The structure of amorphous polymers near surfaces: athermal systems

被引:14
作者
Curro, JG
Weinhold, JD
McCoy, JD
Yethiraj, A
机构
[1] Sandia Natl Labs, Albuquerque, NM 87185 USA
[2] New Mexico Inst Min & Technol, Dept Mat & Met Engn, Socorro, NM 87801 USA
[3] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
来源
COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE | 1998年 / 8卷 / 1-2期
关键词
polymers; integral equation theory; polyolefins;
D O I
10.1016/S1089-3156(98)00029-4
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 Wall PRISM theory of Yethiraj and Hall for calculating the distribution of a polymer liquid near a hard wall is generalised to the case of polymers with complex monomeric architectures, consisting of multiple sites. Results are shown for freely jointed chains, alkanes, isotactic polypropylene, polyisobutylene, and polydimethyl siloxane. It is found that the side chain groups in the substituted polymers are preferentially present near the wall, and tend to shield the atoms on the chain backbone from the surface. Wall PRISM is found to give accurate results for the polymer density distribution beyond about 2 A from the wall. In the immediate vicinity of the wall, the theory satisfactorily predicts the distribution for a melt of hard chains, but is not rich enough to account for the subtle effect of intermolecular interactions on the local distribution in the immediate vicinity of the surface. (C) 1998 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码:159 / 168
页数:10
相关论文
共 36 条
[1]  
ADAMSON AW, 1976, PHYSICAL CHEM SURFAC, P63
[2]   OPTIMIZED CLUSTER EXPANSIONS FOR CLASSICAL FLUIDS .2. THEORY OF MOLECULAR LIQUIDS [J].
CHANDLER, D ;
ANDERSEN, HC .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (05) :1930-+
[3]   EQUILIBRIUM-THEORY OF POLYMER LIQUIDS - LINEAR-CHAINS [J].
CURRO, JG ;
SCHWEIZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (03) :1842-1846
[4]   Intermolecular packing in stereoregular polypropylene liquids: Comparison between theory and X-ray scattering experiments [J].
Curro, JG ;
Weinhold, JD ;
Rajasekaran, JJ ;
Habenschuss, A ;
Londono, JD ;
Honeycutt, JD .
MACROMOLECULES, 1997, 30 (20) :6264-6273
[5]   A COMPARISON BETWEEN INTEGRAL-EQUATION THEORY AND MOLECULAR-DYNAMICS SIMULATIONS OF DENSE, FLEXIBLE POLYMER LIQUIDS [J].
CURRO, JG ;
SCHWEIZER, KS ;
GREST, GS ;
KREMER, K .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (02) :1357-1364
[6]  
CURRO JG, UNPUB
[7]   HIGH-DENSITY MONTE-CARLO SIMULATIONS OF CHAIN MOLECULES - BULK EQUATION OF STATE AND DENSITY PROFILE NEAR WALLS [J].
DICKMAN, R ;
HALL, CK .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) :3168-3174
[8]   Confined thin films of linear and branched alkanes [J].
Dijkstra, M .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (08) :3277-3288
[9]  
Flory P. J., 1969, STAT MECH CHAIN MOL
[10]   Layering transitions and dynamics of confined liquid films [J].
Gao, JP ;
Luedtke, WD ;
Landman, U .
PHYSICAL REVIEW LETTERS, 1997, 79 (04) :705-708