ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification

ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification

Wastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures compounds. The degradation of these phenolic compounds to hydrogen-rich gasses can prevent environmental pollution and save energy. Supercritical water (SCW) gasification of phenol...

Full description

Bibliographic Details
Main Authors:	Deming Zhang, Shaoqi Wang, Yu Feng, Zixuan Wang, Hui Jin
Format:	Article
Language:	English
Published:	KeAi Communications Co., Ltd. 2023-12-01
Series:	Energy Storage and Saving
Subjects:	Supercritical water gasification Phenol degradation Ring opening process ReaxFF-MD
Online Access:	http://www.sciencedirect.com/science/article/pii/S2772683523000262

Similar Items

A ReaxFF molecular dynamics and RRKM ab initio based study on degradation of indene
by: S. Rasoul Hashemi, et al.
Published: (2023-03-01)

Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
by: Zacharias G. Fthenakis, et al.
Published: (2022-08-01)

A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations
by: Jun Li, et al.
Published: (2023-05-01)

Reactive behaviors and mechanisms of cellulose in chemical looping combustions with iron-based oxygen carriers: An experimental combined with ReaxFF MD study
by: Wenqian Guo, et al.
Published: (2023-06-01)

Design of Multi-Layer Graphene Membrane with Descending Pore Size for 100% Water Desalination by Simulation Using ReaxFF
by: Qusai Ibrahim, et al.
Published: (2022-10-01)

Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions
by: Shi Yu, et al.
Published: (2021-12-01)

Corrosion of Iron Covered with Iron Oxide Film by Chlorine and Hydrogen Chloride Gases: A Molecular Dynamics Simulation Study Using the ReaxFF
by: Yinan Qiu, et al.
Published: (2022-06-01)

Conformational States of the CXCR4 Inhibitor Peptide EPI-X4—A Theoretical Analysis
by: Christoph Karsten Jung, et al.
Published: (2023-11-01)

ReaxFF molecular dynamic simulation of primary and secondary reactions involving in sub-bituminous coal pyrolysis for tar production
by: Yanan Qian, et al.
Published: (2021-01-01)

The Anisotropic Chemical Reaction Mechanism of 1,3,3-trinitroazetidine (TNAZ) under Different Shock Wave Directions by ReaxFF Reactive Molecular Dynamics Simulations
by: Junjian Li, et al.
Published: (2022-09-01)

Atomistic Insights into the Influence of High Concentration H<sub>2</sub>O<sub>2</sub>/H<sub>2</sub>O on Al Nanoparticles Combustion: ReaxFF Molecules Dynamics Simulation
by: Xindong Yu, et al.
Published: (2024-03-01)

Kinetic characteristics and reactive behaviors of HSW vitrinite coal pyrolysis: A comprehensive analysis based on TG-MS experiments, kinetics models and ReaxFF MD simulations
by: Hongcun Bai, et al.
Published: (2021-11-01)

The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations
by: Zigen Xiao, et al.
Published: (2022-05-01)

GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations
by: Michael Freitas Gustavo, et al.
Published: (2022-02-01)

Chemical interplay between components in overall thermolysis of CL-20/N2O revealed by ReaxFF molecular dynamics simulations
by: Chun-xing Ren, et al.
Published: (2022-03-01)

The Effect of Crystal Seeds on Calcium Carbonate Ion Pair Formation in Aqueous Solution: A ReaxFF Molecular Dynamics Study
by: Zhengjiang Wang, et al.
Published: (2022-10-01)

Mechano-Chemical Properties and Tribological Performance of Thin Perfluoropolyether (PFPE) Lubricant Film under Environmental Contaminants
by: Yeonjin Jung, et al.
Published: (2023-07-01)

Thermal decomposition of n-hexane in organic Rankine cycle: a study combined ReaxFF reactive molecular dynamic and density functional theory
by: Wei Liu, et al.
Published: (2023-09-01)

Comparison of H<sub>2</sub>O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation
by: He Zhou, et al.
Published: (2023-09-01)

Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution
by: Di Wu, et al.
Published: (2023-08-01)

Insights into the reaction pathways of platinum dissolution and oxidation during electrochemical processes
by: Sumit Bawari, et al.
Published: (2023-02-01)

Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition
by: Yang Wang, et al.
Published: (2021-11-01)

Atomic understanding of the evolutionary mechanism of fused glass densification generation during single particle scratching
by: Yueming Deng, et al.
Published: (2024-01-01)

Reactive molecular dynamics insight into the thermal decomposition mechanism of 2,6-Bis(picrylamino)-3,5-dinitropyridine
by: Jianbo Fu, et al.
Published: (2024-03-01)

Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures
by: Mingming Zhou, et al.
Published: (2023-01-01)

Initial Decomposition Mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under Shock Loading: ReaxFF Parameterization and Molecular Dynamic Study
by: Lixiaosong Du, et al.
Published: (2021-08-01)

Reactive Molecular Dynamics Study of Pollutant Formation Mechanism in Hydrogen/Ammonia/Methanol Ternary Carbon-Neutral Fuel Blend Combustion
by: Jingyun Sun, et al.
Published: (2023-12-01)

Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets
by: Hashim Al Mahmud, et al.
Published: (2021-06-01)

Application of Reaction Force Field Molecular Dynamics in Lithium Batteries
by: Zhihao Shi, et al.
Published: (2021-01-01)

Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces
by: Koen Heijmans, et al.
Published: (2019-04-01)

Effect of Equivalence Ratio on Pollutant Formation in CH<sub>4</sub>O/H<sub>2</sub>/NH<sub>3</sub> Blend Combustion
by: Jingyun Sun, et al.
Published: (2023-12-01)

Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7
by: Chongchong She, et al.
Published: (2022-11-01)

Reactive molecular dynamics simulation on the disintegration of Kapton and Upilex-S during atomic oxygen impact
by: Shiying Qiao, et al.
Published: (2023-08-01)

Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
by: Jing Zhou, et al.
Published: (2021-11-01)

Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics
by: José Moreira de Sousa, et al.
Published: (2023-11-01)

Roadmap for densification in cold sintering: Chemical pathways
by: Arnaud Ndayishimiye, et al.
Published: (2020-07-01)

REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
by: Rene F. B. Gonçalves, et al.

Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics
by: Yufan Fan, et al.
Published: (2022-11-01)

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review
by: Wen Qian, et al.
Published: (2022-02-01)

Unraveling the hydrogen sulfide aging mechanism on electrical-thermal–mechanical property degradation of sintered nanocopper interconnects used in power electronics packaging
by: Wei Chen, et al.
Published: (2024-02-01)