Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
出版年份 2022 全文链接
标题
Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
作者
关键词
-
出版物
CARBON
Volume 196, Issue -, Pages 840-866
出版商
Elsevier BV
发表日期
2022-05-26
DOI
10.1016/j.carbon.2022.05.035
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Neural network reactive force field for C, H, N, and O systems
- (2021) Pilsun Yoo et al. npj Computational Materials
- High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation
- (2021) Yutong Wang et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics
- (2021) Mo Zheng et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields
- (2021) Itai Leven et al. Journal of Chemical Theory and Computation
- In-depth understanding on the early stage of phenolic resin thermal pyrolysis through ReaxFF-molecular dynamics simulation
- (2021) Xiaolong Xing et al. POLYMER DEGRADATION AND STABILITY
- INDEEDopt: a deep learning-based ReaxFF parameterization framework
- (2021) Mert Y. Sengul et al. npj Computational Materials
- Current status of biohydrogen production from lignocellulosic biomass, technical challenges and commercial potential through pyrolysis process
- (2021) Wei-Hsin Chen et al. ENERGY
- ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion
- (2021) Xiaoxia Li et al. ENERGY & FUELS
- Boudouard reaction accompanied by graphitization of wrinkled carbon layers in coke gasification: A theoretical insight into the classical understanding
- (2021) Ding Zi-Zhao et al. FUEL
- Construction of a coal char model and its combustion and gasification characteristics: Molecular dynamic simulations based on ReaxFF
- (2021) Dikun Hong et al. FUEL
- ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel
- (2021) Aditya Lele et al. FUEL
- Surface adsorption of Crizotinib on carbon and boron nitride nanotubes as Anti-Cancer drug Carriers: COSMO-RS and DFT molecular insights
- (2021) Walid Bououden et al. JOURNAL OF MOLECULAR LIQUIDS
- Ab initio investigation of the adsorption of phenolic compounds, CO, and H2O over metallic cluster/silica catalysts for hydrodeoxygenation process
- (2021) Saber Gueddida et al. APPLIED SURFACE SCIENCE
- Activated carbons from biomass-based sources for CO2 capture applications
- (2021) Nada Abuelnoor et al. CHEMOSPHERE
- Catalytic fast pyrolysis of agricultural residues and dedicated energy crops for the production of high energy density transportation biofuels. Part I: Chemical pathways and bio-oil upgrading
- (2021) Savvas Douvartzides et al. RENEWABLE ENERGY
- Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose
- (2020) Lea Atmani et al. ENERGY & FUELS
- A Short Review on Ni Based Catalysts and Related Engineering Issues for Methane Steam Reforming
- (2020) Eugenio Meloni et al. Catalysts
- Molecular basis for coke strength: Stacking-fault structure of wrinkled carbon layers
- (2020) Yan Tian et al. CARBON
- Effect of surface structure and Pd doping of Fe catalysts on the selective hydrodeoxygenation of phenol
- (2020) Xiaowa Nie et al. CATALYSIS TODAY
- Coke Formation during Thermal Treatment of Bio-oil
- (2020) Xun Hu et al. ENERGY & FUELS
- Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
- (2020) Luke W. Bertels et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Study of Conversion of Bio-oil Model Compounds in Supercritical Water Using Density Functional Theory
- (2020) Kushagra Agrawal et al. Scientific Reports
- Nanostructural Disorder and Reactivity Comparison of Flame Soot and Engine Soot Using Diesel and Jatropha Biodiesel/Diesel Blend as Fuels
- (2020) Pranay P. Morajkar et al. ENERGY & FUELS
- Effect of 5-membered bicyclic hydrocarbon additives on nanostructural disorder and oxidative reactivity of diffusion flame-generated diesel soot
- (2020) Moataz K. Abdrabou et al. FUEL
- Multi-scale complexities of solid acid catalysts in the catalytic fast pyrolysis of biomass for bio-oil production – A review
- (2020) Ronghou Liu et al. PROGRESS IN ENERGY AND COMBUSTION SCIENCE
- Automated ReaxFF parametrization using machine learning
