WHAT CAN WE LEARN FROM THE MONTE-CARLO SIMULATION OF THE GLASS-TRANSITION OF POLYMER MELTS

被引：7

作者：

BINDER, K ^{[1
]}

BASCHNAGEL, J ^{[1
]}

PAUL, W ^{[1
]}

WITTMANN, HP ^{[1
]}

WOLFGARDT, M ^{[1
]}

机构：

[1] UNIV MAINZ,INST PHYS & MAT WISSENSCHAFT FORSCHUNGSZENTRUM,D-55099 MAINZ,GERMANY

来源：

COMPUTATIONAL MATERIALS SCIENCE | 1995年 / 4卷 / 04期

关键词：

D O I：

10.1016/0927-0256(95)00029-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The use of coarse-grained lattice models for the modelling of the glassy freezing in of polymer melts is discussed. The bond-fluctuation model is shown to be a reasonable compromise between simulation efficiency and realistic chemical detail. The potential energy, favoring large values of the length of effective bonds, is at low temperatures in conflict with the tendency for dense packing of the effective monomers and this ''geometrical frustration'' is responsible for the glass transition of this model. It is shown that many physical properties of the model are in surprisingly close agreement with experiments. Open problems and directions for future research are briefly discussed.

引用

页码：309 / 316

页数：8

共 51 条

[1] ON TEMPERATURE DEPENDENCE OF COOPERATIVE RELAXATION PROPERTIES IN GLASS-FORMING LIQUIDS
ADAM, G
GIBBS, JH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (01) : 139 - &
[2] [Anonymous], 1991, LIQUIDS FREEZING GLA
[3] THE INFLUENCE OF THE COOLING RATE ON THE GLASS-TRANSITION AND THE GLASSY STATE IN 3-DIMENSIONAL DENSE POLYMER MELTS - A MONTE-CARLO STUDY
BASCHNAGEL, J
BINDER, K
WITTMANN, HP
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, 5 (11) : 1597 - 1618
[4] MONTE-CARLO SIMULATION OF MODELS FOR SINGLE POLYETHYLENE COILS
BASCHNAGEL, J
QIN, K
PAUL, W
BINDER, K
[J]. MACROMOLECULES, 1992, 25 (12) : 3117 - 3124
[5] ON THE CONSTRUCTION OF COARSE-GRAINED MODELS FOR LINEAR FLEXIBLE POLYMER-CHAINS - DISTRIBUTION-FUNCTIONS FOR GROUPS OF CONSECUTIVE MONOMERS
BASCHNAGEL, J
BINDER, K
PAUL, W
LASO, M
SUTER, UW
BATOULIS, I
JILGE, W
BURGER, T
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (08) : 6014 - 6025
[6] MONTE-CARLO SIMULATION OF THE GLASS-TRANSITION IN POLYMER MELTS - EXTENDED MODE-COUPLING ANALYSIS
BASCHNAGEL, J
FUCHS, M
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, 7 (34) : 6761 - 6780
[7] ANALYSIS OF THE INCOHERENT INTERMEDIATE SCATTERING FUNCTION IN THE FRAMEWORK OF THE IDEALIZED MODE-COUPLING THEORY - A MONTE-CARLO STUDY FOR POLYMER MELTS
BASCHNAGEL, J
[J]. PHYSICAL REVIEW B, 1994, 49 (01): : 135 - 146
[8] STRUCTURAL ASPECTS OF A 3-DIMENSIONAL LATTICE MODEL FOR THE GLASS-TRANSITION OF POLYMER MELTS - A MONTE-CARLO SIMULATION
BASCHNAGEL, J
BINDER, K
[J]. PHYSICA A, 1994, 204 (1-4): : 47 - 75
[9] BASCHNAGEL J, UNPUB MACROMOLECULES
[10] VISCOUS-FLOW IN SUPERCOOLED LIQUIDS ANALYZED IN TERMS OF TRANSPORT-THEORY FOR RANDOM-MEDIA WITH ENERGETIC DISORDER
BASSLER, H
[J]. PHYSICAL REVIEW LETTERS, 1987, 58 (08) : 767 - 770

← 1 2 3 4 5 6 →