메뉴 건너뛰기




Volumn 117, Issue 10, 2013, Pages 2253-2259

Toward a physically based quantitative modeling of impact sensitivities

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATIVE APPROACH; DISSOCIATION ENERGIES; DROP WEIGHT IMPACT; EXPLOSIVE DECOMPOSITION; IMPACT SENSITIVITIES; NEIGHBORING MOLECULES; QUANTITATIVE MODELING; SENSITIVITY INDICES;

EID: 84875142781     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp311677s     Document Type: Article
Times cited : (49)

References (82)
  • 1
    • 0004096493 scopus 로고    scopus 로고
    • 2 nd ed. The Royal Society of Chemistry: Cambridge, U.K.
    • Akhavan, J. The Chemistry of Explosives, 2 nd ed.; The Royal Society of Chemistry: Cambridge, U.K., 2004.
    • (2004) The Chemistry of Explosives
    • Akhavan, J.1
  • 4
    • 36549095790 scopus 로고
    • Crystal Size Dependence for Impact in Initiation of Cyclotrimethylenetrinitramine Explosive
    • Armstrong, R. W.; Coffey, C. S.; DeVost, V. F.; Elban, W. L. Crystal Size Dependence for Impact in Initiation of Cyclotrimethylenetrinitramine Explosive J. Appl. Phys. 1990, 68, 979-984
    • (1990) J. Appl. Phys. , vol.68 , pp. 979-984
    • Armstrong, R.W.1    Coffey, C.S.2    Devost, V.F.3    Elban, W.L.4
  • 6
    • 77649189583 scopus 로고    scopus 로고
    • Surface Defects and their Role in the Shock Sensitivity of Cyclotrimethylene-Trinitramine
    • Bellitto, V. J.; Melnik, M. I. Surface Defects and their Role in the Shock Sensitivity of Cyclotrimethylene-Trinitramine Appl. Surf. Sci. 2010, 256, 3478-3481
    • (2010) Appl. Surf. Sci. , vol.256 , pp. 3478-3481
    • Bellitto, V.J.1    Melnik, M.I.2
  • 7
    • 80053123526 scopus 로고    scopus 로고
    • On the Shock Sensitivity of Explosive Compounds with Small-Scale Gap Test
    • Tan, B.; Long, X.; Peng, R.; Li, H.; Jin, B.; Chu, S. On the Shock Sensitivity of Explosive Compounds With Small-Scale Gap Test J. Phys. Chem. A 2011, 115, 10610-10616
    • (2011) J. Phys. Chem. A , vol.115 , pp. 10610-10616
    • Tan, B.1    Long, X.2    Peng, R.3    Li, H.4    Jin, B.5    Chu, S.6
  • 8
    • 0011113160 scopus 로고
    • Sensitivity Relationships in Energetic Materials
    • In; NATO ASI Series C; Kluwer: Dordrecht, The Netherlands, Vol.
    • Storm, C. B.;; Stine, J. R.;; Kramer, J. F. Sensitivity Relationships in Energetic Materials. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; NATO ASI Series C; Kluwer: Dordrecht, The Netherlands, 1990; Vol. 309, pp 605-639.
    • (1990) Chemistry and Physics of Energetic Materials , vol.309 , pp. 605-639
    • Storm, C.B.1    Stine, J.R.2    Kramer, J.F.3    Bulusu, S.N.4
  • 9
    • 33749861826 scopus 로고    scopus 로고
    • Theoretical chemical characterization of energetic materials
    • DOI 10.1557/jmr.2006.0329
    • Rice, B. M.; Byrd, E. F. C. Theoretical Chemical Characterization of Energetic Materials J. Mater. Res. 2006, 21, 2444-2452 (Pubitemid 44560184)
    • (2006) Journal of Materials Research , vol.21 , Issue.10 , pp. 2444-2452
    • Rice, B.M.1    Byrd, E.F.C.2
  • 10
    • 34250320173 scopus 로고    scopus 로고
    • Structure and Bonding; Springer-Verlag: Heidelberg, Germany, Vol.
    • Zeman, S. High Energy Density Materials; Structure and Bonding; Springer-Verlag: Heidelberg, Germany, 2007; Vol. 125; pp 195-271.
