Related references
Note: Only part of the references are listed.Thermal behaviour during initial stages of graphene oxidation: Implications for reaction kinetics and mechanisms
Kejiang Li et al.
CHEMICAL ENGINEERING JOURNAL (2021)
Reactive force field molecular dynamics (ReaxFF MD) simulation of coal oxy-fuel combustion
Yu Qiu et al.
POWDER TECHNOLOGY (2020)
Kinetics of oxygen transfer reactions on the graphene surface. Part II. H2O vs. CO2
Andrea M. Oyarzun et al.
CARBON (2020)
Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char
Dikun Hong et al.
FUEL PROCESSING TECHNOLOGY (2020)
Pyrolysis mechanisms of graphene oxide revealed by ReaxFF molecular dynamics simulation
Zhi Yang et al.
APPLIED SURFACE SCIENCE (2020)
Molecular basis for coke strength: Stacking-fault structure of wrinkled carbon layers
Yan Tian et al.
CARBON (2020)
Interlayer spacing of multilayer graphene oxide: Influences of oxygen-containing group density, thickness, temperature and strain
Zhi Yang et al.
APPLIED SURFACE SCIENCE (2020)
A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts
Muye Feng et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2019)
ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone
Sarah Arvelos et al.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2019)
Role of oxygen, nitrogen and sulfur functionalities on the surface of nanoporous carbons in CO2 adsorption: A critical review
Dipendu Saha et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2019)
Adsorption of CO2 gas on graphene-polymer composites
Giulia Magi Meconi et al.
JOURNAL OF CO2 UTILIZATION (2019)
Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations
Muye Feng et al.
FUEL (2019)
Gasification kinetics of bulk coke in the CO2/CO/H2/H2O/N2 system simulating the atmosphere in the industrial blast furnace
Min-min Sun et al.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS (2019)
Modeling of 2-D hydrogen-edge capped defected & boron-doped defected
R. Akilan et al.
APPLIED SURFACE SCIENCE (2019)
Effect of calcium on the secondary reactions of tar from Zhundong coal pyrolysis: A molecular dynamics simulation using ReaxFF
Dikun Hong et al.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2019)
DFT study of the CO2 and CH4 assisted adsorption on the surface of graphene
Noushin Osouleddini et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2019)
Structural features of Qingdao petroleum coke from HRTEM lattice fringes: Distributions of length, orientation, stacking, curvature, and a large-scale image-guided 3D atomistic representation
Qifan Zhong et al.
CARBON (2018)
Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics
Mingjie Gao et al.
FUEL PROCESSING TECHNOLOGY (2018)
Effect of cooling rate on the reaction of volatiles from low-rank coal pyrolysis: Molecular dynamics simulations using ReaxFF
Dikun Hong et al.
FUEL PROCESSING TECHNOLOGY (2018)
ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study
Kejiang Li et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase
Weiwei Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Air separation with graphene mediated by nanowindow-rim concerted motion
Fernando Vallejos-Burgos et al.
NATURE COMMUNICATIONS (2018)
Molecular dynamics simulations of Zhundong coal pyrolysis using reactive force field
Dikun Hong et al.
FUEL (2017)
Adsorption of CO2 on Graphene: A Combined TPD, XPS, and vdW-DF Study
Kaori Takeuchi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions
Chowdhury Ashraf et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics
Chowdhury Ashraf et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
On the structural and reactivity differences between biomass- and coal-derived chars
Fernando Vallejos-Burgos et al.
CARBON (2016)
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations
Kristof M. Bal et al.
CHEMICAL SCIENCE (2016)
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS (2016)
Construction Strategy for Atomistic Models of Coal Chars Capturing Stacking Diversity and Pore Size Distribution
Chang'an Wang et al.
ENERGY & FUELS (2015)
Conversion of the greenhouse gas CO2 to the fuel gas CO via the Boudouard reaction: A review
Pooya Lahijani et al.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2015)
Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis
Mo Zheng et al.
ENERGY & FUELS (2014)
A survey on current advanced IGCC power plant technologies, sensors and control systems
M. Hossein Sahraei et al.
FUEL (2014)
Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF
Sanjukta Bhoi et al.
FUEL (2014)
Gasification of Graphite and Coke in Carbon-Carbon Dioxide-Sodium or Potassium Carbonate Systems
Kejiang Li et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2014)
Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation
Qi An et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Density functional study the interaction of oxygen molecule with defect sites of graphene
Xuejun Qi et al.
APPLIED SURFACE SCIENCE (2012)
Reduced Graphene Oxide Electrically Contacted Graphene Sensor for Highly Sensitive Nitric Oxide Detection
Weiwei Li et al.
ACS NANO (2011)
Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion
Satyam Agrawalla et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion
Michael R. Weismiller et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field
Amar M. Kamat et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
ReaxFF-molecular dynamics simulations of non-oxidative and non-catalyzed thermal decomposition of methane at high temperatures
Norbert Lummen
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel
Kimberly Chenoweth et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
Kimberly Chenoweth et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
The mechanism of CO2 chemisorption on zigzag carbon active sites: A computational chemistry study
LR Radovic
CARBON (2005)
ReaxFFSiO reactive force field for silicon and silicon oxide systems
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
A reactive potential for hydrocarbons with intermolecular interactions
SJ Stuart et al.
JOURNAL OF CHEMICAL PHYSICS (2000)