Simulation strategies for ReaxFF molecular dynamics in coal pyrolysis applications: A review
出版年份 2023 全文链接
标题
Simulation strategies for ReaxFF molecular dynamics in coal pyrolysis applications: A review
作者
关键词
-
出版物
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
Volume 170, Issue -, Pages 105882
出版商
Elsevier BV
发表日期
2023-01-26
DOI
10.1016/j.jaap.2023.105882
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。- Analysis of oxidation pathways for characteristic groups in coal spontaneous combustion
- (2022) Yanni Zhang et al. ENERGY
- Insight into structural evolution and detailed non-isothermal kinetic analysis for coal pyrolysis
- (2022) Qing He et al. ENERGY
- Coal-CH4/CO2 high-low orbit adsorption characteristics based on molecular simulation
- (2022) Li Zhao et al. FUEL
- Transformation behaviour of pyrite during microwave desulfurization from coal: Phase and structural change of Fe-S compounds
- (2022) Yucen Kuang et al. FUEL
- Structural characterization of high fidelity for bituminous and semi-anthracite: Insights from spectral analysis and modeling
- (2022) Bin Gao et al. FUEL
- Assessing pyrolysis behavior of silicon-containing arylacetylene resin via experiments and ReaxFF MD simulations
- (2022) Fangjuan Zheng et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Insights into the Molecular Structure of Yangchangwan Subbituminous Coal Based on the Combination of Experimental and Multi-Scale Computational Descriptions
- (2022) Jinpeng Zhang et al. Solid Fuel Chemistry
- Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
- (2022) Seba AlAreeqi et al. CARBON
- Interactions between Mg2+-doped kaolinite and coal: Insights from DFT calculation and flotation
- (2022) Jun Chen et al. APPLIED SURFACE SCIENCE
- Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics
- (2022) Mo Zheng et al. FUEL
- Molecular insight into pyrolysis processes via reactive force field molecular dynamics: A state-of-the-art review
- (2022) Guixiang Li et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Investigating the reaction mechanism of light tar for Shenfu bituminous coal pyrolysis
- (2022) Zhao Lei et al. ENERGY
- Insight into the influence of calcium on the co-pyrolysis of coal and polystyrene
- (2022) Bang Wu et al. FUEL
- Co-pyrolysis behaviors of coal and polyethylene by combining in-situ Py-TOF-MS and reactive molecular dynamics
- (2022) Wei Feng et al. FUEL
- Construction of different metamorphic degree coal models and corresponding adsorption characteristics based on molecular simulation
- (2022) Qing Han et al. JOURNAL OF MOLECULAR STRUCTURE
- Effect of H2O on the Transformation of Sulfur during Demineralized Coal Pyrolysis: Molecular Dynamics Simulation Using ReaxFF
- (2021) Min Wang et al. ENERGY & FUELS
- Changes in the structure and mechanical properties of a typical coal induced by water immersion
- (2021) Ting Ai et al. INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES
- Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics
- (2021) Andrew I. Jewett et al. JOURNAL OF MOLECULAR BIOLOGY
- Experimental study on pore structure evolution of coal in macroscopic, mesoscopic, and microscopic scales during liquid nitrogen cyclic cold-shock fracturing
- (2021) Yong Sun et al. FUEL
- Developing micro-Raman spectroscopy for char structure characterization in the scale of micro- and bulk: A case study of Zhundong coal pyrolysis
- (2021) Jun Xu et al. FUEL
- Study on the effect of inherent AAEM on char structure evolution during coal pyrolysis by in-situ Raman and TG
- (2021) Junqin Yu et al. FUEL
- Residues characteristics and structural evolution of Naomaohu coal during a mild direct liquefaction process
- (2021) Shisheng Liang et al. FUEL PROCESSING TECHNOLOGY
- 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
- Numerical investigation on the influence of micropore structure characteristics on gas seepage in coal with lattice Boltzmann method
- (2021) Min Yan et al. ENERGY
- ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion
- (2021) Xiaoxia Li et al. ENERGY & FUELS
- Construction of vitrinite molecular structures based on 13C NMR and FT-IR analysis: Fundamental insight into coal thermoplastic properties
- (2021) Jieping Wang 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
- Elucidation of elemental and structural changes in high-volatile bituminous coal during thermal treatment by X-ray diffraction and terahertz time-domain spectroscopy
