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Original Articles

Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes

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Pages 42-80 | Received 04 Jan 2010, Accepted 09 Sep 2010, Published online: 07 Dec 2011

REFERENCES

  • Allen , M.P. and Tildesley , D.J. 1989 . Computer Simulation of Liquids , New York : Oxford University Press .
  • Nijmeijer , M.J.P. , Bakker , A.F. , Bruin , C. and Sikkenk , J.H. 1988 . A molecular dynamics simulation of the Lennard-Jones liquid--vapor interface . J. Chem. Phys. , 89 : 3789 – 3792 .
  • Müller-Plathe , F. 1997 . A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity . J. Chem. Phys. , 106 : 6082 – 6085 .
  • Algaer , E.A. , Alaghemandi , M. , Böhm , M.C. and Müller-Plathe , F. 2009 . Thermal conductivity of amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations . J. Phys. Chem. A , 113 : 11487 – 11494 .
  • Hummer , G. , Rasaiah , J.C. and Noworyta , J.P. 2001 . _Water conduction through the hydrophobic channel of a carbon nanotube . Nature , 414 : 188 – 190 .
  • Huxtable , S.T. , Cahill , D.G. , Shenogin , S. , Xue , L.P. , Ozisik , R. , Barone , P. , Usrey , M. , Strano , M.S. , Siddons , G. , Shim , M. and Keblinski , P. 2003 . Interfacial heat flow in carbon nanotube suspensions . Nature Mat. , 2 : 731 – 734 .
  • Henry , A. and Chen , G. 2008 . High thermal conductivity of single polyethylene chains using molecular dynamics simulations . Phys. Rev. Lett. , 101 : 235502
  • Lukes , J.R. and Zhong , H.L. 2007 . Thermal conductivity of individual single-wall carbon nanotubes . J. Heat Transfer , 129 : 705 – 716 .
  • Lussetti , E. , Terao , T. and Müller-Plathe , F. 2007 . Nonequilibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6. J. Phys. Chem . B , 111 : 11516 – 11523 .
  • Ni , B. , Watanabe , T. and Phillpot , S.R. 2009 . Thermal transport in polyethylene and at polyethylene-diamond interfaces investigated using molecular dynamics simulation . J. Phys.: Condens. Matter , : 21
  • Padgett , C.W. and Brenner , D.W. 2004 . Influence of chemisorption on the thermal conductivity of single-wall carbon nanotubes . Nano Lett. , 4 : 1051 – 1053 .
  • Rossinsky , E. and Müller-Plathe , F. 2009 . Anisotropy of the thermal conductivity in a crystalline polymer: reverse nonequilibrium molecular dynamics simulation of the delta phase of syndiotactic polystyrene . J. Chem. Phys. , 130 : 134905
  • Guevara-Carrion , G. , Nieto-Draghi , C. , Vrabec , J. and Hasse , H. 2008 . Prediction of transport properties by molecular simulation: methanol and ethanol and their mixture . J. Phys. Chem. B , 112 : 16664 – 11674 .
  • Nieto-Draghi , C. , Bonnaud , P. and Ungerer , P. 2007 . Anisotropic united atom model including the electrostatic interactions of methylbenzenes. II. Transport properties . J. Phys. Chem. C , 111 : 15942 – 15951 .
  • Stephenson , T.A. , Campbell , C.E. and Olson , G.B. 1992 . “ Systems design of advanced bearing steels ” . In Advanced Earth-to-Orbit Propulsion Technology , Edited by: Richmond , R.J. and Wu , S.T. 299 – 307 . NASA Conference Publication 3174 .
  • Choi , H.J. , Austin , R. , Allen , J.K. , McDowell , D.L. , Mistree , F. and Benson , D.J. 2005 . An approach for robust design of reactive power metal mixtures based on non-deterministic micro-scale shock simulation . J. Comput. Aided Mater. Des. , 12 : 57 – 85 .
  • McDowell , D. 2007 . Simulation-assisted materials design for the concurrent design of materials and products . JOM , 59 : 21 – 25 .
  • Olson , G.B. 1997 . Computational design of hierarchically structured materials . Science , 277 : 1237 – 1242 .
  • Li , B. , Wang , L. and Casati , G. 2004 . Thermal diode: rectification of heat flux . Phys. Rev. Lett. , 93 : 184301
  • Burrows , P.E. , Gu , G. , Bulovic , V. , Shen , Z. , Forrest , S.R. and Thompson , M.E. 1997 . Achieving full-color organic light-emitting devices for lightweight, flat-panel displays . IEEE Trans. Electron Devices , 44 : 1188 – 1203 .