- (2020) Chaitanya M. Daksha et al. COMPUTATIONAL MATERIALS SCIENCE
- ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene
- (2020) Dikun Hong et al. ENERGY
- Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study
- (2020) Siavash Rajabpour et al. CARBON
- Initial Mechanism and Kinetics of Diesel Incomplete Combustion: ReaxFF Molecular Dynamics Based on a Multicomponent Fuel Model
- (2019) Zhuojun Chen et al. Journal of Physical Chemistry C
- Challenges and Opportunities for Bio-oil Refining: A Review
- (2019) Anamaria Paiva Pinheiro Pires et al. ENERGY & FUELS
- ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone
- (2019) Sarah Arvelos et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations
- (2019) Pei Zhao et al. ENERGY & FUELS
- Molecular simulations of carbon-based materials for selected CO2 separation and water treatment processes
- (2019) Daniel Bahamon et al. FLUID PHASE EQUILIBRIA
- Investigation on chemical and structural properties of coal- and petroleum-derived pitches and implications on physico-chemical properties (solubility, softening and coking)
- (2019) C. Russo et al. FUEL
- Coal composition and structural variation with rank and its influence on the coal-moisture interactions under coal seam temperature conditions – A review article
- (2019) M.A.A. Ahamed et al. JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
- Molecular simulations of phenol and ibuprofen removal from water using multilayered graphene oxide membranes
- (2019) D. Bahamon et al. MOLECULAR PHYSICS
- ReaxFF Study on the Effect of CaO on Cellulose Pyrolysis
- (2019) Ting Si et al. ENERGY & FUELS
- Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations
- (2019) Muye Feng et al. FUEL
- Hydrogen production from catalytic steam reforming of biomass pyrolysis oil or bio-oil derivatives: A review
- (2019) H.D. Setiabudi et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Insights into the Transport Properties of Electrolyte Solutions in a Hierarchical Carbon Electrode by Molecular Dynamics Simulations
- (2019) Mostafa Elabyouki et al. Journal of Physical Chemistry C
- Coke formation and deactivation during catalytic reforming of biomass and waste pyrolysis products: A review
- (2019) Aitor Ochoa et al. RENEWABLE & SUSTAINABLE ENERGY REVIEWS
- Industrial growth and emissions of CO2 in Ghana: The role of financial development and fossil fuel consumption
- (2019) Eric Abokyi et al. Energy Reports
- ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity
- (2019) Qifan Zhong et al. FUEL
- Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics
- (2019) Hyunguk Kwon et al. FUEL
- Size Effect of a Ni Nanocatalyst on Supercritical Water Gasification of Lignin by Reactive Molecular Dynamics Simulations
- (2019) You Han et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- 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
- (2018) Qifan Zhong et al. CARBON
- Two-step continuous upgrading of sawdust pyrolysis oil to deoxygenated hydrocarbons using hydrotreating and hydrodeoxygenating catalysts
- (2018) Gayoung Kim et al. CATALYSIS TODAY
- Co-pyrolysis of biomass and waste plastics as a thermochemical conversion technology for high-grade biofuel production: Recent progress and future directions elsewhere worldwide
- (2018) Benjamin Bernard Uzoejinwa et al. ENERGY CONVERSION AND MANAGEMENT
- Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD
- (2018) Song Han et al. FUEL
- Water assisted liquefaction of lignocellulose biomass by ReaxFF based molecular dynamic simulations
- (2018) Sean C. Rismiller et al. FUEL
- Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane
- (2018) Yalan Liu et al. FUEL
- Hydrodeoxygenation of biomass-derived oxygenates over metal carbides: from model surfaces to powder catalysts
- (2018) Zhexi Lin et al. GREEN CHEMISTRY
- Hydrothermal Degradation of Cellulose at Temperature from 200 to 300 °C
- (2018) Tanja Gagić et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Optimizing the performance of reactive molecular dynamics simulations for many-core architectures
