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Volumn 35, Issue 3, 2009, Pages 241-247

Molecular dynamics simulation study of probe diffusion in liquid n-alkanes

Author keywords

Diffusion; Friction; MD simulation; N alkanes; Probe molecules

Indexed keywords

DIFFUSION; FRICTION; LIQUIDS; MOLECULAR DYNAMICS; MOLECULES; PROBES; TRIBOLOGY;

EID: 61449165983     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802378944     Document Type: Article
Times cited : (9)

References (29)
  • 1
    • 0034300567 scopus 로고    scopus 로고
    • Diffusion of small probe molecule in oligomers
    • H.S. Park, T. Chang, and S.H. Lee, Diffusion of small probe molecule in oligomers, J. Chem. Phys. 113 (2000), pp. 5502-5510.
    • (2000) J. Chem. Phys , vol.113 , pp. 5502-5510
    • Park, H.S.1    Chang, T.2    Lee, S.H.3
  • 2
    • 0001377840 scopus 로고    scopus 로고
    • A non-equilibrium molecular simulation method for calculating tracer diffusion coefficients of small solutes in n-alkane liquids and polymers
    • N.F.A. van der Vegt, W.J. Briels, M. Wessling, and H. Strathmann, A non-equilibrium molecular simulation method for calculating tracer diffusion coefficients of small solutes in n-alkane liquids and polymers, J. Chem. Phys. 108 (1998), pp. 9558-9565.
    • (1998) J. Chem. Phys , vol.108 , pp. 9558-9565
    • van der Vegt, N.F.A.1    Briels, W.J.2    Wessling, M.3    Strathmann, H.4
  • 3
    • 0007774563 scopus 로고
    • Self-diffusion in binary liquid solution of n-paraffins and hexaftuorobenzene
    • E.D. von Meerwall and R.D. Ferguson, Self-diffusion in binary liquid solution of n-paraffins and hexaftuorobenzene, J. Chem. Phys. 72 (1980), pp. 2861-2865.
    • (1980) J. Chem. Phys , vol.72 , pp. 2861-2865
    • von Meerwall, E.D.1    Ferguson, R.D.2
  • 5
    • 0027543676 scopus 로고
    • Comparison of various measurements of microscopic friction in polymer solutions
    • D.J. Gisser, B.S. Johnson, M.D. Ediger, and E.D. von Meerwall, Comparison of various measurements of microscopic friction in polymer solutions, Macromolecules 26 (1993), pp. 512-519.
    • (1993) Macromolecules , vol.26 , pp. 512-519
    • Gisser, D.J.1    Johnson, B.S.2    Ediger, M.D.3    von Meerwall, E.D.4
  • 6
    • 0001614638 scopus 로고
    • Self-diffusion in solutions of polystyrene in tetrahydrofuran: Comparison of concentration dependences of the diffusion coefficients of polymer, solvent, and a ternary probe component
    • E.D. von Meerwall, E.J. Amis, and J.D. Ferry, Self-diffusion in solutions of polystyrene in tetrahydrofuran: Comparison of concentration dependences of the diffusion coefficients of polymer, solvent, and a ternary probe component, Macromolecules 18 (1985), pp. 260-266.
    • (1985) Macromolecules , vol.18 , pp. 260-266
    • von Meerwall, E.D.1    Amis, E.J.2    Ferry, J.D.3
  • 7
    • 0023999990 scopus 로고
    • Probe molecule diffusion in polymer solutions
    • M.R. Landry, Q. Gu, and H. Yu, Probe molecule diffusion in polymer solutions, Macromolecules 21 (1988), pp. 1158-1165.
    • (1988) Macromolecules , vol.21 , pp. 1158-1165
    • Landry, M.R.1    Gu, Q.2    Yu, H.3
  • 8
    • 0001209393 scopus 로고
    • Review of relation between diffusivity and solvent viscosity in dilute liquid solutions
    • W. Hayduck and S.C. Cheng. Review of relation between diffusivity and solvent viscosity in dilute liquid solutions, Chem. Eng. Sci. 26 (1971), pp. 635-646.
    • (1971) Chem. Eng. Sci , vol.26 , pp. 635-646
    • Hayduck, W.1    Cheng, S.C.2