  • Cha , H.J. , Hedrick , J. , DiPietro , R.A. , Blume , T. , Beyers , R. and Yoon , D.Y. 1996 . Structures and dielectric properties of thin polyimide films with nano-foam morphology . Appl. Phys. Lett. , 68 : 1930 – 1932 .
  • Che , J.W. , Cagin , T. , Deng , W.Q. and Goddard , W.A. 2000 . Thermal conductivity of diamond and related materials from molecular dynamics simulations . J. Chem. Phys. , 113 : 6888 – 6900 .
  • Evans , D.J. 1982 . Homogeneous Nemd algorithm for thermal-conductivity - application of non-canonical linear response theory . Phys. Lett. A , 91 : 457 – 460 .
  • Terao , T. and Müller-Plathe , F. 2005 . A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noise . J. Chem. Phys. , 122 : 081103
  • Dysthe , D.K. , Fuchs , A.H. and Rousseau , B. 1999 . Fluid transport properties by equilibrium molecular dynamics. I. Methodology at extreme fluid states . J. Chem. Phys. , 110 : 4047 – 4059 .
  • Galamba , N. , de Castro , C.A.N. and Ely , J.F. 2007 . Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides . J. Chem. Phys. , 126 : 204511 – 204510 .
  • Bi , K. , Chen , Y. , Yang , J. , Wang , Y. and Chen , M. 2006 . Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes . Phys. Lett. A , 350 : 150 – 153 .
  • Alaghemandi , M. , Algaer , E. , Böhm , M.C. and Müller-Plathe , F. 2009 . The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations . Nanotechnology , 20 : 115704
  • Chang , C.W. , Okawa , D. , Majumdar , A. and Zettl , A. 2006 . Solid-state thermal rectifier . Science , 314 : 1121 – 1124 .
  • Yang , N. , Zhang , G. and Li , B. 2008 . Carbon nanocone: A promising thermal rectifier . Appl. Phys. Lett. , 93 : 243111
  • Wu , G. and Li , B.W. 2007 . Thermal rectification in carbon nanotube intramolecular junctions: Molecular dynamics calculations . Phys. Rev. B , : 76
  • Müller-Plathe , F. and Reith , D. 1999 . Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients . Comput. Theor. Polym. Sci. , 9 : 203 – 209 .
  • Zhang , M.M. , Lussetti , E. , de Souza , L.E.S. and Müller-Plathe , F. 2005 . Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics . J. Phys. Chem. B , 109 : 15060 – 15067 .
  • Ikeshoji , T. and Hafskjold , B. 1994 . Nonequilibrium molecular-dynamics calculation of heat-conduction in liquid and through liquid-gas interface . Mol. Phys. , 81 : 251 – 261 .
  • Terao , T. , Lussetti , E. and Muller-Plathe , F. 2007 . Nonequilibrium molecular dynamics methods for computing the thermal conductivity: application to amorphous polymers . Phys. Rev. E , 75 : 057701
  • Müller-Plathe , F. 1993 . Yasp - a molecular simulation package . Comput. Phys. Commun. , 78 : 77 – 94 .
  • Tarmyshov , K.B. and Müller-Plathe , F. 2005 . Parallelizing a molecular dynamics algorithm on a multiprocessor workstation using Open MP . J. Chem. Inf. Model. , 45 : 1943 – 1952 .
  • Berendsen , H.J.C. , Postma , J.P.M. , Vangunsteren , W.F. , Dinola , A. and Haak , J.R. 1984 . Molecular-dynamics with coupling to an external bath . J. Chem. Phys. , 81 : 3684 – 3690 .
  • Witt , R. , Sturz , L. , Dolle , A. and Müller-Plathe , F. 2000 . Molecular dynamics of benzene in neat liquid and a solution containing polystyrene. C-13 nuclear magnetic relaxation and molecular dynamics simulation results . J. Phys. Chem. A , 104 : 5716 – 5725 .
  • Lide , D.R. 2001 . CRC Handbook of Chemistry and Physics , Boca Raton, Florida : CRC Press .
  • Milano , G. and Müller-Plathe , F. 2004 . Cyclohexane-benzene mixtures: Thermodynamics and structure from atomistic simulations . J. Phys. Chem. B , 108 : 7415 – 7423 .
  • Schmitz , H. , Faller , R. and Müller-Plathe , F. 1999 . Molecular mobility in cyclic hydrocarbons: A simulation study . J. Phys. Chem. B , 103 : 9731 – 9737 .