- (2021) Menghan Yang et al. FUEL
- A large-scale molecular model of Fenghuangshan anthracite coal
- (2021) Yu Zhang et al. FUEL
- The migration and transformation of sodium carboxylate during Zhundong coal pyrolysis and combustion: A ReaxFF simulation study
- (2021) Ting Si et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics
- (2021) Mingjie Gao et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Molecular structure characterization of bituminous coal in Northern China via XRD, Raman and FTIR spectroscopy
- (2021) Jingyu Jiang et al. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Measuring dynamic competitive relationship and intensity among the global coal importing trade
- (2021) Wenya Wang et al. APPLIED ENERGY
- How to achieve the first step of the carbon-neutrality 2060 target in China: The coal substitution perspective
- (2021) Zhijie Jia et al. ENERGY
- A comprehensive understanding of the synergistic effect during co-pyrolysis of polyvinyl chloride (PVC) and coal
- (2021) Dikun Hong et al. ENERGY
- ReaxFF study on combustion mechanism of ethanol/nitromethane
- (2021) Liang Song et al. FUEL
- Stress degradation mechanism of coal macromolecular structure: Insights from molecular dynamics simulation and quantum chemistry calculations
- (2021) Yanhui Yang et al. FUEL
- The evolution characteristics of bituminous coal in the process of pyrolysis at elevated pressure
- (2021) Wenda Zhang et al. FUEL
- Research on the relationship between the structure and pyrolysis characteristics of pretreated Shendong coal
- (2021) Luyao Qiang et al. FUEL
- A reactive molecular dynamics study of HCN oxidation during pressurized oxy-fuel combustion
- (2021) Dikun Hong et al. FUEL PROCESSING TECHNOLOGY
- Research on the microscopic reaction mechanism of cellulose pyrolysis using the molecular dynamics simulation
- (2021) Zhiwei Liu et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Exploring molecular structure characteristics and chemical index of Qinghua bituminous coal: A comprehensive insight from single molecule of macerals to particles with various sizes
- (2021) Qiang Wang et al. POWDER TECHNOLOGY
- Study on the Formation Mechanism of the Pyrolysis Products of Lignite at Different Temperatures Based on ReaxFF-MD
- (2021) Xin He et al. ACS Omega
- Molecular simulation for physisorption characteristics of O2 in low-rank coals
- (2021) Bo Tan et al. ENERGY
- Investigating the trigger mechanism of Shenfu bituminous coal pyrolysis
- (2021) Zhao Lei et al. FUEL
- Pyrolysis mechanisms of coal extracts based on TG-FTIR and ReaxFF MD study
- (2021) Jiaxun Liu et al. FUEL PROCESSING TECHNOLOGY
- A study on the structure of Naomaohu coal and its suitability for direct coal liquefaction
- (2021) He Li et al. FUEL PROCESSING TECHNOLOGY
- A new constructed macromolecule-pore structure of anthracite and its related gas adsorption: A molecular simulation study
- (2020) Tingting Yin et al. INTERNATIONAL JOURNAL OF COAL GEOLOGY
- Catalytic supercritical water gasification mechanism of coal
- (2020) Zhiwei Ge et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments
- (2020) Mo Zheng et al. FUEL
- Nanoscale pore structure of Carboniferous coals from the Ukrainian Donets Basin: A combined HRTEM and gas sorption study
- (2020) S. Vranjes-Wessely et al. INTERNATIONAL JOURNAL OF COAL GEOLOGY
- Molecular Model Construction and Evaluation of Jincheng Anthracite
- (2020) Guochao Yan et al. ACS Omega
- Insight into the calcium carboxylate release behavior during Zhundong coal pyrolysis and combustion
- (2020) Dikun Hong et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Molecular Structure Characterization of CS2–NMP Extract and Residue for Malan Bituminous Coal via Solid-State 13C NMR, FTIR, XPS, XRD, and CAMD Techniques
- (2020) Chuange Wang et al. ENERGY & FUELS
- Combined Molecular Simulations and Experimental Study of Methane Adsorption on Anthracite
- (2020) Xiaoyu Zhang et al. ENERGY & FUELS
- Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation
- (2020) Qiang Liu et al. FUEL
- Quantitative characterization of coal structure by high-resolution CP/MAS 13C solid-state NMR spectroscopy
- (2020) He Yang et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics
- (2020) Nikita Orekhov et al. CARBON
- Construction of bituminous coal vitrinite and inertinite molecular assisted by 13C NMR, FTIR and XPS
