Multi-scale mechanical and transport properties of a hydrogel

Journal of the Mechanical Behavior of Biomedical Materials

Volumn 37, Issue , 2014, Pages 299-306

  Salahshoor, Hossein ^a   Rahbar, Nima ^b  

^a Georgia Institute of Technology   (United States)

^b Worcester Polytechnic Institute   (United States)

Author keywords

Atomistic simulations; Coarse graining molecular dynamics; Crosslinking process; Elastic properties; Hydrogel; Transport properties

Indexed keywords

AMINES; DYNAMICS; ELECTRON TRANSPORT PROPERTIES; MOLECULAR DYNAMICS; MOLECULES; STIFFNESS; TRANSPORT PROPERTIES;

ATOMISTIC SIMULATIONS; COARSE GRAINING; CROSS-LINKED HYDROGELS; CROSS-LINKING PROCESS; ELASTIC PROPERTIES; GLYCOL DIGLYCIDYL ETHERS; HYDROGEL STRUCTURE; MECHANICAL PERFORMANCE;

HYDROGELS;

POLYETHYLENE GLYCOL DIGLYCIDYL ETHER; POLYMER; POLYOXYALKYLENE AMINE; UNCLASSIFIED DRUG; AMINE; HYDROGEL; MACROGOL DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CROSS LINKING; DIFFUSION; EXPERIMENTAL STUDY; HYDROGEL; HYDROPHILICITY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROBABILITY; RIGIDITY; SIMULATION; WATER CONTENT; WATER TRANSPORT; CHEMISTRY; CONFORMATION; MECHANICS; MOTION;

AMINES; DIFFUSION; HYDROGEL; MECHANICAL PROCESSES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; MOTION; POLYETHYLENE GLYCOLS; WATER;

EID: 84902981509     PISSN: 17516161     EISSN: 18780180     Source Type: Journal    
DOI: 10.1016/j.jmbbm.2014.05.028     Document Type: Article

References (32)

