ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion

Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics

(2021) Mo Zheng et al.   ENERGY & FUELS

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

Study on N-guanylurea-dinitramide (GUDN) decomposition using theoretical simulations, online photoionization mass spectrometry and TG-DSC-IR-MS experiments

(2021) Liping Jiang et al.   COMBUSTION AND FLAME

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

Advances in Multiscale Modeling of Lignocellulosic Biomass

(2020) Peter N. Ciesielski et al.   ACS Sustainable Chemistry & Engineering

Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments

(2020) Mo Zheng et al.   FUEL

Scalable molecular dynamics on CPU and GPU architectures with NAMD

(2020) James C. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Heuristics for chemical species identification in dense systems

(2020) Betsy M. Rice et al.   JOURNAL OF CHEMICAL PHYSICS

Refining Fuel Composition of RP-3 Chemical Surrogate Models by Reactive Molecular Dynamics and Machine Learning

(2020) Song Han et al.   ENERGY & FUELS

The oxidation mechanism investigation of benzene catalyzed by palladium nanoparticle: A ReaxFF molecular dynamics

(2020) Mingrui Wei et al.   FUEL

Hydrogen peroxide oxidation degradation of a low-rank Naomaohu coal

(2020) Yankun Xiong et al.   FUEL PROCESSING TECHNOLOGY

Review of Chemical Reactivity of Singlet Oxygen with Organic Fuels and Contaminants

(2020) Jomana Al‐Nu'airat et al.   CHEMICAL RECORD

Insight into the aromatic ring structures of a low-rank coal by step-wise oxidation degradation

(2020) Yankun Xiong et al.   FUEL PROCESSING TECHNOLOGY

Millimeter-Scale and Billion-Atom Reactive Force Field Simulation on Sunway Taihulight

(2020) Ping Gao et al.   IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS

A realistic skeletal mechanism for the oxidation of biodiesel surrogate composed of long carbon chain and polyunsaturated compounds

(2020) Gang Wu et al.   FUEL

Erosion of Spacecraft Metals due to Atomic Oxygen: A Molecular Dynamics Simulation

(2019) Liam S. Morrissey et al.   JOURNAL OF SPACECRAFT AND ROCKETS

Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data

(2019) Yanze Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations

(2019) Chunxing Ren et al.   Journal of Chemical Information and Modeling

Construction of a multi-component molecular model of Fugu coal for ReaxFF-MD pyrolysis simulation

(2019) Mingjie Gao et al.   ENERGY & FUELS

Lignin structure and its engineering

(2019) John Ralph et al.   CURRENT OPINION IN BIOTECHNOLOGY

Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach

(2019) Hiroya Nakata et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

(2019) Malgorzata Kowalik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactive Molecular Dynamics Simulations of Atomic Oxygen Impact on Epoxies with Different Chemistries

(2019) Chowdhury Ashraf et al.   Journal of Physical Chemistry C

Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations

(2019) Pei Zhao et al.   ENERGY & FUELS

Chemical dynamics characteristics of Kapton polyimide damaged by electron beam irradiation

(2019) Ali Rahnamoun et al.   POLYMER

Reaction Mechanisms in Pyrolysis of Hardwood, Softwood, and Kraft Lignin Revealed by ReaxFF MD Simulations

(2019) Tingting Zhang et al.   ENERGY & FUELS

Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation

(2019) Mo Zheng et al.   FUEL

Reaction Mechanism of Embedding Oxidizing Small Molecules in Energetic Materials to Improve the Energy by Reactive Molecular Dynamics Simulations

(2019) Yiwen Xiao et al.   Journal of Physical Chemistry C

Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learning

(2019) Feng Guo et al.   COMPUTATIONAL MATERIALS SCIENCE

Reactive molecular dynamics simulation on thermal decomposition of n-heptane and methylcyclohexane initiated by nitroethane

(2019) Yulei Guan et al.   FUEL

Review on synthesis and properties of high-energy-density liquid fuels: Hydrocarbons, nanofluids and energetic ionic liquids

(2018) Xiangwen Zhang et al.   CHEMICAL ENGINEERING SCIENCE

Laser ignition of CL-20 (hexanitrohexaazaisowurtzitane) cocrystals

(2018) Andrew McBain et al.   COMBUSTION AND FLAME

A physics-based approach to modeling real-fuel combustion chemistry - I. Evidence from experiments, and thermodynamic, chemical kinetic and statistical considerations

