A computer simulation of the networked structure of a hydrogel prepared from a tetra-armed star pre-polymer

Kaihei Takagi, Shuhei Murayama, Takamasa Sakai, Makoto Asai, Tomofumi Santa, Masaru Kato

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

We used a coarse-grained (CG) molecular dynamics model with potentials convertible to actual units to simulate the polymerization of a gel of a tetra-armed poly(ethylene glycol) derivative (MW ≈ 6000) under aqueous conditions and analysed its three-dimensional network structure. The radius of gyration of individual pre-polymers after gelation was slightly increased compared with that of the single pre-polymer before gelation, and its distribution was broad, attributable to inter- and intra-molecular bonds. The largest pores in the unit cell were about 3.5-3.9 nm. The existence of large pores seems to explain the protein encapsulation capability of and protein leakage from the gel indicating that the CG simulation, which maintains information about potentials in actual units, is an effective tool for investigating gel properties that are difficult to measure in real experiments.

Original languageEnglish
Pages (from-to)3553-3559
Number of pages7
JournalSoft Matter
Volume10
Issue number20
DOIs
Publication statusPublished - 2014 May 28
Externally publishedYes

Fingerprint

Hydrogel
Stars
Polymers
computerized simulation
Gels
gelation
gels
Gelation
stars
Computer simulation
polymers
proteins
porosity
gyration
chemical bonds
Encapsulation
dynamic models
Polyethylene glycols
Molecular dynamics
glycols

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics

Cite this

A computer simulation of the networked structure of a hydrogel prepared from a tetra-armed star pre-polymer. / Takagi, Kaihei; Murayama, Shuhei; Sakai, Takamasa; Asai, Makoto; Santa, Tomofumi; Kato, Masaru.

In: Soft Matter, Vol. 10, No. 20, 28.05.2014, p. 3553-3559.

Research output: Contribution to journalArticle

Takagi, Kaihei ; Murayama, Shuhei ; Sakai, Takamasa ; Asai, Makoto ; Santa, Tomofumi ; Kato, Masaru. / A computer simulation of the networked structure of a hydrogel prepared from a tetra-armed star pre-polymer. In: Soft Matter. 2014 ; Vol. 10, No. 20. pp. 3553-3559.
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