Hydration structure of a poly(vinyl alcohol) chain fragment: Ab initio molecular dynamics study

被引：4

作者：

Bryk, T. ^{[1
,2
]}

Holovko, M. ^{[1
]}

机构：

[1] Natl Acad Sci Ukraine, Inst Condensed Matter Phys, UA-79011 Lvov, Ukraine

[2] Natl Tech Univ, Inst Appl Math & Fundamental Sci, UA-79013 Lvov, Ukraine

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2009年 / 147卷 / 1-2期

关键词：

Hydration structure; Poly vinyl alcohols; Ab initio molecular dynamics; WATER;

D O I：

10.1016/j.molliq.2008.10.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio molecular dynamics simulations are applied to a study of hydration structure of a chain-like molecule containing vinyl alcohol groups -[CH2-CHOH](n)- with n = 4. Partial pair distribution functions and angle distributions are analyzed in order to estimate the features of the hydration shell. It is shown, that hydration process causes essential changes of mutual orientation of hydrophilic groups having on average less than two neighbor water molecules. A tendency of the hydrated poly(vinyl alcohol) chain fragment to backbone torsion is observed. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：13 / 16

页数：4

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