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Original Articles

Comparison of perfluoropolyethers and n-alkanes under shear via nonequilibrium molecular dynamics simulation

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Pages 231-242 | Received 11 Dec 2007, Accepted 13 Feb 2008, Published online: 28 May 2008

References

  • Helmick , L.S. 1997 . The effect of humidity on the wear behavior of bearing steels with RfO(n-C3F6O)xRf perfluoropolyalkylether fluids and formulations . Trib. Trans. , 40 : 393
  • Bell , G.A. , Howell , J. and Del Pesco , T.W. 1999 . “ Perfluoroalkylpolyethers ” . In Synthetic Lubricants and High-Performance Functional Fluids , Edited by: Rudnick , L.R. and Shubkin , R.L. 215 New York : Marcel Dekker, Inc. .
  • Li , H.-C. 2002 . Development of a force field for molecular simulation of the phase equilibria of perfluoro-methyl-propyl ether . Mol. Phys. , 100 : 265
  • Sadeghi , F. , Trope , E.J. and Schnell , T.J. 1996 . Performance characteristics of perfluoroalkylpolyether synthetic lubricants . Trib. Trans. , 39 : 849
  • Snyder , C.E. Jr. , Gschwender , L.J. and Scott , O.L. 1995 . Characterization of model perfluoropolyalkylethers by miniaturized thermal oxidative thechniques-part II: pressure differential scanning calorimetry . Trib. Trans. , 38 : 733
  • Gschwender , L.J. 1998 . The effect of additives on the wear behavior of bearing steels with RfO(CF2O)x(CF2CF2O)y(CF2CF2CF2O)zRf perfluoropolyalkylether fluids . Trib. Trans. , 41 : 78
  • Mriziq , K.S. , Dadmun , M.D. and Cochran , H.D. 2007 . Rheology and birefringence of Fomblin YR at very high shear rates . Rheol. Acta , 46 : 839
  • Guo , Q. 2003 . Surface morphology and molecular conformation for ultrathin lubricant films with functional end groups . J. Appl. Phys. , 93 : 8707
  • Tanaka , Y. 1989 . Density and viscosity of linear perfluoropolyethers under high-pressures . Int. J. Thermophysics , 10 : 857
  • Kono , R.N. 2001 . Rheology of perfluoropolyether lubricants . IEEE Trans. Magn. , 37 : 1827
  • Koike , A. 1999 . Molecular dynamics study of tribological behavior of confined branched and linear perfluoropolyethers . J. Phys. Chem. B , 103 : 4578
  • Guo , Q. 2006 . Molecular rheology of perfluoropolyether lubricant via nonequilibrium molecular dynamics simulation . J. Appl. Phys. , 99 : 08N105
  • Guo , Q. 2004 . Transport properties of nanoscale lubricant films . IEEE Trans. Magn. , 40 : 3177
  • Mriziq , K.S. 2004 . High-shear rate optical rheometer . Rev. Sci. Instrum. , 75 : 2171
  • Jhon , M.S. 2004 . “ Physicochemical properties of nanostructrured perfluoropolyether films ” . In Advances in Chemical Physics , Edited by: Rice , S.A. Vol. 129 , 1 John Wiley and Sons, Inc. .
  • Li , X. , Hu , Y.-Z. and Wang , H. 2005 . A molecular dynamics study of lubricant perfluoropolyther in hard disk driver . Acta Phys. Sinica , 54 : 3787
  • H.-C. Li, Molecular modeling of perfluoro compounds, Ph.D. diss., University of Tennessee, Knoxville, 2001.
  • Li , H.-C. 2003 . On the development of a general force field for the molecular simulation of perfuoropolyethers . Mol. Phys. , 101 : 2157
  • Kamei , D. 2003 . Computational chemistry study on the dynamics of lubricant molecules under shear conditions . Tribol. Int. , 36 : 297
  • Senapati , S. and Berkowitz , M.L. 2003 . Molecular dynamics simulation studies of polyether and perfluoropolyether surfactant based reverse micelles in supercritical carbon dioxide . J. Phys. Chem. B , 107 : 12906
  • Jiang , B. , Keffer , D.J. and Edwards , B.J. 2006 . Estimation and analysis of the rheological properties of a perfluoropolyether through molecular dynamics simulation . J. Fluorine Chem. , 127 : 787
  • Jiang , B. 2007 . Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment . Mol. Simul. , 33 : 871
  • McCabe , C. 2003 . Transport properties of perfluoroalkane using molecular dynamics simulation: comparison of united- and explicit-atom models . Ind. Eng. Chem. Res. , : 42
  • Rappe , A.K. 1992 . UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations . J. Am. Chem. Soc. , 114 : 10024
  • Baig , C. 2006 . A comparison of simple rheological models and simulation data of n-hexadecane under shear and elongational flows . J. Rheol. , 50 : 625
