메뉴 건너뛰기




Volumn 29, Issue 2, 2003, Pages 77-82

Short range united atom potentials for alkanes: Decane and nonane

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; MATHEMATICAL MODELS; PHASE EQUILIBRIA;

EID: 0037824795     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/0892702031000065755     Document Type: Article
Times cited : (8)

References (37)
  • 1
    • 0000223846 scopus 로고    scopus 로고
    • What is the longest unbranched alkane with a linear global minimum conformation?
    • Goodman, J.M. (1997) "What is the longest unbranched alkane with a linear global minimum conformation?", J. Chem. Inf. Comput. Sci. 17, 876.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.17 , pp. 876
    • Goodman, J.M.1
  • 2
    • 0011745370 scopus 로고
    • Molecular-dynamics simulation of a bilayer-membrane
    • Van der Ploeg, P. and Berendsen, H.J.C. (1982) "Molecular-dynamics simulation of a bilayer-membrane", J. Chem. Phys. 76, 3271.
    • (1982) J. Chem. Phys. , vol.76 , pp. 3271
    • Van Der Ploeg, P.1    Berendsen, H.J.C.2
  • 3
    • 0000633114 scopus 로고    scopus 로고
    • Optimization of hydrocarbon chain interaction parameters: Application to the simulation of fluid phase lipid bilayers
    • Chiu, S.W., Clark, M.M., Jokobsson, E., Subramaniam, S. and Scott, H.L. (1999) "Optimization of hydrocarbon chain interaction parameters: Application to the simulation of fluid phase lipid bilayers", J. Phys. Chem. B 103, 6323.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 6323
    • Chiu, S.W.1    Clark, M.M.2    Jokobsson, E.3    Subramaniam, S.4    Scott, H.L.5
  • 4
    • 0031030174 scopus 로고    scopus 로고
    • Characterization of lipid membrane dynamics by simulation. 1. Torsion angle motions of the linear chains
    • Jin, B.Q. and Hopfinger, A.J. (1997) "Characterization of lipid membrane dynamics by simulation. 1. Torsion angle motions of the linear chains", Biopolymers 41, 37.
    • (1997) Biopolymers , vol.41 , pp. 37
    • Jin, B.Q.1    Hopfinger, A.J.2
  • 5
    • 0035934137 scopus 로고    scopus 로고
    • Molecular dynamics simulation of the linear low density polyethylene crystallization
    • Zhang, Xiu-bin, Li, Ze-sheng, Lu, Zhong-yuan and Sun, Chia-chung (2001) "Molecular dynamics simulation of the linear low density polyethylene crystallization", J. Chem. Phys. 115, 3916.
    • (2001) J. Chem. Phys. , vol.115 , pp. 3916
    • Zhang, X.-B.1    Li, Z.-S.2    Lu, Z.-Y.3    Sun, C.-C.4
  • 6
    • 0032662972 scopus 로고    scopus 로고
    • Computer simulation studies of molecular orientation and the stress-optical properties of polyethylene networks
    • Taylor, D.J.R., Stepto, R.F.T., Jones, R.A. and Ward, I.M. (1999) "Computer simulation studies of molecular orientation and the stress-optical properties of polyethylene networks", Mucromolecules 32, 1978.
    • (1999) Mucromolecules , vol.32 , pp. 1978
    • Taylor, D.J.R.1    Stepto, R.F.T.2    Jones, R.A.3    Ward, I.M.4
  • 7
    • 0033072684 scopus 로고    scopus 로고
    • Entropically induced Euler buckling instabilities in polymer crystals
    • McGann, M.R. and Lacks, D.J. (1999) "Entropically induced Euler buckling instabilities in polymer crystals", Phys. Rev. Lett. 82, 952.
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 952
    • McGann, M.R.1    Lacks, D.J.2
  • 8
    • 0028204654 scopus 로고
    • Simulation of the temperature-dependence of mechanical-properties of poly-ethylene
    • Lacks, D.J. and Rutledge, G.C. (1994) "Simulation of the temperature-dependence of mechanical-properties of poly-ethylene", J. Phys. Chem. 98, 1222.
    • (1994) J. Phys. Chem. , vol.98 , pp. 1222
    • Lacks, D.J.1    Rutledge, G.C.2
  • 9
    • 0034225546 scopus 로고    scopus 로고
    • Molecular modelling of electron trapping in polymer insulators
