Molecular dynamics simulation study of hydrogen bonding in aqueous poly(ethylene oxide) solutions

被引：126

作者：

Smith, GD ^{[1
]}

Bedrov, D ^{[1
]}

Borodin, O ^{[1
]}

机构：

[1] Univ Utah, Dept Mat Sci & Engn, Salt Lake City, UT 84112 USA

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 85卷 / 26期

关键词：

D O I：

10.1103/PhysRevLett.85.5583

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A molecular dynamics simulation study of hydrogen bonding in poly(ethylene oxide) (PEO)/water solutions was performed. PEO-water and water-water hydrogen bonding manifested complex dependence on both composition and temperature. Strong water clustering in concentrated solutions was seen. Saturation of hydrogen bonding at w(p) approximate to 0.5 and a dramatic decrease in PEO-water hydrogen bonding with increasing temperature, consistent with experimentally observed closed-loop phase behavior, were observed. Little tendency toward intermolecular bridging of PEO chains by water molecules was seen.

引用

页码：5583 / 5586

页数：4

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