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Volumn 33, Issue 13, 2007, Pages 1061-1070

Potential optimization for the calculation of shocked liquid nitromethane properties

Author keywords

Monte Carlo simulations; Nitromethane; Parameter optimization; Shock Hugoniot

Indexed keywords

MOLECULAR DYNAMICS; MONTE CARLO METHODS; OPTIMIZATION; PARAMETER ESTIMATION; THERMODYNAMICS;

EID: 36249002708     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020701589245     Document Type: Article
Times cited : (13)

References (33)
  • 1
    • 0011447301 scopus 로고
    • Fundamental equation of state of liquid nitromethane to 100kbar
    • P.C. Lysne, R.D. Hardesty. Fundamental equation of state of liquid nitromethane to 100kbar. J. Chem. Phys., 59, 6512 (1973).
    • (1973) J. Chem. Phys , vol.59 , pp. 6512
    • Lysne, P.C.1    Hardesty, R.D.2
  • 2
    • 0031247349 scopus 로고    scopus 로고
    • Mass spectroscopic study of the chemical reaction zone in detonating liquid nitromethane
    • N.C. Blais, R. Engelke, S.A. Sheffield. Mass spectroscopic study of the chemical reaction zone in detonating liquid nitromethane. J. Phys. Chem., 101, 8285 (1997).
    • (1997) J. Phys. Chem , vol.101 , pp. 8285
    • Blais, N.C.1    Engelke, R.2    Sheffield, S.A.3
  • 3
    • 36449007421 scopus 로고
    • A density-functional molecular-dynamics study of the structure of liquid nitromethane
    • J.M. Seminario, M.C. Concha, P. Politzer. A density-functional molecular-dynamics study of the structure of liquid nitromethane. J. Chem. Phys., 102, 8281 (1995).
    • (1995) J. Chem. Phys , vol.102 , pp. 8281
    • Seminario, J.M.1    Concha, M.C.2    Politzer, P.3
  • 4
    • 0035909738 scopus 로고    scopus 로고
    • Molecular dynamics simulations of liquid nitromethane
    • D.C. Sorescu, B.M. Rice, D.L. Thompson. Molecular dynamics simulations of liquid nitromethane. J. Phys. Chem. A, 105, 9336 (2001).
    • (2001) J. Phys. Chem. A , vol.105 , pp. 9336
    • Sorescu, D.C.1    Rice, B.M.2    Thompson, D.L.3
  • 5
    • 2942685552 scopus 로고    scopus 로고
    • Early chemistry in hot and dense nitromethane: Molecular dynamics simulations
    • M.R. Manaa, E.J. Reed, L.E. Fried, G. Galli, F. Gygi. Early chemistry in hot and dense nitromethane: Molecular dynamics simulations. J. Chem. Phys., 120, 10146 (2004).
    • (2004) J. Chem. Phys , vol.120 , pp. 10146
    • Manaa, M.R.1    Reed, E.J.2    Fried, L.E.3    Galli, G.4    Gygi, F.5
  • 6
    • 24644462197 scopus 로고    scopus 로고
    • New potential model for molecular dynamic simulation of liquid HF. I - Parameter optimization for charge equilibration method
    • E. Bourasseau, J.-B. Maillet, L. Mondelain, P.-M. Anglade. New potential model for molecular dynamic simulation of liquid HF. I - Parameter optimization for charge equilibration method. Mol. Simul., 31, 705 (2005).
    • (2005) Mol. Simul , vol.31 , pp. 705
    • Bourasseau, E.1    Maillet, J.-B.2    Mondelain, L.3    Anglade, P.-M.4
  • 8
    • 33847280904 scopus 로고    scopus 로고
    • New potential model for molecular dynamic simulation of liquid HF. II - Parameter optimization for repulsion-dispersion potential
    • V. Dubois, E. Bourasseau, J.-B. Maillet. New potential model for molecular dynamic simulation of liquid HF. II - Parameter optimization for repulsion-dispersion potential. Mol. Phys., 105, 125 (2007).