    • Meunier, M. and Quirke, N. (2000) "Molecular modelling of electron trapping in polymer insulators", J. Chem. Phys. 113, 369.
    • (2000) J. Chem. Phys. , vol.113 , pp. 369
    • Meunier, M.1    Quirke, N.2
  • 10
    • 0037100902 scopus 로고    scopus 로고
    • Models of electron trapping and transport in polyethylene: Current-voltage characteristics
    • Anta, J.A., Marcelli, G., Meunier, M. and Quirke, N. (2002) "Models of electron trapping and transport in polyethylene: Current-voltage characteristics", J. Appl. Phys. D 92, 1002.
    • (2002) J. Appl. Phys. D , vol.92 , pp. 1002
    • Anta, J.A.1    Marcelli, G.2    Meunier, M.3    Quirke, N.4
  • 11
    • 0002189356 scopus 로고    scopus 로고
    • Vapour-liquid phase equilibria of n-alkanes by direct Monte Carlo simulations
    • Goujon, F., Malfreyt, P., Boutin, A. and Fuchs, A.H. (2001) "Vapour-liquid phase equilibria of n-alkanes by direct Monte Carlo simulations", Mol. Sim. 27, 99.
    • (2001) Mol. Sim. , vol.27 , pp. 99
    • Goujon, F.1    Malfreyt, P.2    Boutin, A.3    Fuchs, A.H.4
  • 12
    • 0000921686 scopus 로고
    • Computer simulations of vapor-liquid phase equilibria of n-alkanes
    • Smit, B., Karaborni, S. and Siepmann, J.I. (1995) "Computer simulations of vapor-liquid phase equilibria of n-alkanes", J. Chem. Phys. 102, 2126.
    • (1995) J. Chem. Phys. , vol.102 , pp. 2126
    • Smit, B.1    Karaborni, S.2    Siepmann, J.I.3
  • 13
    • 0000774014 scopus 로고    scopus 로고
    • On the simulation of vapour-liquid equilibria for alkanes
    • Nath, S.K., Escobedo, F.A. and de Pablo, J.J. (1998) "On the simulation of vapour-liquid equilibria for alkanes", J. Chem. Phys. 108, 9905.
    • (1998) J. Chem. Phys. , vol.108 , pp. 9905
    • Nath, S.K.1    Escobedo, F.A.2    De Pablo, J.J.3
  • 14
    • 0001061046 scopus 로고    scopus 로고
    • Transferable potentials for Phase Equilibria. I. United-atom description of n-alkanes
    • Martin, M.G. and Siepmann, J.I. (1998) "Transferable potentials for Phase Equilibria. I. United-Atom Description of n-alkanes", J. Phys. Chem. B 102, 2569.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 2569
    • Martin, M.G.1    Siepmann, J.I.2
  • 15
    • 0038706137 scopus 로고    scopus 로고
    • Predict fluid phase equilibria using molecular simulation
    • Quirke, N. (1996) "Predict fluid phase equilibria using molecular simulation", Chem. Eng. Prog. 92, 65.
    • (1996) Chem. Eng. Prog. , vol.92 , pp. 65
    • Quirke, N.1
  • 16
    • 0035840771 scopus 로고    scopus 로고
    • Direct calculation of bubble points for alkane mixtures by molecular simulation
    • Ungerer, P., Boutin, A. and Fuchs, A.H. (2001) "Direct calculation of bubble points for alkane mixtures by molecular simulation", Mol. Phys. 99, 1423.
    • (2001) Mol. Phys. , vol.99 , pp. 1423
    • Ungerer, P.1    Boutin, A.2    Fuchs, A.H.3
  • 18
    • 0006161383 scopus 로고    scopus 로고
    • On the choice of dihedral angle potential energy functions for n-alkanes
    • Schuler, L.D. and van Gunsteren, W.F. (2000) "On the choice of dihedral angle potential energy functions for n-alkanes", Mol. Sim. 25, 301.
    • (2000) Mol. Sim. , vol.25 , pp. 301
    • Schuler, L.D.1    Van Gunsteren, W.F.2
  • 19
    • 0034694453 scopus 로고    scopus 로고
    • On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture
    • Delhommelle, J., Millie, P. and Fuchs, A.H. (2000) "On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture", Mol. Phys. 98, 1895.
    • (2000) Mol. Phys. , vol.98 , pp. 1895
    • Delhommelle, J.1    Millie, P.2    Fuchs, A.H.3
  • 20
    • 0011369270 scopus 로고    scopus 로고
    • Vapour-liquid phase equilibria predictions of methane-alkane mixtures by Monte Carlo simulation
    • Mackie, A.D., Tavitian, B., Boutin, A. and Fuchs, A.H. (1997) "Vapour-liquid phase equilibria predictions of methane-alkane mixtures by Monte Carlo simulation", Mol Sim. 19, 1.
