Properties of Polyvinyl Alcohol Oligomers: A Molecular Dynamics Study

被引：6

作者：

Rossinsky, Eddie ^{[1
]}

Tarmyshov, Konstantin B. ^{[1
]}

Boehm, Michael C. ^{[1
]}

Mueller-Plathe, Florian ^{[1
]}

机构：

[1] Tech Univ Darmstadt, Eduard Zintl Inst Anorgan & Phys Chem, D-64287 Darmstadt, Germany

来源：

MACROMOLECULAR THEORY AND SIMULATIONS | 2009年 / 18卷 / 09期

关键词：

melts; molecular dynamics; polymers; poly(vinyl alcohol); simulations; POLY(VINYL ALCOHOL); HYDROGENATION CATALYST; COLLOIDAL RHODIUM; DIFFUSION; WATER; SIMULATION; MEMBRANES; ALGORITHM; MODEL; MELT;

D O I：

10.1002/mats.200900030

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

MD studies of liquid isopropyl alcohol and melts of short poly(vinyl alcohol) (PVA) oligomers are described. The specific volume was found to depend inversely on the number N of repeat units. If the chain length is enhanced, the viscosity of the PVA melt increases and the peaks in the radial distribution function become sharper. Additional peaks that appear in melts of PVA chains are of pure intramolecular origin. The calculated radius of gyration was found to depend on the number of formula units via N0.65+/-0.03. The orientation correlation functions showed that all molecular vectors of PVA melts with chain lengths N = 1, 2, 3 relax completely within a few nanoseconds. The relaxation times for the O-H bond vector as obtained via the Kohlrausch-Williams-Watts expression showed an exponential dependence on the number of repeat units.

引用

页码：545 / 552

页数：8

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