  • Faller , R. , Schmitz , H. , Biermann , O. and Müller-Plathe , F. 1999 . Automatic parameterization of force fields for liquids by simplex optimization . J. Comput. Chem. , 20 : 1009 – 1017 .
  • Berendsen , H.J.C. , Grigera , J.R. and Straatsma , T.P. 1987 . The missing term in effective pair potentials . J. Phys. Chem. , 91 : 6269 – 6271 .
  • Bedrov , D. and Smith , G.D. 2000 . Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method . J. Chem. Phys. , 113 : 8080 – 8084 .
  • van der Spoel, D., van Buuren, A.R., Apol, E., Meulenhoff, P.J., Thieleman, D.P., Sijbers, A.L.T.M., Hess, B., Feenstra, K.A., Lindahl, E., van Drunen, R., and Berendsen, H.J.C. (2005) Gromacs User Manual Version 4.0 www.gromacs.org (http://www.gromacs.org)
  • Watanabe , H. and Kato , H. 2004 . Thermal conductivity and thermal diffusivity of twenty-nine liquids: Alkenes, cyclic (alkanes, alkenes, alkadienes, aromatics), and deuterated hydrocarbons . J. Chem. Eng. Data , 49 : 809 – 825 .
  • Yaws , C.L. 1999 . Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, And Health Related Properties for Organic and Inorganic Chemicals , New York : McGraw-Hill .
  • Müller-Plathe , F. 1996 . Solvent dynamics in swollen polymers . Chem. Phys. Lett. , 252 : 419 – 424 .
  • Müller-Plathe , F. 1996 . Local structure and dynamics in solvent-swollen polymers . Macromolecules , 29 : 4782 – 4791 .
  • Crawford , R.J. 1998 . Plastics Engineering , Oxford, , United Kingdom : Butterworth-Heinemann .
  • dos Santos , W.N. and Gregorio , R. 2002 . Hot-wire parallel technique: A new method for simultaneous determination of thermal properties of polymers . J. Appl. Polym. Sci. , 85 : 1779 – 1786 .
  • Isa , I.A.A. and Jodeh , S.W. 2001 . Thermal properties of automotive polymers III - Thermal characteristics and flammability of fire retardant polymers . Mat. Res. Innovations , 4 : 135 – 143 .
  • Droval , G. , Feller , J.F. , Salagnac , P. and Glouannec , P. 2006 . Thermal conductivity enhancement of electrically insulating syndiotactic poly(styrene) matrix for diphasic conductive polymer composites . Polym. Adv. Technol. , 17 : 732 – 745 .
  • De Rosa , C. , Guerra , G. , Petraccone , V. and Corradini , P. 1991 . Crystal-structure of the alpha-form of syndiotactic polystyrene . Polym. J. , 23 : 1435 – 1442 .
  • Milano , G. , Guerra , G. and Müller-Plathe , F. 2002 . Anisotropic diffusion of small penetrants in the delta crystalline phase of syndiotactic polystyrene: A molecular dynamics simulation study . Chem. Mater. , 14 : 2977 – 2982 .
  • Algaer , E.A. , Alaghemandi , M. , Böhm , M.C. and Müller-Plathe , F. Anisotropy of the thermal conductivity of stretched amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations . J. Phys. Chem. B , 113 14596 – 14603 .
  • Brown, D. (2008) The GMQ User Manual Version 4. University of Savoie. http://www./mops.univsavoie.fr/brown/counter.php?File-gmq_man_V4.pdf (http://www./mops.univsavoie.fr/brown/counter.php?File-gmq_man_V4.pdf)
  • Höcker , H. , Blake , G.J. and Flory , P.J. 1971 . Equation-of-state parameters for polystyrene . J. Trans. Faraday Soc. , 67 : 2251 – 2257 .
  • Valavala , P.K. and Odegard , G.M. 2005 . Modeling techniques for determination of mechanical properties of polymer nanocomposites . Rev. Adv. Mater. Sci. , 9 : 34 – 44 .
  • Harris , J.G. and Yung , K.H. 1995 . Carbon Dioxides liquid-vapor coexistence curve and critical properties as predicted by a simple molecular-model . J. Phys. Chem. , 99 : 12021 – 12024 .
  • Carwille , L.C.K. and Hoge , H.J. 1966 . Thermal Conductivity of Polystyrene: Selected Values , Pioneering Research Division, U.S. Army Natick Laboratories: Natick, MA .
