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Issue 20, 2014
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A computer simulation of the networked structure of a hydrogel prepared from a tetra-armed star pre-polymer

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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.

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

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Publication details

The article was received on 19 Nov 2013, accepted on 06 Feb 2014 and first published on 11 Feb 2014


Article type: Paper
DOI: 10.1039/C3SM52908H
Citation: Soft Matter, 2014,10, 3553-3559
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    A computer simulation of the networked structure of a hydrogel prepared from a tetra-armed star pre-polymer

    K. Takagi, S. Murayama, T. Sakai, M. Asai, T. Santa and M. Kato, Soft Matter, 2014, 10, 3553
    DOI: 10.1039/C3SM52908H

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