Molecular-weight and cooling-rate dependence of simulated Tg for amorphous polystyrene

被引:95
作者
Lyulin, AV
Balabaev, NK
Michels, MAJ
机构
[1] Tech Univ Eindhoven, Grp Polymer Phys, Eindhoven Polymer Labs, NL-5600 MB Eindhoven, Netherlands
[2] Tech Univ Eindhoven, Dutch Polymer Inst, NL-5600 MB Eindhoven, Netherlands
[3] Inst Math Problems Biol, Pushchino 142290, Russia
关键词
D O I
10.1021/ma034406i
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
The determination of Tg from molecular dynamics computer experiments was shown to be a useful method, despite the enormous difference of the time scale between the simulation and a real experiment. Stepwise cooling produced values of Tg closer to the experiment than continuous cooling.
引用
收藏
页码:8574 / 8575
页数:2
相关论文
共 9 条
[1]   THE INFLUENCE OF THE COOLING RATE ON THE GLASS-TRANSITION AND THE GLASSY STATE IN 3-DIMENSIONAL DENSE POLYMER MELTS - A MONTE-CARLO STUDY [J].
BASCHNAGEL, J ;
BINDER, K ;
WITTMANN, HP .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, 5 (11) :1597-1618
[2]   GLASS-TRANSITION ON LONG-TIME SCALES [J].
BRUNING, R ;
SAMWER, K .
PHYSICAL REVIEW B, 1992, 46 (18) :11318-11322
[3]   Cooling rate dependence of the glass transition temperature of polymer melts: Molecular dynamics study [J].
Buchholz, J ;
Paul, W ;
Varnik, F ;
Binder, K .
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (15) :7364-7372
[4]   GLASS-TRANSITION TEMPERATURES OF POLYMERS FROM MOLECULAR-DYNAMICS SIMULATIONS [J].
HAN, J ;
GEE, RH ;
BOYD, RH .
MACROMOLECULES, 1994, 27 (26) :7781-7784
[5]  
HOURSTON DJ, 1999, MECH PROPERTIES TEST, V3, P109
[6]   Correlated segmental dynamics in amorphous atactic polystyrene: A molecular dynamics simulation study [J].
Lyulin, AV ;
Balabaev, NK ;
Michels, MAJ .
MACROMOLECULES, 2002, 35 (25) :9595-9604
[7]   Molecular dynamics simulation of bulk atactic polystyrene in the vicinity of Tg [J].
Lyulin, AV ;
Michels, MAJ .
MACROMOLECULES, 2002, 35 (04) :1463-1472
[8]   How do the properties of a glass depend on the cooling rate? A computer simulation study of a Lennard-Jones system [J].
Vollmayr, K ;
Kob, W ;
Binder, K .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (11) :4714-4728
[9]  
Zoller P., 1995, Standard Pressure Volume Temperature Data for Polymers