Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics

Yoshinori Tamai, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

123 Citations (Scopus)

Abstract

Molecular dynamics simulations have been performed for hydrogel models of poly(vinyl alcohol) (PVA), poly(vinyl methyl ether) (PVME), and poly(N-isopropylacrylamide) (PNiPAM). The dynamics of hydrogen bonds and the translational and rotational motions of water molecules in the vicinity of the polymer segments are analyzed to investigate the properties of water molecules which are highly cooperative with the surrounding polymer chains. The characters of the hydrophilic groups which are reflected in the lifetime of hydrogen bonds, the spectral density, etc., are examined. The mobility of water molecules is significantly lowered around polymer chains for both translational and rotational motions. This is partly because of the hydrogen bonds between water and polymers around the hydrophilic groups and partly because of the structuralization of water around the hydrophobic groups.

Original languageEnglish
Pages (from-to)6761-6769
Number of pages9
JournalMacromolecules
Volume29
Issue number21
Publication statusPublished - Oct 7 1996
Externally publishedYes

Fingerprint

Hydrogels
Molecular dynamics
Hydrogen bonds
Polymers
Water
Molecules
Spectral density
Hydrogel
Ethers
Alcohols
Computer simulation

ASJC Scopus subject areas

  • Materials Chemistry

Cite this

Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics. / Tamai, Yoshinori; Tanaka, Hideki; Nakanishi, Koichiro.

In: Macromolecules, Vol. 29, No. 21, 07.10.1996, p. 6761-6769.

Research output: Contribution to journalArticle

Tamai, Yoshinori ; Tanaka, Hideki ; Nakanishi, Koichiro. / Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics. In: Macromolecules. 1996 ; Vol. 29, No. 21. pp. 6761-6769.
@article{124ac4f2991b4a00babff8d911d80fe0,
title = "Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics",
abstract = "Molecular dynamics simulations have been performed for hydrogel models of poly(vinyl alcohol) (PVA), poly(vinyl methyl ether) (PVME), and poly(N-isopropylacrylamide) (PNiPAM). The dynamics of hydrogen bonds and the translational and rotational motions of water molecules in the vicinity of the polymer segments are analyzed to investigate the properties of water molecules which are highly cooperative with the surrounding polymer chains. The characters of the hydrophilic groups which are reflected in the lifetime of hydrogen bonds, the spectral density, etc., are examined. The mobility of water molecules is significantly lowered around polymer chains for both translational and rotational motions. This is partly because of the hydrogen bonds between water and polymers around the hydrophilic groups and partly because of the structuralization of water around the hydrophobic groups.",
author = "Yoshinori Tamai and Hideki Tanaka and Koichiro Nakanishi",
year = "1996",
month = "10",
day = "7",
language = "English",
volume = "29",
pages = "6761--6769",
journal = "Macromolecules",
issn = "0024-9297",
publisher = "American Chemical Society",
number = "21",

}

TY - JOUR

T1 - Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics

AU - Tamai, Yoshinori

AU - Tanaka, Hideki

AU - Nakanishi, Koichiro

PY - 1996/10/7

Y1 - 1996/10/7

N2 - Molecular dynamics simulations have been performed for hydrogel models of poly(vinyl alcohol) (PVA), poly(vinyl methyl ether) (PVME), and poly(N-isopropylacrylamide) (PNiPAM). The dynamics of hydrogen bonds and the translational and rotational motions of water molecules in the vicinity of the polymer segments are analyzed to investigate the properties of water molecules which are highly cooperative with the surrounding polymer chains. The characters of the hydrophilic groups which are reflected in the lifetime of hydrogen bonds, the spectral density, etc., are examined. The mobility of water molecules is significantly lowered around polymer chains for both translational and rotational motions. This is partly because of the hydrogen bonds between water and polymers around the hydrophilic groups and partly because of the structuralization of water around the hydrophobic groups.

AB - Molecular dynamics simulations have been performed for hydrogel models of poly(vinyl alcohol) (PVA), poly(vinyl methyl ether) (PVME), and poly(N-isopropylacrylamide) (PNiPAM). The dynamics of hydrogen bonds and the translational and rotational motions of water molecules in the vicinity of the polymer segments are analyzed to investigate the properties of water molecules which are highly cooperative with the surrounding polymer chains. The characters of the hydrophilic groups which are reflected in the lifetime of hydrogen bonds, the spectral density, etc., are examined. The mobility of water molecules is significantly lowered around polymer chains for both translational and rotational motions. This is partly because of the hydrogen bonds between water and polymers around the hydrophilic groups and partly because of the structuralization of water around the hydrophobic groups.

UR - http://www.scopus.com/inward/record.url?scp=0030573880&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030573880&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0030573880

VL - 29

SP - 6761

EP - 6769

JO - Macromolecules

JF - Macromolecules

SN - 0024-9297

IS - 21

ER -