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Volumn 32, Issue 4, 2007, Pages 338-347

Theoretical investigation of some high-performance novel amine azide propellants

Author keywords

Amine azide; Density; Heat of formation; Hypergolic propellant; Specific impulse

Indexed keywords

AMINES; COMPUTATION THEORY; IGNITION; MOLECULAR MODELING;

EID: 34548449412     PISSN: 07213115     EISSN: 15214087     Source Type: Journal    
DOI: 10.1002/prep.200700038     Document Type: Article
Times cited : (13)

References (33)
  • 1
    • 34548391212 scopus 로고    scopus 로고
    • Computational Characterization of 2- Azidocycloalkanamines: Notional Variation on the Hypergol 2-Azido-N,N,- Dimethylethanamine (DMAZ)
    • Report ARL-TR-2806, Army Research Laboratory, Aberdeen Proving Ground, MD, USA
    • M. J. McQuaid, Computational Characterization of 2- Azidocycloalkanamines: Notional Variation on the Hypergol 2-Azido-N,N,- Dimethylethanamine (DMAZ), Report ARL-TR-2806, 2002, Army Research Laboratory, Aberdeen Proving Ground, MD, USA.
    • (2002)
    • McQuaid, M.J.1
  • 2
    • 34548390372 scopus 로고    scopus 로고
    • The Structure of Secondary 2-Azidoethanamines: A Hypergolic Fuel vs. a Nonhypergolic Fuel
    • Report ARL-TR-3176, Army Research Laboratory, Aberdeen Proving Ground, MD, USA
    • M. J. McQuaid, The Structure of Secondary 2-Azidoethanamines: A Hypergolic Fuel vs. a Nonhypergolic Fuel, Report ARL-TR-3176, 2004, Army Research Laboratory, Aberdeen Proving Ground, MD, USA.
    • (2004)
    • McQuaid, M.J.1
  • 3
    • 34249278194 scopus 로고    scopus 로고
    • Computationally Based Measures of Amine Azide Basicity and Their Correlation with Hypergolic Ignition Delay
    • Report ARL-TR-3122, Army Research Laboratory, Aberdeen Proving Ground, MD, USA
    • M. J. McQuaid, Computationally Based Measures of Amine Azide Basicity and Their Correlation with Hypergolic Ignition Delay, Report ARL-TR-3122, 2003, Army Research Laboratory, Aberdeen Proving Ground, MD, USA.
    • (2003)
    • McQuaid, M.J.1
  • 4
    • 34548461878 scopus 로고    scopus 로고
    • Computational Chemistry-Based Enthalpy-of-Formation, Enthalpy-of-Vaporization, and Enthalpy-of-Sublimation Predictions for Azide-Functionalized Compounds
    • Report ARL-TR-3770, Army Research Laboratory, Aberdeen Proving Ground, MD, USA
    • M. J. McQuaid, B. M. Rice, Computational Chemistry-Based Enthalpy-of-Formation, Enthalpy-of-Vaporization, and Enthalpy-of-Sublimation Predictions for Azide-Functionalized Compounds, Report ARL-TR-3770, 2006, Army Research Laboratory, Aberdeen Proving Ground, MD, USA.
    • (2006)
    • McQuaid, M.J.1    Rice, B.M.2
  • 5
    • 77958595331 scopus 로고    scopus 로고
    • Computationally Based Design and Screening of Hypergolic Multiamines
    • Orlando, Florida, 29 November-2 December
    • M. J. McQuaid, W. H. Stevenson, D. M. Thompson, Computationally Based Design and Screening of Hypergolic Multiamines, 24th Army Science Conference, Orlando, Florida, 29 November-2 December 2004.
    • (2004) 24th Army Science Conference
    • McQuaid, M.J.1    Stevenson, W.H.2    Thompson, D.M.3
  • 6
    • 0032599862 scopus 로고    scopus 로고
    • Predicting Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations
    • B. M. Rice, S. V. Pai, J. Hare, Predicting Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations, Combust. Flame 1999, 118, 445.
    • (1999) Combust. Flame , vol.118 , pp. 445
    • Rice, B.M.1    Pai, S.V.2    Hare, J.3
  • 7
    • 34548455604 scopus 로고    scopus 로고
    • Computational Chemistry Toolkit for Energetic Materials Design
    • Orlando, Florida, 27-30 November, Poster CP-7
    • E. F. C. Byrd, M. M. Hurley, B. M. Rice, Computational Chemistry Toolkit for Energetic Materials Design, 25th Army Science Conference, Orlando, Florida, 27-30 November 2006, Poster CP-7.
