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

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54 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 languageEnglish
Pages (from-to)6130-6141
Number of pages12
JournalBiomaterials
Volume30
Issue number30
DOIs
Publication statusPublished - 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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