Conformational transition behavior of amorphous polyethylene across the glass transition temperature.
作者： Rongliang Wu , Xiongfei Zhang , Qing Ji , Bin Kong , Xiaozhen Yang
DOI: 10.1021/JP8110919
关键词: Torsion (mechanics) 、 Molecular dynamics 、 Materials science 、 Chemical physics 、 Inverse temperature 、 Polyethylene 、 Fragility 、 Transition rate matrix 、 Amorphous solid 、 Crystallography 、 Glass transition
摘要: Molecular dynamics simulations have been used to investigate the conformational transition behavior in amorphous polyethylene with different chain lengths across glass temperature (Tg). In present study, we examined barrier height of rates states. It was found that two lines logarithmic versus inverse melt state and are evidently different. The an intersection, which indicates Tg well. unexpectedly observed lower than state. For gaining better understanding reduction, analyzed motion heterogeneity systems torsional rate distribution becoming gradually heterogeneous when went down result caused by torsion being “frozen”. frozen torsions made system into a no...
acs.org
core.ac.uk 
sci-hub.se 参考文章(39)
W. Paul, Grant D. Smith, Do Y. Yoon, Static and Dynamic Properties of a n-C100H202 Melt from Molecular Dynamics Simulations Macromolecules. ,vol. 30, pp. 7772- 7780 ,(1997) , 10.1021/MA971184D
Gerold Adam, Julian H. Gibbs, On the Temperature Dependence of Cooperative Relaxation Properties in Glass‐Forming Liquids Journal of Chemical Physics. ,vol. 43, pp. 139- 146 ,(1965) , 10.1063/1.1696442
Grant D. Smith, Oleg Borodin, Wolfgang Paul, A molecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene melt Journal of Chemical Physics. ,vol. 117, pp. 10350- 10359 ,(2002) , 10.1063/1.1518684
Maria Luisa Ferrer, Christopher Lawrence, Berj G. Demirjian, Daniel Kivelson, Christiane Alba-Simionesco, Gilles Tarjus, Supercooled liquids and the glass transition: Temperature as the control variable The Journal of Chemical Physics. ,vol. 109, pp. 8010- 8015 ,(1998) , 10.1063/1.477448
Toshiji Kanaya, Keisuke Kaji, Kazuhiko Inoue, LOCAL MOTIONS OF CIS-1,4-POLYBUTADIENE IN THE MELT. A QUASIELASTIC NEUTRON-SCATTERING STUDY Macromolecules. ,vol. 24, pp. 1826- 1832 ,(1991) , 10.1021/MA00008A021
Chia-Ying Wang, M. D. Ediger, How long do regions of different dynamics persist in supercooled o-terphenyl? Journal of Physical Chemistry B. ,vol. 103, pp. 4177- 4184 ,(1999) , 10.1021/JP984149X
Ignacio Zúñiga, Ivet Bahar, Robert Dodge, Wayne L. Mattice, Molecular dynamics analysis of transitions between rotational isomers in polymethylene Journal of Chemical Physics. ,vol. 95, pp. 5348- 5354 ,(1991) , 10.1063/1.461649
Gilles Tarjus, Daniel Kivelson, BREAKDOWN OF THE STOKES-EINSTEIN RELATION IN SUPERCOOLED LIQUIDS Journal of Chemical Physics. ,vol. 103, pp. 3071- 3073 ,(1995) , 10.1063/1.470495
Thomas G. Fox, Paul J. Flory, Second‐Order Transition Temperatures and Related Properties of Polystyrene. I. Influence of Molecular Weight Journal of Applied Physics. ,vol. 21, pp. 581- 591 ,(1950) , 10.1063/1.1699711
David Brown, Julian H. R. Clarke, A direct method of studying reaction rates by equilibrium molecular dynamics: Application to the kinetics of isomerization in liquid n‐butane Journal of Chemical Physics. ,vol. 92, pp. 3062- 3073 ,(1990) , 10.1063/1.457904