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Mesoscale Simulation of the Structure of Star Acrylated Poly(ethylene glycol-co-lactide) Hydrogels

Published online by Cambridge University Press:  20 January 2012

Seyed Sina Moeinzadeh  and
Esmaiel Jabbari
Seyed Sina Moeinzadeh
Affiliation:
Biomimetic Materials and Tissue Engineering Laboratory, University of South Carolina Columbia, SC 29208, U.S.A.
Esmaiel Jabbari
Affiliation:
Biomimetic Materials and Tissue Engineering Laboratory, University of South Carolina Columbia, SC 29208, U.S.A.
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Abstract

In this work the microstructures of star acrylated poly(ethylene glycol-co-lactide) (SPELA) with different LA:EG ratios in the aqueous solution have been simulated via Dissipative Particle Dynamics (DPD) approach at the mesoscale. The system components were coarse-grained into different beads (set of atoms) which moved according to the Newton’s equations of motion integrated via a modified Velocity-Verlet algorithm. The force acting on each bead, in a specific cutoff distance (rc), was divided into a conservative force (FC), random force (FR), dissipative force (FD), bond force (FS) and bond angle force (FE). The repulsion parameters of the conservative force (αij) were calculated from the solubility parameter of the beads, each of which were extracted from an atomistic molecular dynamics simulation (MD). Simulations showed the formation of micelles with lactide and acrylate beads occupied the core and hydrophilic ethylene oxide segments extending through the water to form the corona. The micelles showed an increasing trend in size and decreasing trend in number density with increase in LA:EG ratio. Results showed that the acrylate density decreased from the center of the micelles to the core surface although the overall amount of acrylates increased due to the increase in volume. Furthermore, the running integration number of acrylate-water beads showed decreasing accessibility of acrylates to water with increasing PLA volume fraction.

Keywords

polymerizationsimulationmicrostructure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1418: Symposium LL/MM – Gels and Biomedical Materials , 2012 , mrsf11-1418-ll07-08
Copyright
Copyright © Materials Research Society 2012

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References

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