    • (2007) Mol. Phys , vol.105 , pp. 125
    • Dubois, V.1    Bourasseau, E.2    Maillet, J.-B.3
  • 9
    • 0037440918 scopus 로고    scopus 로고
    • New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium, properties
    • E. Bourasseau, M. Haboudou, A. Boutin, A.H. Fuchs, P. Ungerer. New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium, properties. J. Chem. Phys., 118, 3020 (2003).
    • (2003) J. Chem. Phys , vol.118 , pp. 3020
    • Bourasseau, E.1    Haboudou, M.2    Boutin, A.3    Fuchs, A.H.4    Ungerer, P.5
  • 10
    • 0342876686 scopus 로고
    • Electronegativity equalization method for the calculation of atomic charges in molecules
    • W. Mortier, S. Gosh, S. Shankar. Electronegativity equalization method for the calculation of atomic charges in molecules. J. Am. Chem. Soc., 108, 4315 (1986).
    • (1986) J. Am. Chem. Soc , vol.108 , pp. 4315
    • Mortier, W.1    Gosh, S.2    Shankar, S.3
  • 11
    • 33748481964 scopus 로고
    • Charge equilibration for moleculardynamics simulations
    • A. Rappé, W. Goddard. Charge equilibration for moleculardynamics simulations. J. Chem. Phys., 95, 3358 (1991).
    • (1991) J. Chem. Phys , vol.95 , pp. 3358
    • Rappé, A.1    Goddard, W.2
  • 12
    • 36448999850 scopus 로고
    • Dynamic fluctuating charge force-fields - Application to liquid water
    • S. Rick, S. Stuart, B. Berne. Dynamic fluctuating charge force-fields - Application to liquid water. J. Chem. Phys., 101, 6141 (1994).
    • (1994) J. Chem. Phys , vol.101 , pp. 6141
    • Rick, S.1    Stuart, S.2    Berne, B.3
  • 13
    • 34547853877 scopus 로고    scopus 로고
    • Structural and vibrational properties of solid nitromethane under high pressure by density functional theory
    • H. Liu, J. Zhao, D. Wei, Z. Gong. Structural and vibrational properties of solid nitromethane under high pressure by density functional theory. J. Chem. Phys., 124, 124501 (2006).
    • (2006) J. Chem. Phys , vol.124 , pp. 124501
    • Liu, H.1    Zhao, J.2    Wei, D.3    Gong, Z.4
  • 14
    • 0035478357 scopus 로고    scopus 로고
    • Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field
    • M.L.P. Price, D. Ostrovsky, W.L. Jorgensen. Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. J. Comp. Chem., 22, 1340 (2001).
    • (2001) J. Comp. Chem , vol.22 , pp. 1340
    • Price, M.L.P.1    Ostrovsky, D.2    Jorgensen, W.L.3
  • 16
    • 33744922920 scopus 로고    scopus 로고
    • Compressibility of liquid nitromethane in the high-pressure regime
    • H. Liu, J. Zhao, G. Ji, Z. Gong, D. Wei. Compressibility of liquid nitromethane in the high-pressure regime. Phys. B, 382, 334 (2006).
    • (2006) Phys. B , vol.382 , pp. 334
    • Liu, H.1    Zhao, J.2    Ji, G.3    Gong, Z.4    Wei, D.5
  • 17
    • 33749159296 scopus 로고    scopus 로고
    • High-pressure phase diagram of the exp-6 model: The case of Xe. Issue of the article : 2, Number of the article : 024113
    • F. Saija, S. Prestipino. High-pressure phase diagram of the exp-6 model: The case of Xe. Issue of the article : 2, Number of the article : 024113. Phys. Rev. B, 72 (2005).
    • (2005) Phys. Rev. B , vol.72
    • Saija, F.1    Prestipino, S.2
  • 19
    • 36248984942 scopus 로고    scopus 로고
    • E. Bourasseau. Prédiction des propriétés d'équilibre de phases par simulation moléculaire. PhD Thesis, Université Paris-Sud XI (2003)