  • 9
    • 0027664554 scopus 로고
    • Simulating the critical behaviour of complex fluids
    • J.I. Siepmann, S. Karaborni, and B. Smit, Simulating the critical behaviour of complex fluids, Nature (London) 365 (1993), pp. 330-332.
    • (1993) Nature (London) , vol.365 , pp. 330-332
    • Siepmann, J.I.1    Karaborni, S.2    Smit, B.3
  • 10
    • 0000921686 scopus 로고
    • Computer simulation of vapor-liquid phase equilibria of n-alkanes
    • B. Smit, S. Karaborni, and J.I. Siepmann, Computer simulation of vapor-liquid phase equilibria of n-alkanes, J. Chem. Phys. 102 (1995), pp. 2126-2140.
    • (1995) J. Chem. Phys , vol.102 , pp. 2126-2140
    • Smit, B.1    Karaborni, S.2    Siepmann, J.I.3
  • 11
    • 36449003249 scopus 로고
    • Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm
    • C.J. Mundy, J.J. Siepmann, and M.L. Klein, Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm, J. Chem. Phys. 102 (1995), p. 3376-3380.
    • (1995) J. Chem. Phys , vol.102 , pp. 3376-3380
    • Mundy, C.J.1    Siepmann, J.J.2    Klein, M.L.3
  • 12
    • 0001390171 scopus 로고    scopus 로고
    • Multiple time step non-equilibrium molecular dynamics simulation of the rheological properties of liquid n-decane
    • S.T. Cui, P.T. Cummings, and H.D. Cochran, Multiple time step non-equilibrium molecular dynamics simulation of the rheological properties of liquid n-decane, J. Chem. Phys. 104 (1996), pp. 255-262.
    • (1996) J. Chem. Phys , vol.104 , pp. 255-262
    • Cui, S.T.1    Cummings, P.T.2    Cochran, H.D.3
  • 13
    • 0000112791 scopus 로고    scopus 로고
    • Molecular dynamic simulations of the rheology of normal decane, hexadecane, and tetracosane
    • S.T. Cui, S.A. Gupta, P.T. Cummings, and H.D. Cochran, Molecular dynamic simulations of the rheology of normal decane, hexadecane, and tetracosane, J. Chem. Phys. 105 (1996), pp. 1214-1220.
    • (1996) J. Chem. Phys , vol.105 , pp. 1214-1220
    • Cui, S.T.1    Gupta, S.A.2    Cummings, P.T.3    Cochran, H.D.4
  • 14
    • 48749148224 scopus 로고
    • RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
    • H. Andersen, RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations, J. Comput. Phys. 52 (1984), pp. 24-34.
    • (1984) J. Comput. Phys , vol.52 , pp. 24-34
    • Andersen, H.1
  • 15
    • 0021515659 scopus 로고
    • Optimized intermolecular potential functions for liquid hydrocarbons
    • W.L. Jorgensen, J.D. Madura, and C.J. Swenson, Optimized intermolecular potential functions for liquid hydrocarbons, J. Am. Chem. Soc. 106 (1984), pp. 6638-6646.
    • (1984) J. Am. Chem. Soc , vol.106 , pp. 6638-6646
    • Jorgensen, W.L.1    Madura, J.D.2    Swenson, C.J.3
  • 17
    • 0001412505 scopus 로고
    • Non-equilibrium molecular dynamics via Gauss's principle of least constraint
    • D.J. Evans, W.G. Hoover, B.H. Failor, B. Moran, and A.J.C. Ladd, Non-equilibrium molecular dynamics via Gauss's principle of least constraint, Phys. Rev. A28 (1983), pp. 1016-1021.
    • (1983) Phys. Rev , vol.A28 , pp. 1016-1021
    • Evans, D.J.1    Hoover, W.G.2    Failor, B.H.3    Moran, B.4    Ladd, A.J.C.5
  • 18
    • 0002680189 scopus 로고
    • Non-equilibrium molecular dynamics simulation of dense fluid methane
    • A.J.D. Simmons and P.T. Cummings, Non-equilibrium molecular dynamics simulation of dense fluid methane, Chem. Phys. Lett. 129 (1986), pp. 92-98.
    • (1986) Chem. Phys. Lett , vol.129 , pp. 92-98
    • Simmons, A.J.D.1    Cummings, P.T.2
  • 19
    • 33645063164 scopus 로고
