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Issue 10, 2019
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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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Article information


Submitted
17 Nov 2018
Accepted
11 Jan 2019
First published
11 Jan 2019

J. Mater. Chem. B, 2019,7, 1652-1673
Article type
Review Article

Understanding hydrogelation processes through molecular dynamics

J. V. Alegre-Requena, C. Saldías, R. Inostroza-Rivera and D. Díaz Díaz, J. Mater. Chem. B, 2019, 7, 1652
DOI: 10.1039/C8TB03036G

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