- (2020) An Ping et al. JOURNAL OF MOLECULAR STRUCTURE
- Molecular simulation of N2 and CO2 injection into a coal model containing adsorbed methane at different temperatures
- (2020) Yang Bai et al. ENERGY
- ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene
- (2020) Dikun Hong et al. ENERGY
- Evolution of carbon structure and functional group during Shenmu lump coal pyrolysis
- (2020) Dexi Meng et al. FUEL
- Influence of pore structure and surface free energy on the contents of adsorbed and free methane in tectonically deformed coal
- (2020) Guanwen Lu et al. FUEL
- Effect of temperature on Shenfu coal pyrolysis process related to its chemical structure transformation
- (2020) Kai Xu et al. FUEL PROCESSING TECHNOLOGY
- The future of coal supply in China based on non-fossil energy development and carbon price strategies
- (2020) Dingfei Jie et al. ENERGY
- Effect of steam on the transformation of sulfur during demineralized coal pyrolysis
- (2019) Min Wang et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Construction of a multi-component molecular model of Fugu coal for ReaxFF-MD pyrolysis simulation
- (2019) Mingjie Gao et al. ENERGY & FUELS
- Effects of chemical composition, disorder degree and crystallite structure of coal macromolecule on nanopores (0.4–150 nm) in different rank naturally-matured coals
- (2019) Yu Liu et al. FUEL
- Theoretical study of the formation mechanism of sulfur-containing gases in the CO2 gasification of lignite
- (2019) Shi-Yun Chen et al. FUEL
- Modeling of molecular and properties of anthracite base on structural accuracy identification methods
- (2019) Xin Cui et al. JOURNAL OF MOLECULAR STRUCTURE
- Transferability in interatomic potentials for carbon
- (2019) Carla de Tomas et al. CARBON
- Accelerating Membrane Simulations with Hydrogen Mass Repartitioning
- (2019) Curtis Balusek et al. Journal of Chemical Theory and Computation
- Germany’s decision to phase out coal by 2038 lags behind citizens’ timing preferences
- (2019) Adrian Rinscheid et al. Nature Energy
- Study of non-isothermal pyrolysis mechanism of lignite using ReaxFF molecular dynamics simulations
- (2019) Fang Xu et al. FUEL
- Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation
- (2019) Mo Zheng et al. FUEL
- Mechanolysis mechanisms of the fused aromatic rings of anthracite coal under shear stress
- (2019) Jin Wang et al. FUEL
- The composition and structure of n-hexane insoluble-hot benzene soluble fraction and hot benzene insoluble fraction from low temperature coal tar
- (2019) Ming Sun et al. FUEL
- Experiments and molecular dynamics simulations on the adsorption of naphthalenesulfonic formaldehyde condensates at the coal-water interface
- (2019) Hai-Yun Lu et al. FUEL
- ReaxFF-based molecular dynamics simulation of the initial pyrolysis mechanism of lignite
- (2019) Fang Xu et al. FUEL PROCESSING TECHNOLOGY
- Formation of thermogenic gases with coalification: FTIR and DFT examination of vitrinite rich coals
- (2019) Ashish Kumar Ghosh et al. INTERNATIONAL JOURNAL OF COAL GEOLOGY
- 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
- Optimizing combustion of coal fired boilers for reducing NOx emission using Gaussian Process
- (2018) Chunlin Wang et al. ENERGY
- Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics
- (2018) Mo Zheng et al. FUEL
- Theoretical study of the CO formation mechanism in the CO 2 gasification of lignite
- (2018) Guang-Yue Li et al. FUEL
- Grand canonical Monte Carlo simulations of pore structure influence on methane adsorption in micro-porous carbons with applications to coal and shale systems
- (2018) Wenhui Song et al. FUEL
- Investigation on solubility of multicomponents from semi-anthracite coal and its effect on coal structure by Fourier transform infrared spectroscopy and X-ray diffraction
- (2018) Xiaodong Zhang et al. FUEL PROCESSING TECHNOLOGY
- Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics
- (2018) Mingjie Gao et al. FUEL PROCESSING TECHNOLOGY
- Construction of a molecular structure model of mild-oxidized Chinese lignite using Gaussian09 based on data from FTIR, solid state 13C-NMR
- (2018) Youzhi Lu et al. JOURNAL OF MOLECULAR MODELING
- Coordination and structure of Ca(II)-acetate complexes in aqueous solution studied by a combination of Raman and XAFS spectroscopies
- (2018) Álvaro Muñoz Noval et al. JOURNAL OF MOLECULAR STRUCTURE