1. Agrawal A., Rahbar N., Calvert P. Strong fiber reinforced hydrogel. Acta. Biomater. 2013, 9:5313-5318. 10.1016/j.actbio.2012.10.011.
2. Calvert P. Hydrogels for soft machines. Adv. Mater. 2009, 12(4):743-756. 10.1002/adma.200800534.
3. Cho E.C., Kim J.W., Fernandez-Nieves A., Weitz D.A. Highly responsive hydrogel scaffolds formed by three-dimensional organization of microgel nanoparticles. Nano. Lett. 2008, 8(1):168-172. 10.1021/nl072346e.
4. Dadsetan M., Szatkowski J.P., Yaszemski M.J., Lu L. Effect of hydrogel porosity on marrow stromal cell phenotypic expression. Biomacromolecules 2007, 8(5):1702-1709. 10.1016/j.biomaterials.2008.01.006.
5. Grujicic M., Sun Y.P., Koudela K.L. The effect of covalent functionalization of carbon nanotube reinforcements on the atomic-level mechanical properties of poly-vinyl-ester-epoxy. Appl. Surf. Sci. 2007, 253(6):3009-3021. 10.1016/j.apsusc.2006.06.050.
6. Huang H., Pierstorff E., Osawa E., Ho D. Active nanodiamond hydrogels for chemotherapeutic delivery. Nano. Lett. 2007, 7(11):3305-3314. 10.1021/nl071521o.
7. Jang S.S., Goddard W.A., Kalani M.Y.S. Mechanical and transport properties of the poly (ethylene oxide)-poly (acrylic acid) double network hydrogel from molecular dynamic simulations. J. Phys. Chem. B. 2007, 111:1729-1737. 10.1021/jp0656330.
8. Ladet S.B., Laurent D., Domard A. Multi-membrane hydrogels. Nature 2008, 452:76-79. 10.1038/nature06619.
9. Lamm M.H., Chen T., Glotzer S.C. Simulated assembly of nanostructured organic/inorganic networks. Nano. Lett. 2003, 3(8):989-994. 10.1021/nl034090s.
10. Lee S.G., Brunello G.F., Jang S.S., Bucknall D.G. Molecular dynamics simulation study of P (VP - i co / i - HEMA) hydrogels. Effect of water content on equilibrium structures and mechanical properties. Biomaterials 2009, 30(30):6130-6141. 10.1016/j.biomaterials.2009.07.035.
11. Lee O.S., Cho V., Schatz G.C. Modeling the self-assembly of peptide amphiphiles into fibers using coarse-grained molecular dynamics. Nano. Lett. 2012, 12(9):4907-4913. 10.1021/nl302487m.
12. Marrink S.J., de-Vries A.H., Mark A.E. Coarse grained model for semiquantitative lipid simulations. J. Phys. Chem. B. 2004, 108(2):750-760. 10.1021/jp036508g.
13. Marrink S.J., Risselada H.J., Yefimov S., Tieleman D.P., de Vries A.H. The MARTINI force field. coarse grained model for biomolecular simulations. J. Phys. Chem. B. 2007, 111:7812-7824. 10.1021/jp071097f.
14. Nowak A.P., Breedveld V., Pakstis L., Ozbas B., Pine D.J., Pochan D., Deming T.J. Rapidly recovering hydrogel scaffolds from self-assembling diblock copolypeptide amphiphiles. Nature 2002, 417:424-428. 10.1038/417424a.
15. Peppas N.A., Huang Y., Torres-Lugo M., Ward J.H., Zhang J. Physicochemical foundations and structural design of hydrogels in medicine and biology. J. Annu. Rev. Biomed. Eng. 2000, 2:9-29. 10.1146/annurev.bioeng.2.1.9.
16. Peppas N.A., Hilt J.Z., Khademhosseini A., Langer R. Hydrogels in biology and medicine. from molecular principles to bionanotechnology. Adv. Mater. 2006, 18(11):1345-1360. 10.1002/adma.200501612.
17. Rappe A.K., Goddard W.A. Charge equilibration for molecular dynamics simulations. J. Phys. Chem. 1991, 95(8):3358-3363. 10.0022-3645/91/2095-335802.50.
18. Rudd R.E., Broughton J.Q. Coarse-grained molecular dynamics and the atomic limit of finite elements. Phys. Rev. B. 1998, 58(10):R5893. 10.1103/PhysRevB.58.R5893.
19. Salahshoor H., Rahbar N. Nano-scale fracture toughness and behavior of graphene/epoxy interface. J. Appl. Phys. 2012, 112(2):23510-23516. 10.1063/1.4737776.
20. Salahshoor H., Tootkaboni M.P., Rahbar N. Nanoscale structure and mechanical properties of cross-linked hydrogels. J. Nanomech. Micromech. 2013, A4014007-1. 10.1061/(ASCE)NM.2153-5477.0000091.
21. Scocchi G., Posocco P., Fermeglia M., Pricl S. Polymer-clay nanocomposites. a multiscale molecular modeling approach. J. Phys. Chem. B. 2007, 111:2143-2151. 10.1021/jp067649w.
22. Sontjens S.H.M., Nettles D.L., Carnahan M.A., Setton L.A., Grinstaff M.W. Biodendrimer-based hydrogel scaffolds for cartilage tissue repair. Biomacromolecules 2006, 7(1):310-316. 10.1021/bm050663e.
23. Sreenivasachary N., Lehn J.M. Gelation-driven component selection in the generation of constitutional dynamic hydrogels based on guanine-quartet formation. Proc. Natl. Acad. Sci. U.S.A. 2005, 102(17):5938-5943. 10.1073/pnas.0501663102.
24. Sun H. COMPASS. An ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. J. Phys. Chem. B. 1998, 102(38):7338-7364. 10.1021/jp980939v.
25. Sun H., Ren P., Fried J.R. The COMPASS force field. parameterization and validation for phosphazenes. Comput. Theor. Polym. Sci. 1998, 8(1):229-246. 10.1016/S1089-3156(98)00042-7.
26. Tamai Y., Tanak H., Nakanishi K. Molecular dynamics study of polymer-water interaction in hydrogels. 1. Hydrogen-bond structure. Macromolecules 1996, 29(21):6750-6760. 10.1021/ma951635z.
27. Theodorou D.N., Suter U.W. Detailed molecular structure of a vinyl polymer glass. Macromolecules 1985, 18:1467. 10.1021/ma00149a018.
28. Tozzini V. Coarse-grained models for proteins. Curr. Opin. Struct. Biol. 2005, 15(2):144-150. 10.1016/j.sbi.2005.02.005.
29. Wallace E.J., Sansom M.S.P. Carbon nanotube/detergent interactions via coarse-grained molecular dynamics. Nano. Lett. 2007, 7(7):1923-1928. 10.1021/nl070602h.
30. Wichterle O., Lim D. Hydrophilic gels for biological use. Nature 1960, 185:117-118. 10.1038/185117a0.
31. Wu C., Xu W. Atomistic molecular modelling of crosslinked epoxy resin. Polymer 2006, 47:6004-6009. 10.1016/j.polymer.2006.06.025.
32. Wu Y., Joseph S., Aluru N.R. Effect of cross-linking on the diffusion of water, ions, and small molecules in hydrogels. J. Phys. Chem. B. 2009, 113(11):3512-3520. 10.1021/jp808145x.