    • (2007) High Energy Density Materials , vol.125 , pp. 195-271
    • Zeman, S.1
  • 11
    • 47849129022 scopus 로고    scopus 로고
    • REACH, a New Approach to Chemicals Regulation in Europe: A Brief History, Key Features, and Expected Outcomes
    • Warhurst, M. A. REACH, a New Approach to Chemicals Regulation in Europe: a Brief History, Key Features, and Expected Outcomes J. Eur. Environ. Planning Law 2005, 2, 164-172
    • (2005) J. Eur. Environ. Planning Law , vol.2 , pp. 164-172
    • Warhurst, M.A.1
  • 12
    • 0042427408 scopus 로고    scopus 로고
    • Development of a globally harmonized system for hazard communication
    • DOI 10.1078/1438-4639-00241
    • Silk, J. C. Development of a Globally Harmonized System for Hazard Communication Int. J. Hyg. Environ. Health 2003, 206, 447-452 (Pubitemid 37040014)
    • (2003) International Journal of Hygiene and Environmental Health , vol.206 , Issue.4-5 , pp. 447-452
    • Silk, J.C.1
  • 15
    • 0018454474 scopus 로고
    • The Relationship of Impact Sensitivity with Structure of Organic High Explosives
    • Kamlet, M. J.; Adolph, H. G. The Relationship of Impact Sensitivity with Structure of Organic High Explosives. II. Polynitroaromatic Explosives Propellants, Explos., Pyrotech. 1979, 4, 30-34 (Pubitemid 9445680)
    • (1979) Propellants Explos , vol.4 , Issue.2 , pp. 30-34
    • Kamlet, M.J.1    Adolph, H.G.2
  • 17
    • 77952290432 scopus 로고    scopus 로고
    • First-Principles Band Gap Criterion for Impact Sensitivity of Energetic Crystals: A Review
    • Zhu, W.; Xiao, H. First-Principles Band Gap Criterion for Impact Sensitivity of Energetic Crystals: a Review Struct. Chem. 2010, 21, 657-665
    • (2010) Struct. Chem. , vol.21 , pp. 657-665
    • Zhu, W.1    Xiao, H.2
  • 18
    • 33751500147 scopus 로고
    • Correlation of Impact Sensitivity with Electronic Levels and Structure of Molecules
    • Sharma, J.; Beard, B. C.; Chaykovsky, M. Correlation of Impact Sensitivity With Electronic Levels and Structure of Molecules J. Phys. Chem. 1991, 95, 1209-1213
    • (1991) J. Phys. Chem. , vol.95 , pp. 1209-1213
    • Sharma, J.1    Beard, B.C.2    Chaykovsky, M.3
  • 19
    • 3142732372 scopus 로고    scopus 로고
    • In; Politzer, P. Murray, J. S. Elsevier: Amsterdam, The Netherlands, Vol.
    • Zeman, S. In Energetic Materials; Politzer, P.; Murray, J. S., Eds.; Elsevier: Amsterdam, The Netherlands, 2003; Vol. 2; pp 25-52.