- (2018) Hasan Metin Aktulga et al. INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS
- Mechanistic study of bio-oil catalytic steam reforming for hydrogen production: Acetic acid decomposition
- (2018) Xinbao Li et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Sulfur removal from petroleum coke during high-temperature pyrolysis. Analysis from TG-MS data and ReaxFF simulations
- (2018) Qifan Zhong et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study
- (2018) Kejiang Li et al. Journal of Chemical Theory and Computation
- Production of deoxygenated high carbon number hydrocarbons from furan condensates: Hydrodeoxygenation of biomass-based oxygenates
- (2018) Jangwoo Seo et al. CHEMICAL ENGINEERING JOURNAL
- ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion
- (2018) Qifan Zhong et al. COMBUSTION AND FLAME
- Catalytic fast pyrolysis of biomass over zeolites for high quality bio-oil – A review
- (2018) Md. Maksudur Rahman et al. FUEL PROCESSING TECHNOLOGY
- Combustion Mechanisms and Kinetics of Fuel Additives: A ReaxFF Molecular Simulation
- (2018) Zhuojun Chen et al. ENERGY & FUELS
- Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study
- (2018) Chowdhury Ashraf et al. FUEL
- Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations
- (2018) Amaël Obliger et al. LANGMUIR
- The multi-scale challenges of biomass fast pyrolysis and bio-oil upgrading: Review of the state of art and future research directions
- (2018) Mahdi Sharifzadeh et al. PROGRESS IN ENERGY AND COMBUSTION SCIENCE
- The catalytic effect of inherent and adsorbed metals on the fast/flash pyrolysis of biomass: A review
- (2018) Ange Nzihou et al. ENERGY
- Density Functional Theory and Microkinetic Studies of Bio-oil Decomposition on a Cobalt Surface: Formic Acid as a Model Compound
- (2017) Xinbao Li et al. ENERGY & FUELS
- Initial Reaction Mechanism of Bio-oil High-Temperature Oxidation Simulated with Reactive Force Field Molecular Dynamics
- (2017) Xiaolong Liu et al. ENERGY & FUELS
- Thiophenic Sulfur Transformation in a Carbon Anode during the Aluminum Electrolysis Process
- (2017) Qifan Zhong et al. ENERGY & FUELS
- ReaxFF molecular dynamics simulation of pyrolysis and combustion of pyridine
- (2017) Jia Liu et al. FUEL PROCESSING TECHNOLOGY
- Reactive Molecular Dynamics on Massively Parallel Heterogeneous Architectures
- (2017) Sudhir B. Kylasa et al. IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS
- Upgrading of sawdust pyrolysis oil to hydrocarbon fuels using tungstate-zirconia-supported Ru catalysts with less formation of cokes
- (2017) Inho Kim et al. JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
- Decomposition and Reaction of Polyvinyl Nitrate under Shock and Thermal Loading: A ReaxFF Reactive Molecular Dynamics Study
- (2017) Md Mahbubul Islam et al. Journal of Physical Chemistry C
- Treasure Na-ion anode from trash coke by adept electrolyte selection
- (2017) Marta Cabello et al. JOURNAL OF POWER SOURCES
- From cellulose to kerogen: molecular simulation of a geological process
- (2017) Lea Atmani et al. Chemical Science
- An Overview on Catalytic Hydrodeoxygenation of Pyrolysis Oil and Its Model Compounds
- (2017) Zhan Si et al. Catalysts
- Effect of structural anisotropy and pore-network accessibility on fluid transport in nanoporous Ti 3 SiC 2 carbide-derived carbon
- (2016) Amir H. Farmahini et al. CARBON
- Graphitization of amorphous carbons: A comparative study of interatomic potentials
- (2016) Carla de Tomas et al. CARBON
- Catalytic Reforming of Oxygenates: State of the Art and Future Prospects
- (2016) Di Li et al. CHEMICAL REVIEWS
- Quantifying Curvature in High-Resolution Transmission Electron Microscopy Lattice Fringe Micrographs of Coals
- (2016) Chang’an Wang et al. ENERGY & FUELS
- Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations
- (2016) Tingting Zhang et al. ENERGY & FUELS
- A critical comparison of pyrolysis of cellulose, lignin, and pine sawdust using an induction heating reactor
- (2016) Pranjali D. Muley et al. ENERGY CONVERSION AND MANAGEMENT
- Atomistic simulation of coal char isothermal oxy-fuel combustion: Char reactivity and behavior
- (2016) Haihui Xin et al. FUEL
- Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics
- (2016) Mo Zheng et al. FUEL
- ReaxFF and DFT study on the sulfur transformation mechanism during the oxidation process of lignite
- (2016) Guang-Yue Li et al. FUEL
- Reactive force field simulation studies on the combustion behavior of n -octanol
- (2016) Anand Bharti et al. FUEL PROCESSING TECHNOLOGY
- Formation and Oxidation/Gasification of Carbonaceous Deposits: A Review
- (2016) Shilpa Mahamulkar et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Neural network and ReaxFF comparison for Au properties
- (2016) Jacob R. Boes et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Photochemical Reactions of Cyclohexanone: Mechanisms and Dynamics
- (2016) Dorit Shemesh et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Formation and stability of gas-phase o-benzoquinone from oxidation of ortho-hydroxyphenyl: a combined neutral and distonic radical study
- (2016) Matthew B. Prendergast et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The ReaxFF reactive force-field: development, applications and future directions
- (2016) Thomas P Senftle et al. npj Computational Materials
- Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field
- (2015) Chenyu Zou et al. ACTA MATERIALIA
- Reactivity and kinetics for steam gasification of petroleum coke blended with black liquor in a micro fluidized bed
- (2015) Yuming Zhang et al. APPLIED ENERGY
- Interaction among bio-oil model components during oxidative degradation
- (2015) Wei Lv et al. BIOMASS & BIOENERGY
- Activated carbon efficient atomistic model construction that depicts experimentally-determined characteristics
- (2015) Yang Huang et al. CARBON
- Hybrid Reverse Monte Carlo simulation of amorphous carbon: Distinguishing between competing structures obtained using different modeling protocols
- (2015) Amir H. Farmahini et al. CARBON
- Construction Strategy for Atomistic Models of Coal Chars Capturing Stacking Diversity and Pore Size Distribution
- (2015) Chang’an Wang et al. ENERGY & FUELS
- Modeling the Change of Green Coke to Calcined Coke Using Qingdao High-Sulfur Petroleum Coke
- (2015) Jin Xiao et al. ENERGY & FUELS
- Comprehensive Investigation of Various Structural Features of Bituminous Coals Using Advanced Analytical Techniques
- (2015) Kejiang Li et al. ENERGY & FUELS
- A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds
- (2015) Bo Chen et al. FUEL
- Influence of maceral composition on the structure, properties and behaviour of chars derived from South African coals
- (2015) Mokone J. Roberts et al. FUEL
- Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials
- (2015) Betsy M. Rice et al. Journal of Chemical Theory and Computation
- Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
- (2015) Malte Döntgen et al. Journal of Chemical Theory and Computation
- Efficient global optimization of reactive force-field parameters
- (2015) Mark Dittner et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical Aspects
- (2015) Judith Würmel et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene
- (2015) Sriram Goverapet Srinivasan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Effect of chemical structure and cross-link density on the heat resistance of phenolic resin
- (2015) Yong Wang et al. POLYMER DEGRADATION AND STABILITY
- Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water
- (2015) Osvalds Verners et al. SURFACE SCIENCE
- Hydrothermal conversion of lignin to substituted phenols and aromatic ethers
- (2014) Rawel Singh et al. BIORESOURCE TECHNOLOGY
- ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production
- (2014) Ariana Beste ENERGY & FUELS
- Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF
- (2014) Sanjukta Bhoi et al. FUEL
- The progress in water gas shift and steam reforming hydrogen production technologies – A review