    • The statistical mechanical theory of transport processes. I. General theory
    • J. Kirkwood, The statistical mechanical theory of transport processes. I. General theory, J. Chem. Phys. 14 (1946), pp. 180-201.
    • (1946) J. Chem. Phys , vol.14 , pp. 180-201
    • Kirkwood, J.1
  • 20
    • 0000282776 scopus 로고
    • Dynamics of ion pair interconversion in a polar solvent
    • G. Ciccotti, M. Ferrario, J.T. Hynes, and R. Kapral, Dynamics of ion pair interconversion in a polar solvent, J. Chem. Phys. 93 (1990), pp. 7137-7147.
    • (1990) J. Chem. Phys , vol.93 , pp. 7137-7147
    • Ciccotti, G.1    Ferrario, M.2    Hynes, J.T.3    Kapral, R.4
  • 21
    • 33847327575 scopus 로고
    • The fluctuation-dissipation theorem
    • R. Kubo, The fluctuation-dissipation theorem, Rep. Prog. Phys. 29 (1966), pp. 255-284.
    • (1966) Rep. Prog. Phys , vol.29 , pp. 255-284
    • Kubo, R.1
  • 23
    • 61449140461 scopus 로고    scopus 로고
    • A.N. Lagar'kov and V.H. Sergeev, Molecular dynamics method in statistical mechanics, Usp. Fiz. Nauk. 125 (1978), p. 409, [Sov. Phys. Usp., 21 (1978), p. 566].
    • A.N. Lagar'kov and V.H. Sergeev, Molecular dynamics method in statistical mechanics, Usp. Fiz. Nauk. 125 (1978), p. 409, [Sov. Phys. Usp., 21 (1978), p. 566].
  • 24
    • 0000270337 scopus 로고    scopus 로고
    • Diffusion of liquid n-alkanes: Free-volume and density effects
    • E. von Meerwall, S. Beckman, J. Jang, and W.L. Mattice, Diffusion of liquid n-alkanes: Free-volume and density effects, J. Chem. Phys. 108 (1998), pp. 4299-4304.
    • (1998) J. Chem. Phys , vol.108 , pp. 4299-4304
    • von Meerwall, E.1    Beckman, S.2    Jang, J.3    Mattice, W.L.4
  • 25
    • 0015679583 scopus 로고
    • Self-diffusion and viscosity of some liquids as a function of temperature
    • H. Ertl and F.A.L. Dullien, Self-diffusion and viscosity of some liquids as a function of temperature, AIChE J. 19 (1973), pp. 1215-1223.
    • (1973) AIChE J , vol.19 , pp. 1215-1223
    • Ertl, H.1    Dullien, F.A.L.2
  • 26
    • 0020496946 scopus 로고
    • Self diffusion in melts of polystyrene and polyethylene measured by pulsed field gradient NMR
    • G. Fleisher, Self diffusion in melts of polystyrene and polyethylene measured by pulsed field gradient NMR, Polym. Bull. (Berlin) 9 (1983), pp. 152-158.
    • (1983) Polym. Bull. (Berlin) , vol.9 , pp. 152-158
    • Fleisher, G.1
  • 27
    • 0001438403 scopus 로고
    • Trace diffusion in polyatomic liquids
    • D.F. Evans, T. Tominaga, and H.T. Davis, Trace diffusion in polyatomic liquids, J. Chem. Phys. 74 (1981), pp. 1298-1305.
    • (1981) J. Chem. Phys , vol.74 , pp. 1298-1305
    • Evans, D.F.1    Tominaga, T.2    Davis, H.T.3
  • 28
    • 0000828132 scopus 로고
    • Trace diffusion in polyatomic liquids. II
    • S.-H. Chen, H.T. Davis, and D.F. Evans, Trace diffusion in polyatomic liquids. II, J. Chem. Phys. 77 (1982), pp. 2540-2544.
    • (1982) J. Chem. Phys , vol.77 , pp. 2540-2544
    • Chen, S.-H.1    Davis, H.T.2    Evans, D.F.3
  • 29
    • 36549096629 scopus 로고
    • Microscopic frictional forces on molecular motion in liquids: Picoseconds rational diffusion in alkanes and alcoholsv
    • D. Ben-Amotz and T.W. Scott, Microscopic frictional forces on molecular motion in liquids: Picoseconds rational diffusion in alkanes and alcoholsv, J. Chem. Phys. 87 (1987), pp. 3739-3748.
    • (1987) J. Chem. Phys , vol.87 , pp. 3739-3748
    • Ben-Amotz, D.1    Scott, T.W.2


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