Related references
Note: Only part of the references are listed.Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations
Tao Zeng et al.
COMBUSTION SCIENCE AND TECHNOLOGY (2021)
Bond-Order Time Series Analysis for Detecting Reaction Events in Ab initio Molecular Dynamics Simulations
Marshall Hutchings et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations
M. J. Cawkwell et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Conformational Changes and Decomposition Mechanisms of HMX-Based Cocrystal Explosives at High Temperatures
Xiaowei Wu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50
Jing Li et al.
CRYSTENGCOMM (2020)
Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences
Chunxing Ren et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
First-principles-based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition
Daniil V. Ilyin et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations
Chunxing Ren et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4′-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations
Chongmin Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Transferable Kinetic Monte Carlo Models with Thousands of Reactions Learned from Molecular Dynamics Simulations
Enze Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Correlation between Chemical Bond Cleavage and Detonation of ε-2,4,6,8,10,12-Hexanitrohexaazaisowurtzitane
Danyang Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Effects of different types of defects on ignition mechanisms in shocked β-cyclotetramethylene tetranitramine crystals: A molecular dynamics study based on ReaxFF-lg force field
Xiaona Huang et al.
JOURNAL OF APPLIED PHYSICS (2019)
Influence of Al and Al2O3 Nanoparticles on the Thermal Decay of 1,3,5-Trinitro-1,3,5-triazinane (RDX): Reactive Molecular Dynamics Simulations
Weizhe Hao et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Shock-Induced Hot Spot Formation and Spalling in 1,3,5-trinitroperhydro-1,3,5-triazine Containing a Cube Void
Yaping Zhang et al.
ACS OMEGA (2019)
Reactive molecular dynamics: From small molecules to proteins
Markus Meuwly
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2019)
Use of Molecular Dynamics Simulations in Structure-Based Drug Discovery
Indrani Bera et al.
CURRENT PHARMACEUTICAL DESIGN (2019)
Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects
Brenden W. Hamilton et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Molecular Dynamics Simulations of an Initial Chemical Reaction Mechanism of Shocked CL-20 Crystals Containing Nanovoids
Fuping Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Reaction Mechanism of Embedding Oxidizing Small Molecules in Energetic Materials to Improve the Energy by Reactive Molecular Dynamics Simulations
Yiwen Xiao et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Relationship between Energetic Performance and Clustering Effects on Incremental Nitramine Groups: A Theoretical Perspective
Huajie Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Influence of Atmospheres on the Initial Thermal Decomposition of 1,3,5-Trinitro-1,3,5-triazinane: Reactive Molecular Dynamics Simulation
Kai Zhong et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Reactive Molecular Dynamics Simulations to Investigate the Shock Response of Liquid Nitromethane
Md Mahbubul Islam et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
ReaxFF molecular dynamics simulations of shock induced reaction initiation in TNT
Hai Liu et al.
AIP ADVANCES (2019)
Study on the Initial Decomposition Mechanism of Energetic Co-Crystal 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-Hexaazaiso-Wurtzitane (CL-20)/1,3,5,7-Tetranitro-1,3,5,7-Tetrazacy-Clooctane (HMX) under a Steady Shock Wave
Liu Hai et al.
ACTA PHYSICO-CHIMICA SINICA (2019)
Study on the thermal decomposition mechanism of graphene oxide functionalized with triaminoguanidine (GO-TAG) by molecular reactive dynamics and experiments
Chongmin Zhang et al.
RSC ADVANCES (2019)
Methods for exploring reaction space in molecular systems
Amanda L. Dewyer et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Dynamic evolution of aluminum nanoparticle impacted by RDX slab
Ning Wang et al.
CHEMICAL PHYSICS LETTERS (2018)
Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations
Fuping Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Reactive Molecular Dynamics Simulations of the Thermal Decomposition Mechanism of 1,3,3-Trinitroazetidine
Wu Junying et al.
CHEMPHYSCHEM (2018)
Thermal Decomposition Mechanism of 2,2′,4,4′,6,6′-Hexanitrostilbene by ReaxFF Reactive Molecular Dynamics Simulations
Lang Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Molecular Dynamics Simulation for All
Scott A. Hollingsworth et al.
NEURON (2018)
Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study
Fuping Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Review of force fields and intermolecular potentials used in atomistic computational materials research
Judith A. Harrison et al.