  • Pasquino , A.D. and Pilsworth , M.n. 1964 . Thermal Conductivity of polystyrene oriented + unoriented with measurements of glass-transition temperature . J. Polym. Sci. Pol. Lett. , 2 : 253 – 255 .
  • Vesovic , V. , Wakeham , W.A. , Olchowy , G.A. , Sengers , J.V. , Watson , J.T.R. and Millat , J. 1990 . The transport-properties of carbon-dioxide . J. Phys. Chem. Ref. Data , 19 : 763 – 808 .
  • Schelling , P.K. , Phillpot , S.R. and Keblinski , P. 2002 . Comparison of atomic-level simulation methods for computing thermal conductivity . Phys. Rev. B , 65 : 144306
  • Jund , P. and Jullien , R. 1999 . Molecular-dynamics calculation of the thermal 7conductivity of vitreous silica . Phys. Rev. B , 59 : 13707 – 13711 .
  • Brenner , D.W. , Shenderova , O.A. , Harrison , J.A. , Stuart , S.J. , Ni , B. and Sinnott , S.B. 2002 . A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons . J. Phys.: Condens. Matter , 14 : 783 – 802 .
  • Choy , C.L. , Wong , Y.W. , Yang , G.W. and Kanamoto , T. 1999 . Elastic modulus and thermal conductivity of ultradrawn polyethylene . J. Polym. Sci. , 37 : 3359 – 3367 .
  • Berber , S. , Kwon , Y.K. and Tomanek , D. 2000 . Unusually high thermal conductivity of carbon nanotubes . Phys. Rev. Lett. , 84 : 4613 – 4616 .
  • Osman , M.A. and Srivastava , D. 2001 . Temperature dependence of the thermal conductivity of single-wall carbon nanotubes . Nanotechnology , 12 : 21 – 24 .
  • Moreland , J.F. , Freund , J.B. and Chen , G. 2004 . The disparate thermal conductivity of carbon nanotubes and diamond nanowires studied by atomistic simulation . Microscale Thermophys. Eng. , 8 : 61 – 69 .
  • Maruyama , S. 2001 . A molecular dynamics simulation of heat conduction in finite length SWNTs . Physica B , 323 : 193 – 195 .
  • Ebbesen , T.W. , Lezec , H.J. , Hiura , H. , Bennett , J.W. , Ghaemi , H.F. and Thio , T. 1996 . Electrical conductivity of individual carbon nanotubes, Nature , 382 : 54 – 56 .
  • Hone , J. , Llaguno , M.C. , Nemes , N.M. , Johnson , A.T. , Fischer , J.E. , Walters , D.A. , Casavant , M.J. , Schmidt , J. and Smalley , R.E. 2000 . Electrical and thermal transport properties of magnetically aligned single walt carbon nanotube films . Appl. Phys. Lett. , 77 : 666 – 668 .
  • Yi , W. , Lu , L. , Zhang , D.L. , Pan , Z.W. and Xie , S.S. 1999 . Linear specific heat of carbon nanotubes . Phys. Rev. B , 59 : R9015 – R9018 .
  • Wang , J.A. and Wang , J.S. 2006 . Carbon nanotube thermal transport: Ballistic to diffusive . Appl. Phys. Lett. , 88 : 111909
  • Yang , N. , Li , N. , Wang , L. and Li , B. 2007 . Thermal rectification and negative differential thermal resistance in lattices with mass gradient . Phys. Rev. B , 76 : 020301
  • Srivastava , B.N. and Srivastava , R.C. 1959 . Thermal conductivity and Eucken correction for diatomic gases and binary gas mixtures . J. Chem. Phys. , 30 : 1200 – 1205 .
  • Nieto-Draghi , C. , de Bruin , T. , Perez-Pellitero , J. , Avalos , J.B. and Mackie , A.D. 2007 . Thermodynamic and transport properties of carbon dioxide from molecular simulation . J. Chem. Physics , 126 : 064509
  • Hu , M. , Shenogin , S. and Keblinski , P. 2007 . Molecular dynamics simulation of interfacial thermal conductance between silicon and amorphous polyethylene . Appl. Phys. Lett. , 91 : 241910
  • Orbach , R. 1992 . Vibrational transport in disordered-systems . Philos. Mag. B , 65 : 289 – 301 .
  • Allen , P.B. , Feldman , J.L. , Fabian , J. and Wooten , F. 1999 . Diffusons, locons and propagons: Character of atomic vibrations in amorphous Si . Philos. Mag. B , 79 : 1715 – 1731 .

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