    • (2003) Energetic Materials , vol.2 , pp. 25-52
    • Zeman, S.1
  • 20
    • 0023330666 scopus 로고
    • Relationship between Impact Sensitivity and Molecular Electronegativity
    • Mullay, J. A Relationship Between Impact Sensitivity and Molecular Electronegativity Propellants, Explos., Pyrotech. 1987, 12, 60-63
    • (1987) Propellants, Explos., Pyrotech. , vol.12 , pp. 60-63
    • Mullay, J.A.1
  • 23
    • 25444511522 scopus 로고    scopus 로고
    • Acid-Base Interactions in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle - Insights to Reactivity and Sensitivity of Energetic Materials
    • Koch, E. C. Acid-Base Interactions in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle-Insights to Reactivity and Sensitivity of Energetic Materials Propellants, Explos., Pyrotech. 2005, 30, 5-16
    • (2005) Propellants, Explos., Pyrotech. , vol.30 , pp. 5-16
    • Koch, E.C.1
  • 24
    • 0001126805 scopus 로고
    • Thermal Decomposition of Energetic Materials. 61. Perfidy in the Amino-2,4,6-Trinitribenzene Series of Explosives
    • Brill, T. B.; James, K. J. Thermal Decomposition of Energetic Materials. 61. Perfidy in the Amino-2,4,6-Trinitribenzene Series of Explosives J. Phys. Chem. 1993, 97, 8752-8758
    • (1993) J. Phys. Chem. , vol.97 , pp. 8752-8758
    • Brill, T.B.1    James, K.J.2
  • 25
    • 0000455949 scopus 로고
    • Kinetics and Mechanisms of Thermal Decomposition of Nitroaromatic Explosives
    • Brill, T. B.; James, K. J. Kinetics and Mechanisms of Thermal Decomposition of Nitroaromatic Explosives Chem. Rev. 1993, 93, 2667-2692
    • (1993) Chem. Rev. , vol.93 , pp. 2667-2692
    • Brill, T.B.1    James, K.J.2
  • 26
    • 0037035164 scopus 로고    scopus 로고
    • A quantum mechanical investigation of the relation between impact sensitivity and the charge distribution in energetic molecules
    • DOI 10.1021/jp012602q
    • Rice, B. M.; Hare, J. J. A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules J. Phys. Chem. A 2002, 106, 1770-1783 (Pubitemid 35264227)
    • (2002) Journal of Physical Chemistry A , vol.106 , Issue.9 , pp. 1770-1783
    • Rice, B.M.1    Hare, J.J.2
  • 27
    • 56149091282 scopus 로고    scopus 로고
    • Review of the Establisment of Nitro Group Charge Method and Its Application
    • Zhang, C. Review of the Establisment of Nitro Group Charge Method and Its Application J. Hazard. Mater. 2009, 161, 21-28
    • (2009) J. Hazard. Mater. , vol.161 , pp. 21-28
    • Zhang, C.1
  • 29
    • 0542415700 scopus 로고
    • Relationships between Impact Sensitivities and Molecular-Surface Electrostatic Potentials of Nitroaromatic and Nitroheterocyclic Molecules
    • Murray, J. S.; Lane, P.; Politzer, P. Relationships Between Impact Sensitivities and Molecular-Surface Electrostatic Potentials of Nitroaromatic and Nitroheterocyclic Molecules Mol. Phys. 1995, 85, 1-8
    • (1995) Mol. Phys. , vol.85 , pp. 1-8
    • Murray, J.S.1    Lane, P.2    Politzer, P.3
  • 31
    • 0028384749 scopus 로고
    • A Relationship between the Impact Sensitivity and the Electronic Structures for the Unique N-N Bond in the HMX Polymorphs
    • Kohno, Y.; Maekawa, K.; Tsuchioka, T.; Hashizume, T.; Imamura, A. A Relationship between the Impact Sensitivity and the Electronic Structures for the Unique N-N Bond in the HMX Polymorphs Combust. Flame 1994, 96, 343-350
    • (1994) Combust. Flame , vol.96 , pp. 343-350
    • Kohno, Y.1    Maekawa, K.2    Tsuchioka, T.3    Hashizume, T.4    Imamura, A.5
  • 32
    • 13844312126 scopus 로고    scopus 로고
