-Hui, et al.
Publicado: (2022)

Catalytic Copyrolysis of Used Waste Plastic and Lubricating Oil Using Cu-Modification of a Spent Fluid Catalytic Cracking Catalyst for Diesel-like Fuel Production
por: Charusiri, Witchakorn, et al.
Publicado: (2023)

Bouncing of Hydroxylated Silica Nanoparticles: an Atomistic Study Based on REAX Potentials
por: Nietiadi, Maureen L., et al.
Publicado: (2020)

S. A. ff. Dakin
Publicado: (1962)

The ATP Synthase Subunits FfATPh, FfATP5, and FfATPb Regulate the Development, Pathogenicity, and Fungicide Sensitivity of Fusarium fujikuroi
por: Yang, Xin, et al.
Publicado: (2023)

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
por: Sun, Junlei, et al.
Publicado: (2020)

Highlights of H→ff at the LHC
por: Chen, Xin
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_3dbj4mq9ejo4pg35c9jk11p5pl