COMPUTER-SIMULATION OF AROMATIC POLYESTERS INCLUDING MOLECULAR-DYNAMICS

被引：17

作者：

DEPNER, M

SCHURMANN, BL

机构：

[1] Max-Planck-Institut für Polymerforschung, D-6500 Mainz

来源：

POLYMER | 1992年 / 33卷 / 02期

关键词：

AROMATIC POLYMER; POLYESTERS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; CONFORMATIONS;

D O I：

10.1016/0032-3861(92)91000-R

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

A theoretical analysis of the possible conformations of poly(p-phenylene terephthalate) (PPTA) and poly(p-phenylene isophthalate) (PPIA) is performed on the basis of molecular mechanics and molecular dynamics trajectories. An algorithm for creating long polymer chains up to 150 monomers used for the calculation of the small-angle X-ray form factor is introduced. Three different methods to determine the experimentally accessible property, persistence length, are presented. The results of all three methods agree very well with the experimental result for the persistence length of PPTA; in addition, the relationship between stiffness and persistence length is elucidated by comparison of the two different conformations of PPTA and PPIA.

引用

页码：398 / 404

页数：7

共 17 条

[1] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH
BERENDSEN, HJC
POSTMA, JPM
VANGUNSTEREN, WF
DINOLA, A
HAAK, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) : 3684 - 3690
[2] BOEFFEL C, 1989, SIDE CHAIN LIQUID CR, P239
[3] Debye P, 1915, ANN PHYS-BERLIN, V46, P809
[4] DEWAR MJS, 1977, J AM CHEM SOC, V99, pL899
[5] SYNTHESIS AND STRUCTURE OF PARA-HYDROXYBENZOIC ACID POLYMER
ECONOMY, J
STORM, RS
MATKOVICH, VI
COTTIS, SG
NOWAK, BE
[J]. JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 1976, 14 (09) : 2207 - 2224
[6] Flory P.J., 1989, STAT MECH CHAIN MOL
[7] HEINE S, 1962, J MAKROMOL CHEM, V56, P150
[8] JUNG B, 1989, MAKROMOL CHEM-RAPID, V10, P419
[9] JUNG B, 1989, MACROMOLECULES, V22, P447
[10] KRATKY O, 1949, RECL TRAV CHIM PAY B, V68, P1106

← 1 2 →