    • Molecular dynamics simulations of initial decomposition process on the unique N-N bond in nitramines in the crystalline state
    • Kohno, Y.; Ueda, K.; Imamura, A. Molecular Dynamics Simulations of Initial Decomposition Process on the Unique N-N Bond in Nitramines in the Crystalline State J. Phys. Chem. 1996, 100, 4701-4712 (Pubitemid 126790539)
    • (1996) Journal of Physical Chemistry , vol.100 , Issue.12 , pp. 4701-4712
    • Kohno, Y.1    Ueda, K.2    Imamura, A.3
  • 33
    • 77950810877 scopus 로고    scopus 로고
    • Simple Relationship for Predicting Impact Sensitivity of Nitroaromatics, Nitramines, and Nitroaliphatics
    • Keshavarz, M. H. Simple Relationship for Predicting Impact Sensitivity of Nitroaromatics, Nitramines, and Nitroaliphatics Propellants, Explos., Pyrotech. 2010, 35, 175-181
    • (2010) Propellants, Explos., Pyrotech. , vol.35 , pp. 175-181
    • Keshavarz, M.H.1
  • 34
    • 77951488342 scopus 로고    scopus 로고
    • New Correlations for Predicting Impact Sensitivities of Nitro Energetic Compounds
    • Lai, W.-P.; Lian, P.; Wang, B.-Z.; Ge, Z.-X. New Correlations for Predicting Impact Sensitivities of Nitro Energetic Compounds J. Energ. Mater. 2010, 28, 45-76
    • (2010) J. Energ. Mater. , vol.28 , pp. 45-76
    • Lai, W.-P.1    Lian, P.2    Wang, B.-Z.3    Ge, Z.-X.4
  • 37
    • 33745781474 scopus 로고    scopus 로고
    • Investigation of the various structure parameters for predicting impact sensitivity of energetic molecules via artificial neural network
    • DOI 10.1002/prep.200600030
    • Keshavarz, M. H.; Jaafari, M. Investigation of the Various Structure Parameters for Predicting Impact Sensitivity of Energetic Molecules via Artificial Neural Networks Propellants, Explos., Pyrotech. 2006, 31, 216-225 (Pubitemid 44022690)
    • (2006) Propellants, Explosives, Pyrotechnics , vol.31 , Issue.3 , pp. 216-225
    • Keshavarz, M.H.1    Jaafari, M.2
  • 38
    • 33845349264 scopus 로고    scopus 로고
    • Neural networks study on the correlation between impact sensitivity and molecular structures for nitramine explosives
    • DOI 10.1007/s11224-006-9101-6
    • Jun, Z.; Xin-Iu, C.; Bi, H.; Xiang-Dong, Y. Neural Networks Study on the Correlation Between Impact Sensitivity and Molecular Structures for Nitramine Explosives Struct. Chem. 2006, 17, 501-507 (Pubitemid 44876314)
    • (2006) Structural Chemistry , vol.17 , Issue.5 , pp. 501-507
    • Jun, Z.1    Xin-Lu, C.2    Bi, H.3    Xiang-Dong, Y.4
  • 39
    • 53649102808 scopus 로고    scopus 로고
    • Development of Quantitative Structure-Property Relationships for Predictive Modeling and Design of Energetic Materials
    • Morill, J. A.; Byrd, E. F. C. Development of Quantitative Structure-Property Relationships for Predictive Modeling and Design of Energetic Materials J. Mol. Graphics Model. 2008, 27, 349-355
    • (2008) J. Mol. Graphics Model. , vol.27 , pp. 349-355
    • Morill, J.A.1    Byrd, E.F.C.2
  • 40
    • 67349117399 scopus 로고    scopus 로고
    • Prediction of Impact Sensitivity of Nitro Energetic Compounds by Neural Network based on Electrotopological-State Indices
    • Wang, R.; Jiang, J.; Pan, Y.; Cao, H.; Cui, Y. Prediction of Impact Sensitivity of Nitro Energetic Compounds by Neural Network based on Electrotopological-State Indices J. Hazard. Mater. 2009, 166, 155-186
    • (2009) J. Hazard. Mater. , vol.166 , pp. 155-186
    • Wang, R.1    Jiang, J.2    Pan, Y.3    Cao, H.4    Cui, Y.5
  • 41
    • 84859511889 scopus 로고    scopus 로고
    • QSPR Studies of Impact Sensitivity of Nitro Energetic Compounds Using Three-Dimensional Descriptors