    • (1997) Mol Sim. , vol.19 , pp. 1
    • Mackie, A.D.1    Tavitian, B.2    Boutin, A.3    Fuchs, A.H.4
  • 21
    • 0001468004 scopus 로고
    • Molecular dynamics studies of the melting of butane and hexane monolayers adsorbed on the basal-plane surface of graphite
    • Hansen, F.Y., Newton, J.C. and Taub, H. (1993) "Molecular dynamics studies of the melting of butane and hexane monolayers adsorbed on the basal-plane surface of graphite", J. Chem. Phys. 98, 4128.
    • (1993) J. Chem. Phys. , vol.98 , pp. 4128
    • Hansen, F.Y.1    Newton, J.C.2    Taub, H.3
  • 22
    • 1842695585 scopus 로고
    • Wetting: Statics and dynamics
    • de Gennes, P.G. (1985) "Wetting: statics and dynamics", Rev. Mod. Phys. 57, 827.
    • (1985) Rev. Mod. Phys. , vol.57 , pp. 827
    • De Gennes, P.G.1
  • 23
    • 12944318021 scopus 로고    scopus 로고
    • Surface science-driven liquids
    • Grunze, M. (1999) "Surface science-driven liquids", Science 283, 5398.
    • (1999) Science , vol.283 , pp. 5398
    • Grunze, M.1
  • 24
    • 49549141675 scopus 로고
    • Molecular dynamics of liquid n-butane near its boiling point
    • Ryckaert, A. (1975) "Molecular dynamics of liquid n-butane near its boiling point", Chem. Phys. Lett. 30, 123.
    • (1975) Chem. Phys. Lett. , vol.30 , pp. 123
    • Ryckaert, A.1
  • 25
    • 0000771635 scopus 로고
    • An optimized united atom model for simulations of polymethylene melts
    • Paul, W., Yoon, D.Y. and Smith, G.D. (1995) "An optimized united atom model for simulations of polymethylene melts", J. Chem. Phys. 103, 1702.
    • (1995) J. Chem. Phys. , vol.103 , pp. 1702
    • Paul, W.1    Yoon, D.Y.2    Smith, G.D.3
  • 26
    • 0000851919 scopus 로고    scopus 로고
    • Gibbs ensemble simulations of vapour-liquid phase equilibria of cyclic alkanes
    • Neubauer, B., Boutin, A., Tavitian, B. and Fuchs, A.H. (1999) "Gibbs ensemble simulations of vapour-liquid phase equilibria of cyclic alkanes", Mol. Phys. 97, 769.
    • (1999) Mol. Phys. , vol.97 , pp. 769
    • Neubauer, B.1    Boutin, A.2    Tavitian, B.3    Fuchs, A.H.4
  • 27
    • 36549097979 scopus 로고
    • Molecular dynamics calculation of the equation of state of alkanes
    • Toxvaerd, S. (1990) "Molecular dynamics calculation of the equation of state of alkanes", J. Chem. Phys. 93, 4290.
    • (1990) J. Chem. Phys. , vol.93 , pp. 4290
    • Toxvaerd, S.1
  • 28
    • 0000432930 scopus 로고    scopus 로고
    • Equation of state of alkanes. 2
    • Toxvaerd, S. (1997) "Equation of state of alkanes. 2", J. Chem. Phys. 107, 5197.
    • (1997) J. Chem. Phys. , vol.107 , pp. 5197
    • Toxvaerd, S.1
  • 30
    • 0011745370 scopus 로고
    • Molecular-dynamics simulation of a bilayer-membrane
    • Van der Ploeg, P. and Berendsen, H.J.C. (1982) "Molecular-dynamics simulation of a bilayer-membrane", J. Chem. Phys. 76, 3271.
    • (1982) J. Chem. Phys. , vol.76 , pp. 3271
    • Van Der Ploeg, P.1    Berendsen, H.J.C.2
  • 32
    • 3843070324 scopus 로고
    • Fluid phase equilibria using molecular dynamics: The surface tension of chlorine and hexane
    • Alejandre, J., Tildesley, D.J. and Chapela, G.A. (1995) "Fluid phase equilibria using molecular dynamics: the surface tension of chlorine and hexane", Mol. Phys. 85, 651.
    • (1995) Mol. Phys. , vol.85 , pp. 651
    • Alejandre, J.1    Tildesley, D.J.2    Chapela, G.A.3
  • 33
    • 33746361933 scopus 로고    scopus 로고
    • Supple, S., Quirke, N. (Work in progress)
    • Supple, S., Quirke, N. (Work in progress).
  • 34
    • 0000913995 scopus 로고
    • Pressure-temperature-liquid density relations of pure hydrocarbons
    • Francis, A.W. (1957) "Pressure-Temperature-Liquid Density Relations of Pure Hydrocarbons", Ind. Eng. Chem. 49, 1779.
    • (1957) Ind. Eng. Chem. , vol.49 , pp. 1779
    • Francis, A.W.1
  • 35


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.