(2018) Hai Wang et al.   COMBUSTION AND FLAME

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

Development of an optimization methodology for formulating both jet fuel and diesel fuel surrogates and their associated skeletal oxidation mechanisms

(2018) Wenbin Yu et al.   FUEL

Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics

(2018) Mo Zheng et al.   FUEL

Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics

(2018) Mingjie Gao et al.   FUEL PROCESSING TECHNOLOGY

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

(2018) Aniruddh Vashisth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

(2018) Weiwei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Developing detailed chemical kinetic mechanisms for fuel combustion

(2018) Henry J. Curran   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study

(2018) Chowdhury Ashraf et al.   FUEL

Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations

(2017) Song Han et al.   ENERGY & FUELS

Molecular Simulation of the Catalytic Cracking of Hexadecane on ZSM-5 Catalysts Based on Reactive Force Field (ReaxFF)

(2017) Zhuojun Chen 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

Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics

(2017) Mo Zheng et al.   ENERGY & FUELS

On the structure of softwood kraft lignin

(2017) Claudia Crestini et al.   GREEN CHEMISTRY

Reactive Molecular Dynamics on Massively Parallel Heterogeneous Architectures

(2017) Sudhir B. Kylasa et al.   IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS

Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations

(2017) Leif C. Kröger et al.   Journal of Chemical Theory and Computation

Nature of the Enhanced Self-Heating Ability of Imperfect Energetic Crystals Relative to Perfect Ones

(2017) Chuan Deng et al.   Journal of Physical Chemistry C

Initial Decay Mechanism of the Heated CL-20/HMX Cocrystal: A Case of the Cocrystal Mediating the Thermal Stability of the Two Pure Components

(2017) Xianggui Xue et al.   Journal of Physical Chemistry C

Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics

(2017) Tingting Zhang et al.   LANGMUIR

Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation

(2017) Mo Zheng et al.   MOLECULAR SIMULATION

ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions

(2017) Chowdhury Ashraf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lignocellulosic biomass pyrolysis mechanism: A state-of-the-art review

(2017) Shurong Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Thermal Sensitivity of CL20/DNB Co-crystal Research via Molecular Dynamics Simulations

(2016) Zhen Yang et al.   ACTA CHIMICA SINICA

Relevance of carbon structure to formation of tar and liquid alkane during coal pyrolysis

(2016) Peng Liu et al.   APPLIED ENERGY

Graphics processing units in bioinformatics, computational biology and systems biology

(2016) Marco S. Nobile et al.   BRIEFINGS IN BIOINFORMATICS

Time for pairing: cocrystals as advanced energetic materials

(2016) Jiaheng Zhang et al.   CRYSTENGCOMM

Advances in free-energy-based simulations of protein folding and ligand binding

(2016) Alberto Perez et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations

(2016) Tingting Zhang et al.   ENERGY & FUELS

Toward Controlled Ionization Conditions for ESI-FT-ICR-MS Analysis of Bio-Oils from Lignocellulosic Material

(2016) Jasmine Hertzog et al.   ENERGY & FUELS

Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 1: Carbon Dioxide and Water Force Field Parameters Refitting and Critical Isotherms of Binary Mixtures

(2016) Artëm E. Masunov et al.   ENERGY & FUELS

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

(2016) Mo Zheng et al.   FUEL

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

(2016) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

(2016) Kristof M. Bal et al.   Chemical Science

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Reaction of volatiles – A crucial step in pyrolysis of coals

(2015) Zhenyu Liu et al.   FUEL

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

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

Imaging the C black formation by acetylene pyrolysis with molecular reactive force field simulations

(2015) Chaoyang Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

(2015) Dezhou Guo et al.   Journal of Materials Chemistry A

Development, applications and challenges of ReaxFF reactive force field in molecular simulations

(2015) You Han et al.   Frontiers of Chemical Science and Engineering

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

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

Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis

(2014) Xiaoxia Li et al.   MOLECULAR SIMULATION

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity

(2014) Tingting Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics

(2014) Xiaolong Liu et al.   POLYMER DEGRADATION AND STABILITY

A review on pyrolysis of biomass constituents: Mechanisms and composition of the products obtained from the conversion of cellulose, hemicelluloses and lignin

