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

REFERENCES

• Allen , M.P. and Tildesley , D.J. 1989 . Computer Simulation of Liquids , New York : Oxford University Press .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Müller-Plathe , F. 1997 . A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity . J. Chem. Phys. , 106 : 6082 – 6085 .
   Web of Science ®Google Scholar
• 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 .
   PubMedGoogle Scholar
• Hummer , G. , Rasaiah , J.C. and Noworyta , J.P. 2001 . _Water conduction through the hydrophobic channel of a carbon nanotube . Nature , 414 : 188 – 190 .
   PubMed Web of Science ®Google Scholar
• 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 .
   PubMed Web of Science ®Google Scholar
• Henry , A. and Chen , G. 2008 . High thermal conductivity of single polyethylene chains using molecular dynamics simulations . Phys. Rev. Lett. , 101 : 235502
   PubMed Web of Science ®Google Scholar
• Lukes , J.R. and Zhong , H.L. 2007 . Thermal conductivity of individual single-wall carbon nanotubes . J. Heat Transfer , 129 : 705 – 716 .
   Web of Science ®Google Scholar
• 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 .
   Google Scholar
• 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
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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
   PubMedGoogle Scholar
• 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 .
   PubMed Web of Science ®Google Scholar
• 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 .
   Google Scholar
• 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 .
   Google Scholar
• 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 .
   Google Scholar
• McDowell , D. 2007 . Simulation-assisted materials design for the concurrent design of materials and products . JOM , 59 : 21 – 25 .
   Google Scholar
• Olson , G.B. 1997 . Computational design of hierarchically structured materials . Science , 277 : 1237 – 1242 .
   Web of Science ®Google Scholar
• Li , B. , Wang , L. and Casati , G. 2004 . Thermal diode: rectification of heat flux . Phys. Rev. Lett. , 93 : 184301
   PubMed Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Evans , D.J. 1982 . Homogeneous Nemd algorithm for thermal-conductivity - application of non-canonical linear response theory . Phys. Lett. A , 91 : 457 – 460 .
   Web of Science ®Google Scholar
• Terao , T. and Müller-Plathe , F. 2005 . A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noise . J. Chem. Phys. , 122 : 081103
   PubMed Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   PubMed Web of Science ®Google Scholar
• 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 .
   Google Scholar
• 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
   PubMed Web of Science ®Google Scholar
• Chang , C.W. , Okawa , D. , Majumdar , A. and Zettl , A. 2006 . Solid-state thermal rectifier . Science , 314 : 1121 – 1124 .
   PubMed Web of Science ®Google Scholar
• Yang , N. , Zhang , G. and Li , B. 2008 . Carbon nanocone: A promising thermal rectifier . Appl. Phys. Lett. , 93 : 243111
   Web of Science ®Google Scholar
• Wu , G. and Li , B.W. 2007 . Thermal rectification in carbon nanotube intramolecular junctions: Molecular dynamics calculations . Phys. Rev. B , : 76
   Google Scholar
• 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 .
   Google Scholar
• 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 .
   PubMed Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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
   Google Scholar
• Müller-Plathe , F. 1993 . Yasp - a molecular simulation package . Comput. Phys. Commun. , 78 : 77 – 94 .
   Web of Science ®Google Scholar
• 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 .
   PubMed Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Lide , D.R. 2001 . CRC Handbook of Chemistry and Physics , Boca Raton, Florida : CRC Press .
   Google Scholar
• Milano , G. and Müller-Plathe , F. 2004 . Cyclohexane-benzene mixtures: Thermodynamics and structure from atomistic simulations . J. Phys. Chem. B , 108 : 7415 – 7423 .
   Web of Science ®Google Scholar
• Schmitz , H. , Faller , R. and Müller-Plathe , F. 1999 . Molecular mobility in cyclic hydrocarbons: A simulation study . J. Phys. Chem. B , 103 : 9731 – 9737 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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)
   Google Scholar
• 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 .
   Google Scholar
• 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 .
   Google Scholar
• Müller-Plathe , F. 1996 . Solvent dynamics in swollen polymers . Chem. Phys. Lett. , 252 : 419 – 424 .
   Google Scholar
• Müller-Plathe , F. 1996 . Local structure and dynamics in solvent-swollen polymers . Macromolecules , 29 : 4782 – 4791 .
   Google Scholar
• Crawford , R.J. 1998 . Plastics Engineering , Oxford, , United Kingdom : Butterworth-Heinemann .
   Google Scholar
• 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 .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Google Scholar
• 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 .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   PubMedGoogle Scholar
• 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)
   Google Scholar
• Höcker , H. , Blake , G.J. and Flory , P.J. 1971 . Equation-of-state parameters for polystyrene . J. Trans. Faraday Soc. , 67 : 2251 – 2257 .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Google Scholar
• 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 .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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
   Web of Science ®Google Scholar
• Jund , P. and Jullien , R. 1999 . Molecular-dynamics calculation of the thermal 7conductivity of vitreous silica . Phys. Rev. B , 59 : 13707 – 13711 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Google Scholar
• Berber , S. , Kwon , Y.K. and Tomanek , D. 2000 . Unusually high thermal conductivity of carbon nanotubes . Phys. Rev. Lett. , 84 : 4613 – 4616 .
   PubMed Web of Science ®Google Scholar
• Osman , M.A. and Srivastava , D. 2001 . Temperature dependence of the thermal conductivity of single-wall carbon nanotubes . Nanotechnology , 12 : 21 – 24 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Maruyama , S. 2001 . A molecular dynamics simulation of heat conduction in finite length SWNTs . Physica B , 323 : 193 – 195 .
   Google Scholar
• 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 .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Wang , J.A. and Wang , J.S. 2006 . Carbon nanotube thermal transport: Ballistic to diffusive . Appl. Phys. Lett. , 88 : 111909
   Web of Science ®Google Scholar
• 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
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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
   PubMed Web of Science ®Google Scholar
• 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
   Google Scholar
• Orbach , R. 1992 . Vibrational transport in disordered-systems . Philos. Mag. B , 65 : 289 – 301 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar