Understanding hydrogelation processes through molecular dynamics

Juan V. Alegre-Requena; César Saldías; Ricardo Inostroza-Rivera; David Díaz Díaz


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.

Más información

Título de la Revista: J. Mater. Chem. B,
Volumen: 7
Editorial: RSC
Fecha de publicación: 2019
Página de inicio: 1652
Página final: 1673
Idioma: English
Financiamiento/Sponsor: Fondecyt