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Understanding hydrogelation processes through molecular dynamics

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Abstract

Molecular dynamics (MD) is currently one of the preferred techniques employed to understand hydrogelation processes for its ability to include large amounts of atoms in computational calculations, since substantial amounts of solvent molecules are involved in gel formation. MD studies have helped to rationalize experimental outcomes that in many occasions were not well understood based on experimental observations. Additionally, MD has been used to study changes in gel physical properties triggered by variations in reaction conditions or gelator structures. Changes in many physical properties were understood using MD, including molecular diffusion, hydrogel swelling and volume transitions. All the examples gathered in this review might help the reader to discover the current state of the art in MD studies carried out to study hydrogelation processes as well as the pioneering studies that paved the way to introduce MD in the field of gels.

Graphical abstract: Understanding hydrogelation processes through molecular dynamics

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Publication details

The article was received on 17 Nov 2018, accepted on 11 Jan 2019 and first published on 11 Jan 2019


Article type: Review Article
DOI: 10.1039/C8TB03036G
Citation: J. Mater. Chem. B, 2019, Advance Article

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    Understanding hydrogelation processes through molecular dynamics

    J. V. Alegre-Requena, C. Saldías, R. Inostroza-Rivera and D. Díaz Díaz, J. Mater. Chem. B, 2019, Advance Article , DOI: 10.1039/C8TB03036G

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