APPLIED PHYSICS REVIEWS (2018)
Coupling Effect of Shock, Heat, and Defect on the Decay of Energetic Materials: A Case of Reactive Molecular Dynamics Simulations on 1,3,5-Trinitro-1,3,5-triazinane
Chuan Deng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations
Ren Chunxing et al.
ACTA PHYSICO-CHIMICA SINICA (2018)
Molecular Dynamics Simulations of Rapidly Heated RDX
Mark Elert et al.
SHOCK COMPRESSION OF CONDENSED MATTER - 2017 (2018)
Understanding and Manipulating the Sensitivity of Nitrate Ester Explosives
Virginia W. Manner et al.
SHOCK COMPRESSION OF CONDENSED MATTER - 2017 (2018)
Nature of the Enhanced Self-Heating Ability of Imperfect Energetic Crystals Relative to Perfect Ones
Chuan Deng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Decomposition and Reaction of Polyvinyl Nitrate under Shock and Thermal Loading: A ReaxFF Reactive Molecular Dynamics Study
Md Mahbubul Islam et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Thermodynamic Simulation of the RDX-Aluminum Interface Using ReaxFF Molecular Dynamics
Ning Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Initial Decay Mechanism of the Heated CL-20/HMX Cocrystal: A Case of the Cocrystal Mediating the Thermal Stability of the Two Pure Components
Xianggui Xue et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Direct Chemical Dynamics Simulations
Subha Pratihar et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics
Qian Yang et al.
CHEMICAL SCIENCE (2017)
Observation of deflagration wave in energetic materials using reactive molecular dynamics
Kaushik Joshi et al.
COMBUSTION AND FLAME (2017)
Extending atomistic scale chemistry to mesoscale model of condensed-phase deflagration
Kaushik Joshi et al.
SHOCK COMPRESSION OF CONDENSED MATTER - 2015 (2017)
The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation
Zhou Ting-Ting et al.
ACTA PHYSICO-CHIMICA SINICA (2017)
Pyrolysis of RDX and Its Derivatives via Reactive Molecular Dynamics Simulations
Peng Li-Juan et al.
ACTA PHYSICO-CHIMICA SINICA (2017)
Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane
James P. Larentzos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Molecular dynamics-driven drug discovery: leaping forward with confidence
Aravindhan Ganesan et al.
DRUG DISCOVERY TODAY (2017)
Nonequilibrium Reaction Kinetics in Molecular Solids
Mitchell A. Wood et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Development, applications and challenges of ReaxFF reactive force field in molecular simulations
You Han et al.
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING (2016)
Thermal Sensitivity of CL20/DNB Co-crystal Research via Molecular Dynamics Simulations
Yang Zhen et al.
ACTA CHIMICA SINICA (2016)
Theoretical study of the reaction kinetics and the detonation wave profile for 1,3,5-triamino-2,4,6-trinitrobenzene
Yao Long et al.
JOURNAL OF APPLIED PHYSICS (2016)
Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX
Kibaek Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways
Lee-Ping Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation
Ning Wang et al.
JOURNAL OF MOLECULAR MODELING (2016)
Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry
David Furman et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Shockwave Energy Dissipation in Metal-Organic Framework MOF-5
Kiettipong Banlusan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Special catalytic effects of intermediate-water for rapid shock initiation of β-HMX
Zheng-Hua He et al.
RSC ADVANCES (2016)
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS (2016)
Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive
Tzu-Ray Shan et al.
PHYSICAL REVIEW B (2016)
Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
Malte Dontgen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu
M. Warrier et al.
JOURNAL OF MOLECULAR MODELING (2015)
Systematic Study of the Reaction Kinetics for HMX
Yao Long et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Influence of Dislocations on the Shock Sensitivity of RDX: Molecular Dynamics Simulations by Reactive Force Field
Xianggui Xue et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Buckybomb: Reactive Molecular Dynamics Simulation
Vitaly V. Chaban et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Recent developments and simulations utilizing bond-order potentials
Judith A. Harrison et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2015)
Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots
Kaushik L. Joshi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials
Cai-Chao Ye et al.
JOURNAL OF MATERIALS CHEMISTRY A (2015)
Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material
Cai-Chao Ye et al.
JOURNAL OF MATERIALS CHEMISTRY A (2015)
The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics
Dezhou Guo et al.
JOURNAL OF MATERIALS CHEMISTRY A (2015)
Recent advances in the molecular simulation of chemical reactions
Jerome Delhommelle
MOLECULAR SIMULATION (2015)
Molecular dynamics simulations of shock initiation of hexanitrohexaazaisowurtzitane/trinitrotoluene cocrystal
Liu Hai et al.