- (2014) Trevor L. LeValley et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field
- (2014) Fidel Castro-Marcano et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques
- (2014) H. Z. Fang et al. JOURNAL OF APPLIED PHYSICS
- Unimolecular thermal decomposition of dimethoxybenzenes
- (2014) David J. Robichaud et al. JOURNAL OF CHEMICAL PHYSICS
- General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide
- (2014) Andres Jaramillo-Botero et al. Journal of Chemical Theory and Computation
- PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
- (2014) S.B. Kylasa et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Reaction analysis and visualization of ReaxFF molecular dynamics simulations
- (2014) Jian Liu et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production
- (2014) Ariana Beste JOURNAL OF PHYSICAL CHEMISTRY A
- Discovering chemistry with an ab initio nanoreactor
- (2014) Lee-Ping Wang et al. Nature Chemistry
- Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics
- (2014) Xiaolong Liu et al. POLYMER DEGRADATION AND STABILITY
- A review of hydrothermal biomass processing
- (2014) Kubilay Tekin et al. RENEWABLE & SUSTAINABLE ENERGY REVIEWS
- Emission of Highly Activated Soot Particulate-The Other Side of the Coin with Modern Diesel Engines
- (2013) Benjamin Frank et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Petroleum coke gasification: A review
- (2013) Bontu N. Murthy et al. CANADIAN JOURNAL OF CHEMICAL ENGINEERING
- Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations
- (2013) Fidel Castro-Marcano et al. COMBUSTION AND FLAME
- Overview of Analytical Methods Used for Chemical Characterization of Pyrolysis Bio-oil
- (2013) Martin Staš et al. ENERGY & FUELS
- The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study
- (2013) Jinli Zhang et al. FUEL
- Global optimization of parameters in the reactive force field ReaxFF for SiOH
- (2013) Henrik R. Larsson et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Parameterization of a reactive force field using a Monte Carlo algorithm
- (2013) E. Iype et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics
- (2013) Mo Zheng et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations
- (2013) Tingting Qi et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Effect of the molecular structure of phenolic novolac precursor resins on the properties of phenolic fibers
- (2013) Yong-Gang Ying et al. MATERIALS CHEMISTRY AND PHYSICS
- Origin of additional capacities in metal oxide lithium-ion battery electrodes
- (2013) Yan-Yan Hu et al. NATURE MATERIALS
- A review on the methods for biomass to energy conversion systems design
- (2013) Sebnem Yılmaz et al. RENEWABLE & SUSTAINABLE ENERGY REVIEWS
- Recent Advances in Hydrotreating of Pyrolysis Bio-Oil and Its Oxygen-Containing Model Compounds
- (2013) Huamin Wang et al. ACS Catalysis
- Influence of pyrolysis temperature on physicochemical properties of biochar obtained from the fast pyrolysis of pitch pine (Pinus rigida)
- (2012) Kwang Ho Kim et al. BIORESOURCE TECHNOLOGY
- Pathways for the formation and evolution of peptides in prebiotic environments
- (2012) Grégoire Danger et al. CHEMICAL SOCIETY REVIEWS
- Impact of fuel formulation on the nanostructure and reactivity of diesel soot
- (2012) Kuen Yehliu et al. COMBUSTION AND FLAME
- Quantitative differentiation of poorly ordered soot nanostructures: A semi-empirical approach
- (2012) P. Toth et al. FUEL
- A molecular model for Illinois No. 6 Argonne Premium coal: Moving toward capturing the continuum structure
- (2012) Fidel Castro-Marcano et al. FUEL
- Fullerene-like models for microporous carbon
- (2012) Peter J. F. Harris JOURNAL OF MATERIALS SCIENCE
- ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures
- (2012) Xue-Min Cheng et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Renewable fuels via catalytic hydrodeoxygenation
- (2011) T.V. Choudhary et al. APPLIED CATALYSIS A-GENERAL
- Review of fast pyrolysis of biomass and product upgrading
- (2011) A.V. Bridgwater BIOMASS & BIOENERGY
- Development of an HRTEM image analysis method to quantify carbon nanostructure
- (2011) Kuen Yehliu et al. COMBUSTION AND FLAME
- Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D
- (2011) Victor Fernandez-Alos et al. COMBUSTION AND FLAME
- Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
- (2011) Fidel Castro-Marcano et al. COMBUSTION AND FLAME
- The molecular representations of coal – A review
- (2011) Jonathan P. Mathews et al. FUEL
- Experimental Study of Biomass Pyrolysis Based on Three Major Components: Hemicellulose, Cellulose, and Lignin
- (2011) Tingting Qu et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials
- (2011) Hu-Jun Qian et al. Journal of Chemical Theory and Computation
- Simulating the changes in carbon structure during the burn-off process
- (2011) Sylwester Furmaniak et al. JOURNAL OF COLLOID AND INTERFACE SCIENCE
- Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics
- (2011) Lianchi Liu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Atomistic models for disordered nanoporous carbons using reactive force fields
- (2011) Jeremy C. Palmer et al. MICROPOROUS AND MESOPOROUS MATERIALS
- Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
- (2011) Michael F. Russo et al. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
- Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
- (2011) H.M. Aktulga et al. PARALLEL COMPUTING
- Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane
- (2010) Quan-De Wang et al. COMBUSTION AND FLAME
- Catalytic routes for the conversion of biomass into liquid hydrocarbon transportation fuels
- (2010) Juan Carlos Serrano-Ruiz et al. Energy & Environmental Science
- Zeolite-catalyzed biomass conversion to fuels and chemicals
- (2010) Esben Taarning et al. Energy & Environmental Science
- The utility of coal molecular models
- (2010) Jonathan P. Mathews et al. FUEL PROCESSING TECHNOLOGY
- Radicals from the Gas-Phase Pyrolysis of Catechol: 1.o-Semiquinone andipso-Catechol Radicals
- (2010) Lavrent Khachatryan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Modeling initial stage of phenolic pyrolysis: Graphitic precursor formation and interfacial effects
- (2010) Tapan G. Desai et al. POLYMER
- Renewable Chemical Commodity Feedstocks from Integrated Catalytic Processing of Pyrolysis Oils
- (2010) T. P. Vispute et al. SCIENCE
- Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion
- (2009) Biswajit Saha et al. ACS Nano
- Catalytic effect of black liquor on the gasification reactivity of petroleum coke
- (2009) Xiuli Zhan et al. APPLIED ENERGY
- Detailed structural models for activated carbons from molecular simulation
- (2009) J.C. Palmer et al. CARBON
- Towards a detailed soot model for internal combustion engines
- (2009) Sebastian Mosbach et al. COMBUSTION AND FLAME
- Modelling the internal structure of nascent soot particles
- (2009) Tim S. Totton et al. COMBUSTION AND FLAME
- Microstructure of carbon derived from mangrove charcoal and its application in Li-ion batteries
- (2009) Tao Liu et al. ELECTROCHIMICA ACTA
- Biorefineries: Current activities and future developments
- (2009) Ayhan Demirbas ENERGY CONVERSION AND MANAGEMENT
- Potential contribution of biomass to the sustainable energy development
- (2009) M. Fatih Demirbas et al. ENERGY CONVERSION AND MANAGEMENT
- Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field
- (2009) De-en Jiang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Experimental comparison of biomass chars with other catalysts for tar reduction
- (2008) Z. Abu El-Rub et al. FUEL
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
- (2008) Kimberly Chenoweth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation
- (2008) Thanh X. Nguyen et al. LANGMUIR
- Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field
- (2008) Elodie Salmon et al. ORGANIC GEOCHEMISTRY
- Formation and structure of amorphous carbon char from polymer materials
- (2008) John W. Lawson et al. PHYSICAL REVIEW B
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search