  • Baig , C. , Edwards , B.J. , Keffer , D.J. , Cochran , H.D. and Harmandaris , V.A. 2006 . Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations . J. Chem. Phys. , 124 : 084902
  • Baig , C. , Edwards , B.J. , Keffer , D.J. and Cochran , H.D. 2005 . Rheological and structural studies of liquid decane, hexadecane, and tetrasosane under planar elongational flow using nonequilibrium molecular dynamics simulations . J. Chem. Phys. , 122 : 184906
  • Cui , S.T. , Cummings , P.T. and Cochran , H.D. 1996 . Multiple time step nonequilibrium molecular dynamics simulation of the rheological properties of liquid n-decane . J. Chem. Phys. , 104 : 255
  • Cui , S.T. , Gupta , S.A. and Cummings , P.T. 1996 . Molecular dynamics simulations of the rheology of normal decane, hexadecane, and tetracosane . J. Chem. Phys. , 105 : 1214
  • Moore , J.D. 2000 . A molecular dynamics study of a short-chain polythylene melt. I. Steady-state shear . J. Non-Newtonian Fluid Mech. , 93 : 83
  • Moore , J.D. , Cui , S.T. , Cochran , H.D. and Cummings , P.T. 2000 . A molecular dynamics study of a short-chain polythylene melt. II. Transient response . J. Non-Newtonian Fluid Mech. , 93 : 101
  • Kim , J.M. , Keffer , D.J. , Kröger , M. and Edwards , B.J. 2007 . Rheological and entanglement characteristics of linear chain polyethylene liquids in planar couette and planar elongational flows . J. Rheol. , in press
  • Baig , C. , Edwards , B.J. and Keffer , D.J. 2007 . A molecular dynamics study of the stress-optical behavior of a linear short-chain polyethylene melt under shear . Rheol. Acta , 46 : 1171
  • C. Baig, Studies in rheology: molecular simulation and theory, Ph.D. diss., University of Tennessee, Knoxville, August, 2005.
  • Kim , J.M. , Keffer , D.J. , Edwards , B.J. and Baig , C. 2007 . Visualization of conformational changes of linear alkanes and short polyethylenes under shear and elongational flows . J. Mol. Graph. Mod. , doi: 10.1016/j.jmgm.2007.09.001
  • Adcock , J.L. and Cherry , M.L. 1985 . Aerosol direct fluorination: direct synthesis of perfluorinated glyme ethers . J. Fluorine Chem. , 30 : 343
  • Cherry , M.L. 1987 . Aerosol direct fluorination: a developing synthesis technology and an entry level mechanistic tool. A short review . Ind. Eng. Chem. Res. , 26 : 208
  • Adcock , J.L. , Horita , K. and Renk , E.B. 1981 . Low-temperature fluorination of aerosol suspensions of hydrocarbons utilizing elemental fluorine . J. Am. Chem. Soc. , 103 : 6937
  • Hoover , W.G. 1985 . Canonical dynamics: equilibrium phase-space distributions . Phys. Rev. A , 31 : 1695
  • Nosé , S. 1984 . A unified formulation of the constant temperature molecular dynamics methods . J. Chem. Phys. , 81 : 511
  • Tuckerman , M. , Berne , B.J. and Martyna , G.J. 1992 . Reversible multiple time scale molecular dynamics . J. Chem. Phys. , 97 : 1990
  • Travis , K.P. and Evans , D.J. 1996 . On the rheology of n-eicosane . Mol. Simul. , 17 : 157
  • Delhommelle , J. and Evans , D.J. 2002 . Correspondence between configurational temperature and molecular kinetic temperature thermostats . J. Chem. Phys. , 117 : 6016
  • Evans , D.J. and Morris , G.P. 1990 . Statistical Mechanics of Nonequilibrium Liquids , New York : Academic Press .
  • Lees , A.W. and Edwards , S.F. 1972 . Computer study of transport processes under extreme conditions . J. Phys. C Solid , 5 : 1921
  • de Gennes , P. 1979 . Scaling Concepts in Polymer Physics , 241 Ithaca, NY : Cornell University .
  • Bird , R.B. , Armstrong , R.C. and Hassager , O. 1987 . “ Dynamics of polymeric liquids ” . In Fluid Dynamics , Vol. 1 , New York : John Wiley & Sons, Inc. .
  • Bird , R.B. 1987 . “ Dynamics of polymeric liquids ” . In Kinetic Theory , Vol. 2 , New York : John Wiley and Sons, Inc. .
  • Doi , M. 1996 . Introduction to Polymer Physics , New York : Oxford University Press .
  • Ionescu , T.C. 2006 . Structure formation under steady-state isothermal planar elongational flow of n-eicosane: a comparison between simulation and experiment . Phys. Rev. Lett. , 96 : 037802
  • Jorgensen , W.L. , Madura , J.D. and Swenson , C.J. 1984 . Optimized intermolecular potential functions for liquid hydrocarbons . J. Am. Chem. Soc. , 106 : 6638

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