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Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations

Jang, Seung Soon and Goddard, William A., III and Kalani, M. Yashar S. (2007) Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations. Journal of Physical Chemistry B, 111 (7). pp. 1729-1737. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170711-135833799

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Abstract

We used atomistic molecular dynamics (MD) simulations to investigate the mechanical and transport properties of the PEO−PAA double network (DN) hydrogel with 76 wt % water content. By analyzing the pair correlation functions for polymer−water pairs and for ion−water pairs and the solvent accessible surface area, we found that the solvation of polymer and ion in the DN hydrogel is enhanced in comparison with both PEO and PAA single network (SN) hydrogels. The effective mesh size of this DN hydrogel is smaller than that of the SN hydrogels with the same water content and the same molecular weight between the cross-linking points (M_c). Applying uniaxial extensions, we obtained the stress−strain curves for the hydrogels. This shows that the DN hydrogel has a sudden increase of stress above ∼100% strain, much higher than the sum of the stresses of the two SN hydrogels at the same strain. This arises because PEO has a smaller M_c value than PAA, so that the PEO in the DN reaches fully stretched out at 100% strain that corresponds to 260% strain in the PEO SN (beyond this point, the bond stretching and the angle bending increase dramatically). We also calculated the diffusion coefficients of solutes such as d-glucose and ascorbic acid in the hydrogels, where we find that the diffusion coefficients of those solutes in the DN hydrogel are 60% of that in the PEO SN and 40% of that in the PAA SN due to its smaller effective mesh size.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp0656330DOIArticle
http://pubs.acs.org/doi/suppl/10.1021/jp0656330PublisherSupporting Information
http://dx.doi.org/10.1021/jp079537qDOIErratum
ORCID:
AuthorORCID
Jang, Seung Soon0000-0002-1920-421X
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2007 American Chemical Society. Received 30 August 2006. Published online 24 January 2007. Published in print 1 February 2007. The personnel in this project were partially supported with funding from NSF (CTS-0506951 and CTS-0608889). The facilities of the Materials and Process Simulation Center used for these studies were provided by DURIP-ARO, DURIP-ONR. M.Y.S.K. is a fellow of the Howard Hughes Medical Institute and the P&D Soros Foundation.
Funders:
Funding AgencyGrant Number
NSFCTS-0506951
NSFCTS-0608889
Army Research Office (ARO)UNSPECIFIED
Howard Hughes Medical Institute (HHMI)UNSPECIFIED
Paul and Daisy Soros FellowshipUNSPECIFIED
Issue or Number:7
Record Number:CaltechAUTHORS:20170711-135833799
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170711-135833799
Official Citation:Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations Seung Soon Jang, William A. Goddard, III, and M. Yashar S. Kalani The Journal of Physical Chemistry B 2007 111 (7), 1729-1737 DOI: 10.1021/jp0656330
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78958
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:12 Jul 2017 17:13
Last Modified:16 Mar 2020 20:18

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