Local segmental dynamics of cis-1,4-polybutadiene, polypropylene and polyethylene terephthalate via molecular dynamics simulations

References

• Zhu , W. , Gisser , D.J. and Ediger , M.D. 1994 . Carbon-13 NMR measurements of polybutadiene local dynamics in dilute solution: Further evidence for non-Kramers' behavior . J. Polym. Sci. Pol. Phys. , 32 : 2251 – 2262 .
   Google Scholar
• Rouse , P. 1953 . A theory of the linear viscoelastic properties of dilute solutions of coiling polymers . J. Chem. Phys. , 21 : 1272 – 1280 .
   Web of Science ®Google Scholar
• Mondello , M. , Grest , G.S. , Webb , E.B. III and Peczak , P. 1998 . Dynamics of n-alkanes: Comparison to the Rouse model . J. Chem. Phys. , 109 : 798 – 805 .
   Web of Science ®Google Scholar
• Paul , W. , Smith , G.D. , Yoon , D.Y. , Farago , B. , Rathgeber , S. , Zirkel , A. , Willner , L. and Richter , D. 1998 . Chain motion in an unentangled polyethylene melt: A critical test of the Rouse model by molecular dynamics simulations and neutron spin echo spectroscopy . Phys. Rev. Lett. , 80 : 2346 – 2349 .
   Web of Science ®Google Scholar
• Steinhauser , M.O. , Schneider , J. and Blumen , A. 2009 . Simulating dynamic crossover behaviour of semiflexible linear polymers in solution and in the melt . J. Chem. Phys. , 130 : 164902
   PubMed Web of Science ®Google Scholar
• Bernabei , M. , Moreno , A.J. , Zaccarelli , E. , Sciortino , F. and Colmenero , J. 2011 . Chain dynamics in nonentangled polymer melts: A first-principle approach for the role of intramolecular barriers . Soft Matter , 7 : 1364 – 1368 .
   Google Scholar
• Karatasos , K. and Adolf , D.B. 2000 . Slow modes in local polymer dynamics . J. Chem. Phys. , 112 : 8225 – 8228 .
   Google Scholar
• Provencher , S.W. 1982 . A constrained regularization method for inverting data represented by linear algebraic or integral equations . Comput. Phys. Commun. , 27 : 213 – 227 .
   Web of Science ®Google Scholar
• Provencher , S.W. 1982 . CONTIN – A general-purpose constrained regularization program for inverting noisy linear algebraic and integral equations . Comput. Phys. Commun. , 27 : 229 – 242 .
   Web of Science ®Google Scholar
• Hotston , S.D. , Adolf , D.B. and Karatasos , K. 2001 . An investigation into the local segmental dynamics of polyethylene: An isothermal/isobaric molecular dynamics study . J. Chem. Phys. , 115 : 2359 – 2368 .
   Web of Science ®Google Scholar
• Karatasos , K. and Ryckaert , J.P. 2001 . Local dynamics of polyisobutylene revisited . Macromolecules , 34 : 7232 – 7235 .
   Google Scholar
• Qiu , X.H. and Ediger , M.D. 2000 . Local and global dynamics of unentangled polyethylene melts by 13C NMR . Macromolecules , 33 : 490 – 498 .
   Web of Science ®Google Scholar
• Takeuchi , H. and Roe , R. 1991 . Molecular dynamics simulation of local chain motion in bulk amorphous polymers. I. Dynamics above the glass transition . J. Chem. Phys. , 94 : 7446 – 7457 .
   Web of Science ®Google Scholar
• Doi , M. and Edwards , S.F. 1986 . The Theory of Polymer Dynamics , 188 – 197 . Oxford : Oxford University Press .
   Google Scholar
• Hedenqvist , M.S. , Bharadwaj , R. and Boyd , R.H. 1998 . Molecular dynamics simulation of amorphous polyethylene terephthalate . Macromolecules , 31 : 1556 – 1564 .
   Web of Science ®Google Scholar
• Refson , K. 2000 . Moldy: A portable molecular dynamics simulation program for serial and parallel computers . Comput. Phys. Commun. , 126 : 310 – 329 .
   Web of Science ®Google Scholar
• Fetters , L.J. , Lohse , D.J. and Colby , R.H. 2007 . “ Chain dimensions and entanglement spacings ” . In Physical Properties of Polymers Handbook , Edited by: Mark , J.E. 447 – 454 . New York : Springer .
   Google Scholar
• Smith , G.D. and Paul , W. 1998 . United atom force field for molecular dynamics simulations of 1,4-polybutadiene based on quantum chemistry calculations on model molecules . J. Phys. Chem. A , 102 : 1200 – 1208 .
   Web of Science ®Google Scholar
• Martin , M.G. and Siepmann , J.I. 1999 . Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes . J. Phys. Chem. B , 103 : 4508 – 4517 .
   Web of Science ®Google Scholar
• Toxvaerd , S. 1990 . Molecular dynamics calculation of the equation of state of alkanes . J. Chem. Phys. , 93 : 4290 – 4295 .
   Web of Science ®Google Scholar
• Whitley , D.M. and Adolf , D.B. 2011 . Barrier properties of polyethylene terephthalate, atactic polypropylene, and cis-1,4-polybutadiene via molecular dynamics simulation . Soft Matter , 7 : 2981 – 2988 .
   Google Scholar
• Smith , W. and Todorov , I.T. 2006 . A short description of DL_POLY . Mol. Simul. , 32 : 935 – 943 .
   Web of Science ®Google Scholar
• Smith , W. , Young , C.W. and Rodger , P.M. 2002 . DL_POLY: Application to molecular simulation . Mol. Simul. , 28 : 385 – 471 .
   Web of Science ®Google Scholar
• Kholodovych , V. and Welsh , W.J. 2007 . “ Thermal-oxidative stability and degradation of polymers ” . In Physical Properties of Polymers Handbook , Edited by: Mark , J.E. 927 – 938 . New York : Springer .
   Google Scholar