Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties

Seung G. Lee; Giuseppe F. Brunello; Seung S. Jang; David G. Bucknall

doi:10.1016/j.biomaterials.2009.07.035

Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties

Seung G. Lee, Giuseppe F. Brunello, Seung S. Jang^*, David G. Bucknall

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

76 Citations (Scopus)

Abstract

Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl methacrylate) (P(VP-co-HEMA)) hydrogel system with a composition of VP:HEMA=37:13 was studied using molecular dynamics simulations in order to investigate the effect of the water content on the equilibrium structures and the mechanical properties. The degree of randomness of the monomer sequence for the random and the blocky copolymers, were 1.170 and 0.104, respectively, and the degree of polymerization was fixed at 50. The equilibrated density of the hydrogel was found to be larger for the random sequence than for the blocky sequence at low water contents (

Original language	English
Pages (from-to)	6130-6141
Number of pages	12
Journal	Biomaterials
Volume	30
Issue number	30
DOIs	https://doi.org/10.1016/j.biomaterials.2009.07.035
Publication status	Published - Oct 2009

Keywords

Hydrogels Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl
methacrylate)
Molecular dynamics
Simulation
Mechanical properties
AQUEOUS CH3CN SOLUTION
CROSS-LINKED PAA
CONTROLLED-RELEASE
SWELLING BEHAVIOR
IN-VITRO
2-HYDROXYETHYL METHACRYLATE
NANOPHASE-SEGREGATION
COPOLYMERIC HYDROGELS
TRANSPORT-PROPERTIES
POLY(VINYL ALCOHOL)

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@article{1287b4b8983943f5b7201d894df219c8,

title = "Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties",

abstract = "Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl methacrylate) (P(VP-co-HEMA)) hydrogel system with a composition of VP:HEMA=37:13 was studied using molecular dynamics simulations in order to investigate the effect of the water content on the equilibrium structures and the mechanical properties. The degree of randomness of the monomer sequence for the random and the blocky copolymers, were 1.170 and 0.104, respectively, and the degree of polymerization was fixed at 50. The equilibrated density of the hydrogel was found to be larger for the random sequence than for the blocky sequence at low water contents (",

keywords = "Hydrogels Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl, methacrylate), Molecular dynamics, Simulation, Mechanical properties, AQUEOUS CH3CN SOLUTION, CROSS-LINKED PAA, CONTROLLED-RELEASE, SWELLING BEHAVIOR, IN-VITRO, 2-HYDROXYETHYL METHACRYLATE, NANOPHASE-SEGREGATION, COPOLYMERIC HYDROGELS, TRANSPORT-PROPERTIES, POLY(VINYL ALCOHOL)",

author = "Lee, {Seung G.} and Brunello, {Giuseppe F.} and Jang, {Seung S.} and Bucknall, {David G.}",

year = "2009",

month = oct,

doi = "10.1016/j.biomaterials.2009.07.035",

language = "English",

volume = "30",

pages = "6130--6141",

journal = "Biomaterials",

issn = "0142-9612",

publisher = "Elsevier",

number = "30",

}

TY - JOUR

T1 - Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels

T2 - Effect of water content on equilibrium structures and mechanical properties

AU - Lee, Seung G.

AU - Brunello, Giuseppe F.

AU - Jang, Seung S.

AU - Bucknall, David G.

PY - 2009/10

Y1 - 2009/10

N2 - Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl methacrylate) (P(VP-co-HEMA)) hydrogel system with a composition of VP:HEMA=37:13 was studied using molecular dynamics simulations in order to investigate the effect of the water content on the equilibrium structures and the mechanical properties. The degree of randomness of the monomer sequence for the random and the blocky copolymers, were 1.170 and 0.104, respectively, and the degree of polymerization was fixed at 50. The equilibrated density of the hydrogel was found to be larger for the random sequence than for the blocky sequence at low water contents (

AB - Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl methacrylate) (P(VP-co-HEMA)) hydrogel system with a composition of VP:HEMA=37:13 was studied using molecular dynamics simulations in order to investigate the effect of the water content on the equilibrium structures and the mechanical properties. The degree of randomness of the monomer sequence for the random and the blocky copolymers, were 1.170 and 0.104, respectively, and the degree of polymerization was fixed at 50. The equilibrated density of the hydrogel was found to be larger for the random sequence than for the blocky sequence at low water contents (

KW - Hydrogels Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl

KW - methacrylate)

KW - Molecular dynamics

KW - Simulation

KW - Mechanical properties

KW - AQUEOUS CH3CN SOLUTION

KW - CROSS-LINKED PAA

KW - CONTROLLED-RELEASE

KW - SWELLING BEHAVIOR

KW - IN-VITRO

KW - 2-HYDROXYETHYL METHACRYLATE

KW - NANOPHASE-SEGREGATION

KW - COPOLYMERIC HYDROGELS

KW - TRANSPORT-PROPERTIES

KW - POLY(VINYL ALCOHOL)

U2 - 10.1016/j.biomaterials.2009.07.035

DO - 10.1016/j.biomaterials.2009.07.035

M3 - Article

C2 - 19656562

SN - 0142-9612

VL - 30

SP - 6130

EP - 6141

JO - Biomaterials

JF - Biomaterials

IS - 30

ER -

Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties

Abstract

Keywords

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