Conformational transition characterization of glass transition behavior of polymers

[1]  H. Eyring.  The Activated Complex in Chemical Reactions , 1935 .

[2]  G. Adam,et al.  On the Temperature Dependence of Cooperative Relaxation Properties in Glass‐Forming Liquids , 1965 .

[3]  Y. Ishida,et al.  Estimation of amorphous specific volume of poly(vinylidene fluoride) as a function of temperature , 1973 .

[4]  G. J. Welch.  Solution properties and unperturbed dimensions of poly(vinylidene fluoride) , 1974 .

[5]  Jean-Paul Ryckaert,et al.  Molecular dynamics of liquid alkanes , 1978 .

[6]  David Chandler,et al.  Statistical mechanics of isomerization dynamics in liquids and the transition state approximation , 1978 .

[7]  E. Helfand,et al.  Brownian Dynamics Study of Polymer Conformational Transitions , 1979 .

[8]  M. Parrinello,et al.  Polymorphic transitions in single crystals: A new molecular dynamics method , 1981 .

[9]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[10]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[11]  J. Clarke,et al.  A direct method of studying reaction rates by equilibrium molecular dynamics: Application to the kinetics of isomerization in liquid n‐butane , 1990 .

[12]  Bobby G. Sumpter,et al.  Computer experiments on the internal dynamics of crystalline polyethylene: Mechanistic details of conformational disorder , 1990 .

[13]  B. Brooks,et al.  Temperature dependence of dynamics of hydrated myoglobin. Comparison of force field calculations with neutron scattering data. , 1990, Journal of molecular biology.

[14]  I. Bahar,et al.  Molecular dynamics analysis of transitions between rotational isomers in polymethylene , 1991 .

[15]  W. Gotze,et al.  Relaxation processes in supercooled liquids , 1992 .

[16]  T. Darden,et al.  Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .

[17]  Yong Jin,et al.  Conformational dynamics in bulk polyethylene: A molecular dynamics simulation study , 1994 .

[18]  Eung-Gun Kim,et al.  Local chain dynamics of bulk amorphous polybutadienes: A molecular dynamics study , 1994 .

[19]  N. Karasawa,et al.  Dielectric Properties of Poly(vinylidene fluoride) from Molecular Dynamics Simulations , 1995 .

[20]  C A Angell,et al.  The old problems of glass and the glass transition, and the many new twists. , 1995, Proceedings of the National Academy of Sciences of the United States of America.

[21]  G. Rutledge,et al.  Temperature dependent elastic, piezoelectric and pyroelectric properties of β-poly(vinylidene fluoride) from molecular simulation , 1996 .

[22]  G. Rutledge,et al.  A Method for Studying Conformational Relaxations by Molecular Simulation: Conformational Defects in α-Phase Poly(vinylidene fluoride) , 1996 .

[23]  Berk Hess,et al.  LINCS: A linear constraint solver for molecular simulations , 1997 .

[24]  J. Commandeur,et al.  Dynamics of glasses below the glass transition , 1997, Nature.

[25]  Yong Jin,et al.  SUBGLASS CHAIN DYNAMICS AND RELAXATION IN POLYETHYLENE : A MOLECULAR DYNAMICS SIMULATION STUDY , 1998 .

[26]  M. Ferrer,et al.  Supercooled liquids and the glass transition: Temperature as the control variable , 1998 .

[27]  Grant D. Smith,et al.  Conformational Properties of Poly(vinylidene fluoride). A Quantum Chemistry Study of Model Compounds , 1999 .

[28]  H. Sillescu.  Heterogeneity at the glass transition: a review , 1999 .

[29]  R. Bharadwaj,et al.  CHAIN DYNAMICS IN THE NEMATIC MELT OF AN AROMATIC LIQUID CRYSTALLINE COPOLYESTER : A MOLECULAR DYNAMICS SIMULATION STUDY , 1999 .

[30]  M D Ediger,et al.  Spatially heterogeneous dynamics in supercooled liquids. , 2003, Annual review of physical chemistry.

[31]  K. Karatasos,et al.  Effects of density on the local dynamics and conformational statistics of polyethylene: A molecular dynamics study , 2000 .

[32]  M. Fukuda,et al.  Chain dynamics and conformational transition in cis-polyisoprene: Comparison between melt and subglass state by molecular dynamics simulations , 2000 .

[33]  Paul F. McMillan,et al.  Relaxation in glassforming liquids and amorphous solids , 2000 .

[34]  Grant D. Smith,et al.  Quantum Chemistry Based Force Field for Simulations of Poly(vinylidene fluoride) , 2000 .

[35]  K. Tashiro,et al.  Computer simulation of structural changes in the ferroelectric phase transition of vinylidene fluoride–trifluoroethylene copolymers , 2000 .

[36]  Xiaozhen Yang,et al.  Conformational transition behavior around glass transition temperature , 2000 .

[37]  R. Bharadwaj,et al.  Conformational dynamics in polyethylene under isochoric conditions: A molecular dynamics simulation study , 2001 .

[38]  Ji-Woong Park,et al.  Chiral studies in amorphous solids: the effect of the polymeric glassy state on the racemization kinetics of bridged paddled binaphthyls. , 2001, Journal of the American Chemical Society.

[39]  Oleg Borodin,et al.  A molecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene melt , 2002 .

[40]  Steven J. Plimpton,et al.  Equilibration of long chain polymer melts in computer simulations , 2003, cond-mat/0306026.

[41]  R. McMahon,et al.  Self-diffusion of tris-naphthylbenzene near the glass transition temperature. , 2003, Physical review letters.

[42]  Ali Akbar Yousefi,et al.  Conformational changes and phase transformation mechanisms in PVDF solution-cast films , 2004 .

[43]  Gerrit Groenhof,et al.  GROMACS: Fast, flexible, and free , 2005, J. Comput. Chem..

[44]  M. Canales,et al.  On the analysis of conformational dynamics in polymers with several rotational isomers. , 2006, The Journal of chemical physics.

[45]  K. Kwak,et al.  Ultrafast Carbon-Carbon Single-Bond Rotational Isomerization in Room-Temperature Solution , 2006, Science.

[46]  B. Vogt,et al.  Examination of the influence of cooperative segmental dynamics on the glass transition and coefficient of thermal expansion in thin films probed using poly(n-alkyl methacrylate)s , 2007 .

[47]  R. Rojas,et al.  Glass transition temperature prediction of polymers through the mass-per-flexible-bond principle. , 2007, Polymer.

[48]  P. Slobodian,et al.  Effect of aging time on the volumetric and enthalpic glass transition of a-PMMA upon heating , 2007 .

[49]  Alessio Micheli,et al.  Prediction of the Glass Transition Temperature of (Meth)Acrylic Polymers Containing Phenyl Groups by Recursive Neural Network , 2007 .

[50]  Richard H. Boyd,et al.  Polymer Dynamics and Relaxation , 2007 .

[51]  E. van der Giessen,et al.  Molecular-dynamics simulation study of the glass transition in amorphous polymers with controlled chain stiffness. , 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.

[52]  A. Sokolov,et al.  Influence of molecular weight on dynamic crossover temperature in linear polymers , 2008 .

[53]  R. Svoboda,et al.  Structural relaxation of polyvinyl acetate (PVAc) , 2008 .

[54]  Q. Jiang,et al.  Lindemann-like size-independent glass-transition criterion for polymers , 2008 .