(2014) François-Xavier Collard et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Reactive Potentials for Advanced Atomistic Simulations

(2013) Tao Liang et al.   Annual Review of Materials Research

Process modeling and thermodynamic analysis of Lurgi fixed-bed coal gasifier in an SNG plant

(2013) Chang He et al.   APPLIED ENERGY

Development of a novel 2-stage entrained flow coal dry powder gasifier

(2013) Shisen Xu et al.   APPLIED ENERGY

A chemical mechanism for low to high temperature oxidation of n-dodecane as a component of transportation fuel surrogates

(2013) Krithika Narayanaswamy et al.   COMBUSTION AND FLAME

Assessment of the Thermophysical Properties of Thermally Stressed RP-1 and RP-2

(2013) Tara J. Fortin et al.   ENERGY & FUELS

Thermal Cracking of Hydrocarbon Aviation Fuels in Regenerative Cooling Microchannels

(2013) Rongpei Jiang et al.   ENERGY & FUELS

Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis

(2013) Mo Zheng et al.   ENERGY & FUELS

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics

(2013) Mo Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature

(2013) Junxia Ding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations

(2013) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Variability in the Thermophysical Properties of Rocket Propellant RP-1

(2012) Tara J. Fortin   ENERGY & FUELS

Online Analysis of Volatile Products from Bituminous Coal Pyrolysis with Synchrotron Vacuum Ultraviolet Photoionization Mass Spectrometry

(2012) Liangyuan Jia et al.   ENERGY & FUELS

A molecular model for Illinois No. 6 Argonne Premium coal: Moving toward capturing the continuum structure

(2012) Fidel Castro-Marcano et al.   FUEL

Formulation of an RP-1 pyrolysis surrogate from shock tube measurements of fuel and ethylene time histories

(2012) Megan E. MacDonald et al.   FUEL

ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures

(2012) Xue-Min Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

(2012) Chen Bai et al.   Journal of Physical Chemistry C

Experimental and modeling study on the pyrolysis and oxidation of n-decane and n-dodecane

(2012) Tomasz Malewicki et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Combustion chemistry probed by synchrotron VUV photoionization mass spectrometry

(2012) Fei Qi   PROCEEDINGS OF THE COMBUSTION INSTITUTE

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

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

(2011) Hu-Jun Qian et al.   Journal of Chemical Theory and Computation

Quantum chemical investigation of the thermal pyrolysis reactions of the carboxylic group in a brown coal model

(2011) Shengyu Liu et al.   JOURNAL OF MOLECULAR MODELING

Tunable nanomechanics of protein disulfide bonds in redox microenvironments

(2011) Sinan Keten et al.   Journal of the Mechanical Behavior of Biomedical Materials

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Experimental Confirmation of the Low-Temperature Oxidation Scheme of Alkanes

(2010) Frédérique Battin-Leclerc et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

(2010) Quan-De Wang et al.   COMBUSTION AND FLAME

GPU-accelerated molecular modeling coming of age

(2010) John E. Stone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

DFT study on the sulfur migration during benzenethiol pyrolysis in coal

(2010) Li-Xia Ling et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Formation of nascent soot and other condensed-phase materials in flames

(2010) Hai Wang   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion

(2009) Biswajit Saha et al.   ACS Nano

High pressure pyrolysis of n-heptane

(2009) Jyoti Prasad Chakraborty et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

(2009) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evolved gas analysis (EGA) in TG and DSC with single photon ionisation mass spectrometry (SPI-MS): molecular organic signatures from pyrolysis of soft and hard wood, coal, crude oil and ABS polymer

(2009) T. Streibel et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

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

Supercritical Thermal Cracking ofN-Dodecane in Presence of Several Initiative Additives: Products Distribution and Kinetics

(2008) Guozhu Liu et al.   ENERGY & FUELS

Studies on thermal decomposition mechanism of CL-20 by pyrolysis gas chromatography–mass spectrometry (Py-GC/MS)

(2008) N.H. Naik et al.   JOURNAL OF HAZARDOUS MATERIALS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20

(2008) Olexandr Isayev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Detailed and simplified kinetic models of n-dodecane oxidation: The role of fuel cracking in aliphatic hydrocarbon combustion

(2008) Xiaoqing You et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Toward accommodating realistic fuel chemistry in large-scale computations

(2008) Tianfeng Lu et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE