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反应分子动力学模拟揭示CL-20共晶热分解全景式反应机理
学位论文
: 中国科学院大学, 2020
作者:
任春醒
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浏览/下载:17/0
  |  
提交时间:2021/09/07
反应分子动力学reaxff Md,Cl-20共晶,Cl-20主客体含能材料,热分解反应机理,组分间相互作用
Hierarchical multiscale simulations of crystalline beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX): Generalized interpolation material point method simulations of brittle fracture using an elastodamage model derived from molecula
期刊论文
2nd International Conference on Damage Mechanics (ICDM), 2017, 卷号: 26, 页码: 293-313
作者:
Jiang, Shan
;
Tao, Jun
;
Sewell, Thomas D.
;
Chen, Zhen
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浏览/下载:9/0
  |  
提交时间:2019/12/02
Anisotropy
brittle failure
elastodamage
generalized interpolation material point method
molecular crystal
multiscale simulation
Theoretical study of the phonon-phonon scattering mechanism and the thermal conductive coefficients for energetic material
期刊论文
PHILOSOPHICAL MAGAZINE, 2017
Long, Yao
;
Chen, Jun
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浏览/下载:4/0
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提交时间:2017/12/03
Phonon-phonon interaction
phonon lifetime
thermal conductive tensor
MOLECULAR-DYNAMICS SIMULATIONS
BRILLOUIN-ZONE INTEGRATIONS
SPOT IGNITION MECHANISMS
AUGMENTED-WAVE METHOD
SPECIAL POINTS
1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE
CRYSTAL
EXPLOSIVES
LIQUID
HMX
Theoretical study of the reaction kinetics and the detonation wave profile for 1,3,5-triamino-2,4,6-trinitrobenzene
期刊论文
JOURNAL OF APPLIED PHYSICS, 2016
Long, Yao
;
Chen, Jun
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浏览/下载:3/0
  |  
提交时间:2017/12/03
MOLECULAR-DYNAMICS SIMULATIONS
FORCE-FIELD
HIGH EXPLOSIVES
REAXFF
CARBON
TATB
CRYSTAL
STATE
HMX
DECOMPOSITION
Phase Transition in Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under Static Compression: An Application of the First-Principles Method Specialized for CHNO Solid Explosives
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Zhang, Lei
;
Jiang, Sheng-Li
;
Yu, Yi
;
Long, Yao
;
Zhao, Han-Yue
;
Peng, Li-Juan
;
Chen, Jun
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  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
EQUATION-OF-STATE
PENTAERYTHRITOL TETRANITRATE PETN
MOLECULAR-DYNAMICS SIMULATION
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
BETA-HMX
CRYSTAL-STRUCTURE
HIGH-PRESSURE
CYCLOTETRAMETHYLENE TETRANITRAMINE
TEMPERATURE-DEPENDENCE
Theoretical study of the thermodynamic properties, phase transition wave, and phase transition velocity for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
期刊论文
JOURNAL OF APPLIED PHYSICS, 2015
Long, Yao
;
Chen, Jun
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  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
MOLECULAR-DYNAMICS SIMULATION
BRILLOUIN-ZONE INTEGRATIONS
ENERGY DENSITY MATERIAL
DELTA-PHASE
CRYSTAL-STRUCTURE
HMX OCTAHYDRO-1,3,5,7-TETRANITRO-1,3,5,7-TETRAZOCINE
CYCLOTETRAMETHYLENE TETRANITRAMINE
MECHANICAL-PROPERTIES
THERMAL-EXPANSION
SPECIAL POINTS
A theoretical study of the stress relaxation in HMX on the picosecond time scale
期刊论文
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2015
Long, Yao
;
Chen, Jun
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浏览/下载:3/0
  |  
提交时间:2017/12/03
lattice vibration
molecular rotation
stress relaxation
MOLECULAR-DYNAMICS SIMULATION
SPOT IGNITION MECHANISMS
ENERGETIC MATERIALS
CRYSTAL-STRUCTURE
BETA-HMX
THERMODYNAMIC PROPERTIES
ELASTIC-CONSTANTS
HIGH-PRESSURE
EXPLOSIVES
BEHAVIOR
A molecular dynamics study of the early-time mechanical heating in shock-loaded octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine-based explosives
期刊论文
应用物理杂志, 2014
Long, Yao
;
Chen, Jun
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  |  
浏览/下载:5/0
  |  
提交时间:2015/11/11
HOT-SPOT IGNITION
ENERGETIC MATERIALS
CRYSTAL-STRUCTURE
FORCE-FIELD
PORE COLLAPSE
BETA-HMX
SIMULATIONS
INITIATION
PROPELLANTS
DETONATION
Theoretical study of phonon density of states, thermodynamic properties and phase transitions for HMX
期刊论文
philosophical magazine, 2014
Long, Yao
;
Chen, Jun
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浏览/下载:5/0
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提交时间:2015/11/11
GGA plus vdW
phonon density of states
thermodynamic property
Hugoniot curve
phase transition
BETA-CYCLOTETRAMETHYLENE TETRANITRAMINE
MOLECULAR-DYNAMICS SIMULATIONS
BRILLOUIN-ZONE INTEGRATIONS
FORCE-FIELD DERIVATION
AUGMENTED-WAVE METHOD
ENERGETIC MATERIALS
THERMAL-CONDUCTIVITY
CRYSTAL-STRUCTURE
MECHANICAL-PROPERTIES
ATOMISTIC SIMULATION
Toward low-sensitive and high-energetic co-crystal II: structural, electronic and energetic features of CL-20 polymorphs and the observed CL-20-based energetic-energetic co-crystals
期刊论文
Crystengcomm, 2014, 卷号: 16, 期号: 26, 页码: 5905-5916
作者:
Zhang CY(张朝阳)
;
XUE XIANGGUI
;
CAO YAOFENG
;
Zhou JH(周俊红)
;
ZHANG ANBANG
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浏览/下载:36/0
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提交时间:2016/08/30
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