    • Xu, J.; Zhu, L.; Fang, D.; Wang, L.; Xiao, S.; Liu, L.; Xu, W. QSPR Studies of Impact Sensitivity of Nitro Energetic Compounds Using Three-Dimensional Descriptors J. Mol. Graphics Model. 2012, 36, 10-19
    • (2012) J. Mol. Graphics Model. , vol.36 , pp. 10-19
    • Xu, J.1    Zhu, L.2    Fang, D.3    Wang, L.4    Xiao, S.5    Liu, L.6    Xu, W.7
  • 44
    • 1942489142 scopus 로고    scopus 로고
    • Predictions for Weak Mechanical Ignition of Strain Hardened Granular Explosive
    • Gonthier, K. A. Predictions for Weak Mechanical Ignition of Strain Hardened Granular Explosive J. Appl. Phys. 2004, 95, 3482-3494
    • (2004) J. Appl. Phys. , vol.95 , pp. 3482-3494
    • Gonthier, K.A.1
  • 45
    • 33845290276 scopus 로고    scopus 로고
    • Ignition and detonation of solid explosives: A micromechanical burn model
    • DOI 10.1007/s00193-006-0038-x
    • Hamate, Y.; Horie, Y. Ignition and Detonation of Solid Explosives: a Micromechanical Burn Model Shock Waves 2006, 16, 125-147 (Pubitemid 44878239)
    • (2006) Shock Waves , vol.16 , Issue.2 , pp. 125-147
    • Hamate, Y.1    Horie, Y.2
  • 46
    • 0018057016 scopus 로고
    • Relation between Shock Sensitiveness of Secondary Explosives and their Molecular Electronic Structure. 1. Nitroaromatics and Nitramines
    • Delpuech, A.; Cherville, J. Relation between Shock Sensitiveness of Secondary Explosives and their Molecular Electronic Structure. 1. Nitroaromatics and Nitramines Propellants, Explos., Pyrotech. 1978, 3, 169
    • (1978) Propellants, Explos., Pyrotech. , vol.3 , pp. 169
    • Delpuech, A.1    Cherville, J.2
  • 47
    • 0018678428 scopus 로고
    • Relation between Shock Sensitiveness of Secondary Explosives and their Molecular Electronic Structure. 2. Nitrate Esters
    • Delpuech, A.; Cherville, J. Relation between Shock Sensitiveness of Secondary Explosives and their Molecular Electronic Structure. 2. Nitrate Esters Propellants, Explos., Pyrotech.. 1979, 4, 121
    • (1979) Propellants, Explos., Pyrotech. , vol.4 , pp. 121
    • Delpuech, A.1    Cherville, J.2
  • 48
    • 0346106423 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of Shockwaves Including some Nonadiabatic Effects
    • Mathieu, D.; Martin, P. Molecular Dynamics Simulation of Shockwaves Including some Nonadiabatic Effects Comput. Mater. Sci. 2000, 17, 347-351
    • (2000) Comput. Mater. Sci. , vol.17 , pp. 347-351
    • Mathieu, D.1    Martin, P.2
  • 49
    • 0000909296 scopus 로고    scopus 로고
    • An Excitonic Mechanism of Detonation Initiation in Explosives
    • Kuklja, M. M. An Excitonic Mechanism of Detonation Initiation in Explosives J. Chem. Phys. 2000, 112, 3417-3423
    • (2000) J. Chem. Phys. , vol.112 , pp. 3417-3423
    • Kuklja, M.M.1
  • 51
    • 33845290820 scopus 로고    scopus 로고
    • Simulation of the electron dynamics in shockwaves and implications for the sensitivity of energetic materials
    • DOI 10.1238/Physica.Topical.118a00171, 1st International Meeting on Applied Physics, APHYS-2003
    • Mathieu, D.; Martin, P.; La Hargue, J.-P. Simulation of the Electron Dynamics in Shockwaves and Implications for the Sensitivity of Energetic Materials Phys. Scr., T 2005, 118, 171-173 (Pubitemid 351546796)
    • (2005) Physica Scripta T , vol.T118 , pp. 171-173
    • Mathieu, D.1    Martin, P.2    La Hargue, J.-P.3
  • 52
    • 84856342539 scopus 로고    scopus 로고
    • Electron-Ion Coupling in Shocked Energetic Materials
    • Reed, E. J. Electron-Ion Coupling in Shocked Energetic Materials J. Phys. Chem. C 2012, 116, 2205-2211
    • (2012) J. Phys. Chem. C , vol.116 , pp. 2205-2211
    • Reed, E.J.1
  • 53
    • 33845984195 scopus 로고
    • Physical Origin of Hot Spots in Pressed Explosive Compositions
    • Belmas, R.; Plotard, J.-P. Physical Origin of Hot Spots in Pressed Explosive Compositions J. Phys. IV 1995, 5, 61-87
    • (1995) J. Phys. IV , vol.5 , pp. 61-87
    • Belmas, R.1    Plotard, J.-P.2
  • 56
    • 2142694409 scopus 로고    scopus 로고
    • Theoretical Investigation of the High-Pressure Behavior of Nitric Acid
    • Méreau, R.; Mathieu, D.; Elstner, M.; Frauenheim, T. Theoretical Investigation of the High-Pressure Behavior of Nitric Acid Phys. Rev. B 2004, 69, 104101
    • (2004) Phys. Rev. B , vol.69 , pp. 104101
    • Méreau, R.1    Mathieu, D.2    Elstner, M.3    Frauenheim, T.4
  • 57
    • 18844388945 scopus 로고    scopus 로고
    • Energy of Charged States in the RDX Crystal: Trapping of Charge-Transfer Pairs As a Possible Mechanism for Initiating Detonation
    • Tsiaouris, D.; Munn, R. W. Energy of Charged States in the RDX Crystal: Trapping of Charge-Transfer Pairs As a Possible Mechanism for Initiating Detonation J. Chem. Phys. 2005, 122, 184708
    • (2005) J. Chem. Phys. , vol.122 , pp. 184708
    • Tsiaouris, D.1    Munn, R.W.2
  • 58
    • 33745804985 scopus 로고    scopus 로고
    • Mesoscopic approach to energetic material sensitivity
    • DOI 10.1080/07370650500374342, PII L827M24853753040
    • Ramaswamy, A. L. Mesoscopic Approach to Energetic Material Sensitivity J. Energ. Mater. 2006, 24, 35-65 (Pubitemid 44017617)
    • (2006) Journal of Energetic Materials , vol.24 , Issue.1 , pp. 35-65
    • Ramaswamy, A.L.1
  • 59
    • 0042581983 scopus 로고
    • Shocked Molecular Solids: Vibrational Up Pumping, Defect Hot Spot Formation, and the Onset of Chemistry
    • Dlott, D. D.; Fayer, M. D. Shocked Molecular Solids: Vibrational Up Pumping, Defect Hot Spot Formation, and the Onset of Chemistry J. Chem. Phys. 1990, 92, 3798-3811
    • (1990) J. Chem. Phys. , vol.92 , pp. 3798-3811
    • Dlott, D.D.1    Fayer, M.D.2
  • 60
    • 0005687076 scopus 로고
    • Chemical Reaction Initiation and Hot-Spot Formation in Shocked Energetic Molecular Materials
    • Tokmakoff, A.; Fayer, M. D.; Dlott, D. D. Chemical Reaction Initiation and Hot-Spot Formation in Shocked Energetic Molecular Materials J. Phys. Chem. 1993, 97, 1901-1913
    • (1993) J. Phys. Chem. , vol.97 , pp. 1901-1913
    • Tokmakoff, A.1    Fayer, M.D.2    Dlott, D.D.3
  • 61
    • 0028515355 scopus 로고
    • Energy Tranfer Rates in Primary, Secondary, and Insensitive Explosives
    • Fried, L. E.; Ruggiero, A. J. Energy Tranfer Rates in Primary, Secondary, and Insensitive Explosives J. Phys. Chem. 1994, 98, 9786-9791
    • (1994) J. Phys. Chem. , vol.98 , pp. 9786-9791
    • Fried, L.E.1    Ruggiero, A.J.2
  • 62
    • 0000092677 scopus 로고    scopus 로고
    • Spectroscopic determination of impact sensitivities of explosives
    • McNesby, K. L.; Coffey, C. S. Spectroscopic Determination of Impact Sensitivities of Explosives J. Phys. Chem. B 1997, 101, 3097-3104 (Pubitemid 127581088)
    • (1997) Journal of Physical Chemistry B , vol.101 , Issue.16 , pp. 3097-3104
    • McNesby, K.L.1    Coffey, C.S.2
  • 63
    • 0037258525 scopus 로고    scopus 로고
    • Energy transfer rates and impact sensitivities of crystalline explosives
    • DOI 10.1016/S0010-2180(02)00461-3
    • Ye, S.; Tonokura, K.; Koshi, M. Energy Transfer Rates and Impact Sensitivities of Crystalline Explosives Combust. Flame 2003, 132, 240-246 (Pubitemid 36164895)