    • E. Bourasseau. Prédiction des propriétés d'équilibre de phases par simulation moléculaire. PhD Thesis, Université Paris-Sud XI (2003)
  • 20
    • 0030737066 scopus 로고    scopus 로고
    • Intermolecular potential for the hexahydro-1,3,5-trinitro-1,3,5-s-triazine crystal (RDX): A crystal packing, Monte Carlo, and molecular dynamics study
    • D.C. Sorescu, B.M. Rice, D.L. Thompson. Intermolecular potential for the hexahydro-1,3,5-trinitro-1,3,5-s-triazine crystal (RDX): A crystal packing, Monte Carlo, and molecular dynamics study. J. Phys. Chem., 101, 798 (1997).
    • (1997) J. Phys. Chem , vol.101 , pp. 798
    • Sorescu, D.C.1    Rice, B.M.2    Thompson, D.L.3
  • 22
    • 0011696717 scopus 로고
    • The Entropy of Nitromethane. Heat Capacity of Solid and Liquid. Vapor Pressure, Heats of Fusion and Vaporization
    • W.M. Jones, W.F. Giauque. The Entropy of Nitromethane. Heat Capacity of Solid and Liquid. Vapor Pressure, Heats of Fusion and Vaporization. J. Am. Chem. Soc., 69, 983 (1947).
    • (1947) J. Am. Chem. Soc , vol.69 , pp. 983
    • Jones, W.M.1    Giauque, W.F.2
  • 23
    • 1142305327 scopus 로고    scopus 로고
    • Efficient determination of Hugoniot states using classical molecular simulation techniques
    • J. Brennan, B. Rice. Efficient determination of Hugoniot states using classical molecular simulation techniques. Mol. Phys., 101, 3309 (2003).
    • (2003) Mol. Phys , vol.101 , pp. 3309
    • Brennan, J.1    Rice, B.2
  • 24
    • 36248971024 scopus 로고    scopus 로고
    • Microscopic approaches to liquid nitromethane detonation properties
    • in preparation
    • A. Hervouët, N. Desbiens, E. Bourasseau, J.-B. Maillet. Microscopic approaches to liquid nitromethane detonation properties, in preparation (2007).
    • (2007)
    • Hervouët, A.1    Desbiens, N.2    Bourasseau, E.3    Maillet, J.-B.4
  • 25
    • 34548460827 scopus 로고    scopus 로고
    • Molecular simulations of Hugoniots of detonation products mixtures at chemical equilibrium: Microscopic calculation of the Chapman-Jouguet state
    • E. Bourasseau, V. Dubois, N. Desbiens, J.-B. Maillet. Molecular simulations of Hugoniots of detonation products mixtures at chemical equilibrium: microscopic calculation of the Chapman-Jouguet state. J. Chem. Phys. (2007).
    • (2007) J. Chem. Phys
    • Bourasseau, E.1    Dubois, V.2    Desbiens, N.3    Maillet, J.-B.4
  • 29
    • 0003596959 scopus 로고
    • University of California, Berkeley
    • S.P. Marsh. LASL Shock Hugoniot Data, p. 1980, University of California, Berkeley (1980).
    • (1980) LASL Shock Hugoniot Data , pp. 1980
    • Marsh, S.P.1
  • 32
    • 36549099979 scopus 로고
    • Reducing quasi-ergodic behavior in Monte-Carlo simulations by J-Walking - Applications to atomic clusters
    • D. Frantz, D. Freeman, J. Doll. Reducing quasi-ergodic behavior in Monte-Carlo simulations by J-Walking - Applications to atomic clusters. J. Chem. Phys., 93, 2769 (1990).
    • (1990) J. Chem. Phys , vol.93 , pp. 2769
    • Frantz, D.1    Freeman, D.2    Doll, J.3
  • 33
    • 0000690853 scopus 로고    scopus 로고
    • Molecular dynamics simulations of liquid nitromethane
    • H.E. Alper, F. Abu-Awwad, P. Politzer. Molecular dynamics simulations of liquid nitromethane. J. Phys. Chem. B, 103, 9738 (1999).
    • (1999) J. Phys. Chem. B , vol.103 , pp. 9738
    • Alper, H.E.1    Abu-Awwad, F.2    Politzer, P.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.