    • (2006) 25th Army Science Conference
    • Byrd, E.F.C.1    Hurley, M.M.2    Rice, B.M.3
  • 8
    • 34548400554 scopus 로고    scopus 로고
    • Tertiary Amine Azides In Hypergolic Liquid or Gel Fuels Propellant Systems
    • US Patent 6,013,143, The United States of America as represented by the Secretary of the Army;
    • D. M. Thompson, Tertiary Amine Azides In Hypergolic Liquid or Gel Fuels Propellant Systems, US Patent 6,013,143,2000, The United States of America as represented by the Secretary of the Army;
    • (2000)
    • Thompson, D.M.1
  • 9
    • 34548435864 scopus 로고    scopus 로고
    • Used as Monopropellants
    • US Patent 6,299,654, The United States of America as represented by the Secretary of the Army
    • Amine Azides Used as Monopropellants, US Patent 6,299,654, 2001, The United States of America as represented by the Secretary of the Army.
    • (2001)
    • Azides, A.1
  • 10
    • 84961980743 scopus 로고
    • COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradient
    • A. Klamt, G. Schuurmann, COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradient, J. Chem. Soc., Perkin Trans. 2, 1993, 799.
    • (1993) J. Chem. Soc., Perkin Trans. 2 , pp. 799
    • Klamt, A.1    Schuurmann, G.2
  • 11
    • 33751157086 scopus 로고
    • Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
    • A. Klamt, Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena, J. Phys. Chem. 1995, 99, 2224.
    • (1995) J. Phys. Chem , vol.99 , pp. 2224
    • Klamt, A.1
  • 12
    • 0034725477 scopus 로고    scopus 로고
    • COSMO-RS: A Novel and Efficient Method for the A Priori Prediction of Thermophysical Data of Liquids
    • A. Klamt, COSMO-RS: A Novel and Efficient Method for the A Priori Prediction of Thermophysical Data of Liquids, Fluid Phase Equilib. 2000, 172, 43.
    • (2000) Fluid Phase Equilib , vol.172 , pp. 43
    • Klamt, A.1
  • 13
    • 0013008431 scopus 로고
    • Reinhold Publishing Company, New York
    • S. F. Sarner, Propellant Chemistry, Reinhold Publishing Company, New York, 1966.
    • (1966) Propellant Chemistry
    • Sarner, S.F.1
  • 15
    • 25444511522 scopus 로고    scopus 로고
    • Acid-Base Interaction in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle - Insight to Reactivity and Sensitivity of Energetic Materials
    • E.-C. Koch, Acid-Base Interaction in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle - Insight to Reactivity and Sensitivity of Energetic Materials, Propellants, Explos., Pyrotech. 2005, 30, 5.
    • (2005) Propellants, Explos., Pyrotech , vol.30 , pp. 5
    • Koch, E.-C.1
  • 16
    • 34548389080 scopus 로고    scopus 로고
    • M. J. Frisch et al., Gaussian 98, 2001, www.gaussian.com.
    • (2001) Gaussian , vol.98
    • Frisch, M.J.1
  • 17
    • 0006012501 scopus 로고    scopus 로고
    • A Complete Basis Set Model Chemistry. VIII. Use of the Minimum Population Localization Method
    • J. A. Montgomery Jr, M. J. Frisch, J. W. Ochterski, G. A. Petersson, A Complete Basis Set Model Chemistry. VIII. Use of the Minimum Population Localization Method, / Chem. Phys. 2000, 112, 6532.
    • (2000) Chem. Phys , vol.112 , pp. 6532
    • Montgomery Jr, J.A.1    Frisch, M.J.2    Ochterski, J.W.3    Petersson, G.A.4
  • 19
    • 0035807523 scopus 로고    scopus 로고
    • R. Sumathi, H.-H. Carstensen, W. H. Green, Jr, Reaction Rate Prediction via Group Additivity, Part 2: H-Abstraction from Alkenes, Alkynes, Alcohols, Aldehydes, and Acids by H Atoms, J. Phys. Chem. A 2001, 105, 8969.
    • R. Sumathi, H.-H. Carstensen, W. H. Green, Jr, Reaction Rate Prediction via Group Additivity, Part 2: H-Abstraction from Alkenes, Alkynes, Alcohols, Aldehydes, and Acids by H Atoms, J. Phys. Chem. A 2001, 105, 8969.