    • (2003) Combustion and Flame , vol.132 , Issue.1-2 , pp. 240-246
    • Ye, S.1    Tonokura, K.2    Koshi, M.3
  • 64
    • 33749595382 scopus 로고    scopus 로고
    • Theoretical studies of energy transfer rates of secondary explosives
    • DOI 10.1021/jp0628151
    • Ye, S.; Koshi, M. Theoretical Studies of Energy Transfer Rates of Secondary Explosives J. Phys. Chem. B 2006, 110, 18515-18520 (Pubitemid 44547359)
    • (2006) Journal of Physical Chemistry B , vol.110 , Issue.37 , pp. 18515-18520
    • Ye, S.1    Koshi, M.2
  • 65
    • 34047264319 scopus 로고    scopus 로고
    • Correlation between Normal Mode Vibrations and Impact Sensitivities of Some Secondary Explosives
    • Su-Hong, G.; Xin-Lu, C.; Li-Sha, W.; Xiang-Dong, Y. Correlation Between Normal Mode Vibrations and Impact Sensitivities of Some Secondary Explosives J. Mol. Struct. 2007, 809, 55-60
    • (2007) J. Mol. Struct. , vol.809 , pp. 55-60
    • Su-Hong, G.1    Xin-Lu, C.2    Li-Sha, W.3    Xiang-Dong, Y.4
  • 67
    • 33748446412 scopus 로고    scopus 로고
    • Relationship between the Bond Dissociation Energies and Impact Sensitivities of Some Nitro-Explosives
    • Song, X.-S.; Cheng, X.-L.; Yang, X.-D.; He, B. Relationship between the Bond Dissociation Energies and Impact Sensitivities of Some Nitro-Explosives Propellants, Explos., Pyrotech. 2006, 31, 306-309
    • (2006) Propellants, Explos., Pyrotech. , vol.31 , pp. 306-309
    • Song, X.-S.1    Cheng, X.-L.2    Yang, X.-D.3    He, B.4
  • 68
    • 78650309369 scopus 로고    scopus 로고
    • Investigation of Correlation between Impact Sensitivities and Bond Dissociation Energies in some Triazole Energetic Compounds
    • Jun, Z.; Da-Hai, X.; Xin-Iu, C. Investigation of Correlation between Impact Sensitivities and Bond Dissociation Energies in some Triazole Energetic Compounds Struct. Chem. 2010, 21, 1235-1240
    • (2010) Struct. Chem. , vol.21 , pp. 1235-1240
    • Jun, Z.1    Da-Hai, X.2    Xin-Iu, C.3
  • 69
    • 80051768959 scopus 로고    scopus 로고
    • Topological Analysis of the Molecular Charge Density and Impact Sensitivity Models of Energetic Molecules
    • Anders, G.; Borges, I., Jr. Topological Analysis of the Molecular Charge Density and Impact Sensitivity Models of Energetic Molecules J. Phys. Chem. A 2011, 115, 9055-9068
    • (2011) J. Phys. Chem. A , vol.115 , pp. 9055-9068
    • Anders, G.1    Borges Jr., I.2
  • 70
    • 84857422238 scopus 로고    scopus 로고
    • Theoretical Shock Sensitivity Index for Explosives
    • Mathieu, D. Theoretical Shock Sensitivity Index for Explosives J. Phys. Chem. A 2012, 116, 1794-1800
    • (2012) J. Phys. Chem. A , vol.116 , pp. 1794-1800
    • Mathieu, D.1
  • 71
    • 33947651444 scopus 로고
    • Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C-H-N-O Explosives
    • Kamlet, M. J.; Jacob, S. J. Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C-H-N-O Explosives J. Chem. Phys. 1968, 48, 23
    • (1968) J. Chem. Phys. , vol.48 , pp. 23
    • Kamlet, M.J.1    Jacob, S.J.2
  • 72
    • 33745597056 scopus 로고    scopus 로고
    • RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
    • DOI 10.1002/jcc.20425
    • Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. J. P. RM1: a Reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I J. Comput. Chem. 2006, 27, 1101-1111 (Pubitemid 43989803)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.10 , pp. 1101-1111
    • Rocha, G.B.1    Freire, R.O.2    Simas, A.M.3    Stewart, J.J.P.4
  • 73
    • 84875189253 scopus 로고    scopus 로고
    • (accessed Feb 8, 2013).