ACTA PHYSICA SINICA (2015)
Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition
Tzu-Ray Shan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
The Mitigation Effect of Synthetic Polymers on Initiation Reactivity of CL-20: Physical Models and Chemical Pathways of Thermolysis
Qi-Long Yan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics
Qi An et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer-Explosive Interface
Qi An et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms
David Furman et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Shock initiated thermal and chemical responses of HMX crystal from ReaxFF molecular dynamics simulation
Tingting Zhou et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil
Aidan P. Thompson et al.
18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19 (2014)
Quantum mechanical simulations of condensed-phase decomposition dynamics in molten RDX
Igor V. Schweigert
18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19 (2014)
Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT
Liu Hai et al.
ACTA PHYSICO-CHIMICA SINICA (2014)
Reactive Potentials for Advanced Atomistic Simulations
Tao Liang et al.
ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43 (2013)
Hot spot and temperature analysis of shocked hydrocarbon polymer foams using molecular dynamics simulation
J. Matthew D. Lane et al.
COMPUTATIONAL MATERIALS SCIENCE (2013)
Shock compression of hydrocarbon foam to 200GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling
Seth Root et al.
JOURNAL OF APPLIED PHYSICS (2013)
Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate
Tzu-Ray Shan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
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)
Twin Induced Sensitivity Enhancement of HMX versus Shock: A Molecular Reactive Force Field Simulation
Yushi Wen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Pyrolysis of CL20-TNT cocrystal from ReaxFF/lg reactive molecular dynamics simulations
Liu Hai et al.
ACTA PHYSICA SINICA (2013)
Molecular Dynamics Study of the Effect of H2O on the Thermal Decomposition of α Phase CL-20
Zhang Li et al.
ACTA PHYSICO-CHIMICA SINICA (2013)
Classical Reactive Molecular Dynamics Implementations: State of the Art
Karim Farah et al.
CHEMPHYSCHEM (2012)
Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects
Tingting Qi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide
Yi Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Thermal Decomposition Mechanism of β-HMX under High Pressures via ReaxFF Reactive Molecular Dynamics Simulations
Zhou Ting-Ting et al.
ACTA PHYSICO-CHIMICA SINICA (2012)
MULTISCALE MODELING OF ENERGETIC MATERIAL RESPONSE: EASY TO SAY, HARD TO DO
Betsy M. Rice
SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 (2012)
SHOCK COMPRESSION OF HYDROCARBON POLYMER FOAM USING MOLECULAR DYNAMICS
J. Matthew D. Lane et al.
SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 (2012)
Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF
Naomi Rom et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics
Si-ping Han et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials
Qi An et al.
PHYSICAL REVIEW B (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
First-principles and classical molecular dynamics simulation of shocked polymers
Thomas R. Mattsson et al.
PHYSICAL REVIEW B (2010)
A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics
Martin O. Steinhauser et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2009)
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations
Luzheng Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate
Joanne Budzien et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Catalytic behaviour of dense hot water
Christine J. Wu et al.
NATURE CHEMISTRY (2009)
Direct energy functional minimization under orthogonality constraints
Valery Weber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
Ken-ichi Nomura et al.
PHYSICAL REVIEW LETTERS (2007)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
Aiichiro Nakano et al.
COMPUTATIONAL MATERIALS SCIENCE (2007)
Improved long-range reactive bond-order potential for carbon. I. Construction (vol 72, pg 214102, 2005)
JH Los et al.
PHYSICAL REVIEW B (2006)
Improved long-range reactive bond-order potential for carbon. I. Construction
JH Los et al.
PHYSICAL REVIEW B (2005)
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
M Krack
THEORETICAL CHEMISTRY ACCOUNTS (2005)
Thermal decomposition of RDX from reactive molecular dynamics
A Strachan et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Shock waves in high-energy materials: The initial chemical events in nitramine RDX
A Strachan et al.
PHYSICAL REVIEW LETTERS (2003)
Intrinsic long-range bond-order potential for carbon: Performance in Monte Carlo simulations of graphitization
JH Los et al.
PHYSICAL REVIEW B (2003)
An efficient orbital transformation method for electronic structure calculations
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Decomposition of HMX at extreme conditions: A molecular dynamics simulation
MR Manaa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Molecular dynamics simulations of biomolecules
M Karplus et al.
NATURE STRUCTURAL BIOLOGY (2002)
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
DW Brenner et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
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)