- Developing detailed chemical kinetic mechanisms for fuel combustion
- (2018) Henry J. Curran PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Competitive or additive behavior for H2O and CO2 gasification of coal char? Exploration via simplistic atomistic simulation
- (2018) Yongbo Du et al. CARBON
- ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion
- (2018) Qifan Zhong et al. COMBUSTION AND FLAME
- Performance characteristics of asphalt materials based on molecular dynamics simulation – A review
- (2018) Zixuan Chen et al. CONSTRUCTION AND BUILDING MATERIALS
- Use of FTIR, XPS, NMR to characterize oxidative effects of NaClO on coal molecular structures
- (2018) Zhenhua Jing et al. INTERNATIONAL JOURNAL OF COAL GEOLOGY
- Effect of calcium on the secondary reactions of tar from Zhundong coal pyrolysis: A molecular dynamics simulation using ReaxFF
- (2018) Dikun Hong et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Optimal Temperature Evaluation in Molecular Dynamics Simulations with a Large Time Step
- (2018) Jaewoon Jung et al. Journal of Chemical Theory and Computation
- Large Scale Molecular Model Construction of Xishan Bituminous Coal
- (2017) Zhiqiang Zhang et al. ENERGY & FUELS
- Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics
- (2017) Mo Zheng et al. ENERGY & FUELS
- Pyrolysis behavior and kinetics of the trapped small molecular phase in a lignite
- (2017) Bin Tian et al. ENERGY CONVERSION AND MANAGEMENT
- Ultra micropores in macromolecular structure of subbituminous coal vitrinite
- (2017) Yu Liu et al. FUEL
- FTIR and Raman spectroscopy characterization of functional groups in various rank coals
- (2017) Xueqiu He et al. FUEL
- Moisture removal mechanism of low-rank coal by hydrothermal dewatering: Physicochemical property analysis and DFT calculation
- (2017) Junhong Wu et al. FUEL
- Molecular dynamics simulations of Zhundong coal pyrolysis using reactive force field
- (2017) Dikun Hong et al. FUEL
- Construction of the molecular structure model of the Shengli lignite using TG-GC/MS and FTIR spectrometry data
- (2017) Li Feng et al. FUEL
- A reactive molecular dynamics study of CH 4 combustion in O 2 /CO 2 /H 2 O environments
- (2017) Dikun Hong et al. FUEL PROCESSING TECHNOLOGY
- ReaxFF molecular dynamics simulation of pyrolysis and combustion of pyridine
- (2017) Jia Liu et al. FUEL PROCESSING TECHNOLOGY
- Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation
- (2017) Mo Zheng et al. MOLECULAR SIMULATION
- Graphitization of amorphous carbons: A comparative study of interatomic potentials
- (2016) Carla de Tomas et al. CARBON
- Release behavior and formation mechanism of polycyclic aromatic hydrocarbons during coal pyrolysis
- (2016) Meiqi Gao et al. CHEMOSPHERE
- Quantifying Curvature in High-Resolution Transmission Electron Microscopy Lattice Fringe Micrographs of Coals
- (2016) Chang’an Wang et al. ENERGY & FUELS
- Atomistic simulation of coal char isothermal oxy-fuel combustion: Char reactivity and behavior
- (2016) Haihui Xin et al. FUEL
- Examination of structural models and bonding characteristics of coals
- (2016) Bin Zhou 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
- A ReaxFF molecular dynamics study on the mechanism of organic sulfur transformation in the hydropyrolysis process of lignite
- (2016) Ying-Hua Liang et al. FUEL PROCESSING TECHNOLOGY
- Structure of some western Anatolia coals investigated by FTIR, Raman, 13C solid state NMR spectroscopy and X-ray diffraction
- (2016) Mustafa Baysal et al. INTERNATIONAL JOURNAL OF COAL GEOLOGY
- Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics
- (2016) Susanna Monti et al. Journal of Physical Chemistry Letters
- The ReaxFF reactive force-field: development, applications and future directions
- (2016) Thomas P Senftle et al. npj Computational Materials
- A comprehensive review on the applications of coal fly ash
- (2015) Z.T. Yao et al. EARTH-SCIENCE REVIEWS
- Construction Strategy for Atomistic Models of Coal Chars Capturing Stacking Diversity and Pore Size Distribution
- (2015) Chang’an Wang et al. ENERGY & FUELS
- Gas evolution characteristics during pyrolysis and catalytic pyrolysis of coals by TG–MS and in a high-frequency furnace
- (2015) Lu Ding et al. FUEL
- Effect of coal rank on structure and dielectric properties of chars
- (2015) Haiyu Liu 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
- TG–GC–MS study of volatile products from Shengli lignite pyrolysis
- (2015) Qiongqiong He et al. FUEL
- Chemical–structural properties of South African bituminous coals: Insights from wide angle XRD–carbon fraction analysis, ATR–FTIR, solid state 13 C NMR, and HRTEM techniques
- (2015) Gregory N. Okolo et al. FUEL
- Modeling of kraft lignin pyrolysis based on bond dissociation and fragments coupling
- (2015) Xiaojin Guo et al. FUEL PROCESSING TECHNOLOGY
- Unveiling the initial pyrolytic mechanisms of cellulose by DFT study
- (2015) Yayun Zhang et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF
- (2014) Sanjukta Bhoi et al. FUEL
- Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation
- (2014) Jin-Hui Zhan et al. FUEL
- 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
- Reaction analysis and visualization of ReaxFF molecular dynamics simulations
- (2014) Jian Liu et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study
- (2014) Mitchell A. Wood et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis
- (2014) Xiaoxia Li et al. MOLECULAR SIMULATION
- A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts
- (2014) Patrick H Willoughby et al. Nature Protocols
- Investigation of Structural Characteristics of Thermally Metamorphosed Coal by FTIR Spectroscopy and X-ray Diffraction
- (2013) Wu Dun et al. ENERGY & FUELS
- Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics
- (2013) Mo Zheng et al. ENERGY & FUELS
- Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis
- (2013) Mo Zheng et al. ENERGY & FUELS
- A study of slow pyrolysis of one low rank coal via pyrolysis–GC/MS
- (2013) Caroline Lievens et al. FUEL PROCESSING TECHNOLOGY
- Structural characteristics of coal functional groups using quantum chemistry for quantification of infrared spectra
- (2013) Hai-hui Xin et al. FUEL PROCESSING TECHNOLOGY
- ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound
- (2013) Zhijun Diao et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics
- (2013) Mo Zheng et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Fine Structure Evaluation of the Pair Distribution Function with Molecular Models of the Argonne Premium Coals
- (2012) Fidel Castro-Marcano et al. ENERGY & FUELS
- The structural alignment of coal and the analogous case of Argonne Upper Freeport coal
- (2012) Jonathan P. Mathews 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
- A review on water in low rank coals: The existence, interaction with coal structure and effects on coal utilization
- (2012) Jianglong Yu et al. FUEL PROCESSING TECHNOLOGY
- Influences of chemical structure and physical properties of coal macerals on coal liquefaction by quantum chemistry calculation
- (2012) Jie Feng et al. FUEL PROCESSING TECHNOLOGY
- 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
- Improved Inheritance Algorithm for the Assembly of Coal Fragments
- (2011) Zhao Lei et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field
- (2011) Michael F. Russo et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane
- (2010) Quan-De Wang et al. COMBUSTION AND FLAME
- Characterization of Proton Transfer in Co-Crystals by X-ray Photoelectron Spectroscopy (XPS)
- (2010) Joanna S. Stevens et al. CRYSTAL GROWTH & DESIGN
- The utility of coal molecular models
- (2010) Jonathan P. Mathews et al. FUEL PROCESSING TECHNOLOGY
- Progress and Outlook in Monte Carlo Simulations
- (2010) Doros N. Theodorou INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- First-principles and classical molecular dynamics simulation of shocked polymers
- (2010) Thomas R. Mattsson et al. PHYSICAL REVIEW B
- Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field
- (2009) Luzheng Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures
- (2009) Elodie Salmon et al. ORGANIC GEOCHEMISTRY
- Improved Low-Volatile Bituminous Coal Representation: Incorporating the Molecular-Weight Distribution
- (2008) Marielle R. Narkiewicz et al. ENERGY & FUELS
- Uncertainty assessment of coal tonnage by spatial modeling of seam distribution and coal quality
- (2008) Mohamad Nur Heriawan et al. INTERNATIONAL JOURNAL OF COAL GEOLOGY
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
- (2008) Kimberly Chenoweth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems
- (2008) M. L. Klein et al. SCIENCE
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search