    • Mopac7. http://sourceforge.net/projects/mopac7 (accessed Feb 8, 2013).
    • Mopac7
  • 74
    • 79961028101 scopus 로고    scopus 로고
    • (accessed Feb 8).
    • NIST Chemistry WebBook. http://webbook.nist.gov/chemistry (accessed Feb 8, 2013).
    • (2013) NIST Chemistry WebBook
  • 76
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
    • Scott, A. P.; Radom, L. Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors J. Phys. Chem. 1996, 100, 16502-16513 (Pubitemid 126787989)
    • (1996) Journal of Physical Chemistry , vol.100 , Issue.41 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 77
    • 26244461462 scopus 로고    scopus 로고
    • Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
    • DOI 10.1039/b508541a
    • Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305 (Pubitemid 41412231)
    • (2005) Physical Chemistry Chemical Physics , vol.7 , Issue.18 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 78
    • 59349105675 scopus 로고    scopus 로고
    • Efficient, Approximate and Parallel Hartree-Fock and Hybrid DFT calculations. A Chain of Spheres Algorithm for the Hartree-Fock Exchange
    • Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, Approximate and Parallel Hartree-Fock and Hybrid DFT calculations. A Chain of Spheres Algorithm for the Hartree-Fock Exchange Chem. Phys. 2012, 356, 98-109
    • (2012) Chem. Phys. , vol.356 , pp. 98-109
    • Neese, F.1    Wennmohs, F.2    Hansen, A.3    Becker, U.4
  • 79
    • 4043164887 scopus 로고    scopus 로고
    • Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections
    • Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
    • (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
    • Grimme, S.1
  • 80
    • 0003145333 scopus 로고    scopus 로고
    • Anisotropic Shock Sensitivity and Detonation Temperature of Pentaerythritol Tetranitrate Single Crystal
    • Yoo, C. S.; Holmes, N. C.; Souers, P. C.; Wu, C. J.; Ree, F. H.; Dick, J. J. Anisotropic Shock Sensitivity and Detonation Temperature of Pentaerythritol Tetranitrate Single Crystal J. Appl. Phys. 2000, 88, 70-75
    • (2000) J. Appl. Phys. , vol.88 , pp. 70-75
    • Yoo, C.S.1    Holmes, N.C.2    Souers, P.C.3    Wu, C.J.4    Ree, F.H.5    Dick, J.J.6
  • 81
    • 77749239671 scopus 로고    scopus 로고
    • Physical Mechanism of Anisotropic Sensitivity in Pentaerythritol Tetranitrate from Compressive-Shear Reaction Dynamics Simulations
    • Zybin, S. V.; Goddard, W. A., III; Xu, P.; van Duin, A. C. T.; Thompson, A. P. Physical Mechanism of Anisotropic Sensitivity in Pentaerythritol Tetranitrate from Compressive-Shear Reaction Dynamics Simulations Appl. Phys. Lett. 2010, 96, 081918
    • (2010) Appl. Phys. Lett. , vol.96 , pp. 081918
    • Zybin, S.V.1    Goddard III, W.A.2    Xu, P.3    Van Duin, A.C.T.4    Thompson, A.P.5
  • 82
    • 78651448112 scopus 로고    scopus 로고
    • Effects of Defects on Thermal Decomposition of HMX via ReaxFF Molecular Dynamics Simulations
    • Zhou, T.-T.; Huang, F.-L. Effects of Defects on Thermal Decomposition of HMX via ReaxFF Molecular Dynamics Simulations J. Phys. Chem. B 2011, 115, 278-287
    • (2011) J. Phys. Chem. B , vol.115 , pp. 278-287
    • Zhou, T.-T.1    Huang, F.-L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.