  • 20
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • J. P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 1996, 77, 3865.
    • (1996) Phys. Rev. Lett , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 21
    • 1142296589 scopus 로고    scopus 로고
    • J. W. Ochterski, G. A. Petersson, K. B. Wiberg, A Comparison of Model Chemistries, J. Am. Chem. Soc. 1995, 117, 11299.
    • J. W. Ochterski, G. A. Petersson, K. B. Wiberg, A Comparison of Model Chemistries, J. Am. Chem. Soc. 1995, 117, 11299.
  • 22
    • 0347655646 scopus 로고    scopus 로고
    • Development and Validation of COMPASS Force Field Parameters for Molecules with Aliphatic Azides
    • M. J. McQuaid, H. Sun, D. Rigby, Development and Validation of COMPASS Force Field Parameters for Molecules with Aliphatic Azides, J. Comp. Chem. 2003, 25, 61.
    • (2003) J. Comp. Chem , vol.25 , pp. 61
    • McQuaid, M.J.1    Sun, H.2    Rigby, D.3
  • 23
    • 84986533814 scopus 로고
    • Calculation of Molar Volumes: Comparison with Experiment and Use in Solvation Models
    • M. W. Wong, K. B. Wiberg, M. J. Frisch, Ab Initio Calculation of Molar Volumes: Comparison with Experiment and Use in Solvation Models, J. Comp. Chem. 1995, 16, 385.
    • (1995) J. Comp. Chem , vol.16 , pp. 385
    • Wong, M.W.1    Wiberg, K.B.2    Frisch, M.J.3    Initio, A.4
  • 25
    • 0001481729 scopus 로고
    • Molecular Charge Distributions and Chemical Binding
    • R. F. W. Bader, W. H. Henneker, P. E. Cade, Molecular Charge Distributions and Chemical Binding, J. Chem. Phys. 1967, 46, 3341.
    • (1967) J. Chem. Phys , vol.46 , pp. 3341
    • Bader, R.F.W.1    Henneker, W.H.2    Cade, P.E.3
  • 26
    • 34548427636 scopus 로고    scopus 로고
    • COSMOTherm, www.cosmologic.de.
    • COSMOTherm
  • 27
    • 26344435738 scopus 로고
    • Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr
    • A. Schaefer, H. Horn, R. Ahlrichs, Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr, J. Chem. Phys. 1992, 97, 2571.
    • (1992) J. Chem. Phys , vol.97 , pp. 2571
    • Schaefer, A.1    Horn, H.2    Ahlrichs, R.3
  • 28
    • 0039209924 scopus 로고
    • Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr
    • A. Schaefer, C. Huber, R. Ahlrichs, Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr, J. Chem. Phys. 1994, 100, 5829.
    • (1994) J. Chem. Phys , vol.100 , pp. 5829
    • Schaefer, A.1    Huber, C.2    Ahlrichs, R.3
  • 29
    • 4243553426 scopus 로고    scopus 로고
    • A. D. Becke, Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior, Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098.
    • A. D. Becke, Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior, Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098.
  • 30
    • 5944261746 scopus 로고    scopus 로고
    • J. P. Perdew, Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas, Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822.
    • J. P. Perdew, Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas, Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822.
  • 31
    • 0001470765 scopus 로고
    • Optimization of Gaussian-Type Basis Sets for Local Spin Density Functional Calculations. Part I. Boron through Neon, Optimization Technique and Validation
    • N. Godbout, D. R. Salahub, J. Andzelm, E. Wimmer, Optimization of Gaussian-Type Basis Sets for Local Spin Density Functional Calculations. Part I. Boron through Neon, Optimization Technique and Validation, Can. J. Chem. 1992, 70, 560.
    • (1992) Can. J. Chem , vol.70 , pp. 560
    • Godbout, N.1    Salahub, D.R.2    Andzelm, J.3    Wimmer, E.4
  • 32
    • 34548451400 scopus 로고    scopus 로고
    • NIST webbook, http://webbook.nist.gov/chemistry.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.