DYNAMICS OF SMALL MOLECULES IN BULK POLYMERS

被引:218
作者
GUSEV, AA [1 ]
MULLERPLATHE, F [1 ]
VANGUNSTEREN, WF [1 ]
SUTER, UW [1 ]
机构
[1] ETH ZENTRUM,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND
来源
ATOMISTIC MODELING OF PHYSICAL PROPERTIES | 1994年 / 116卷
关键词
D O I
10.1007/BFb0080200
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 [高分子化学与物理]; 080501 [材料物理与化学]; 081704 [应用化学];
摘要
The mechanisms operative in diffusion and solubility of light gases in amorphous, dense polymer systems are discussed. Two types of methods used, Molecular Dymanics simulation and an approach based on Transition State Theory, are described. The methods prove to be complementary and to yield identical results in the areas where both can be independently applied.
引用
收藏
页码:207 / 247
页数:41
相关论文
共 81 条
[1]
Allen M.P., 1987, COMPUTER SIMULATION
[2]
[Anonymous], 1941, THEORY RATE PROCESSE
[3]
Barrer R. M., 1939, T FARADAY SOC, V35, P629
[4]
Barrer R. M., 1965, J POLYMER SCI C, V10, P111
[5]
Barrer R. M., 1968, DIFFUSION POLYM
[6]
Nature of the diffusion process in rubber [J].
Barrer, RM .
NATURE, 1937, 140 :106-107
[7]
Activated diffusion in membranes. [J].
Barrer, RM .
TRANSACTIONS OF THE FARADAY SOCIETY, 1939, 35 (01) :0644-0655
[8]
SORPTION AND DIFFUSION IN ETHYL CELLULOSE .3. COMPARISON BETWEEN ETHYL CELLULOSE AND RUBBER [J].
BARRER, RM ;
BARRIE, JA ;
SLATER, J .
JOURNAL OF POLYMER SCIENCE, 1958, 27 (115) :177-197
[9]
BARRER RM, 1947, T FARADAY SOC, V39, P3
[10]
MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690