The thiol–norbornene cross–linked
poly(vinyl
alcohol)
(PVA) “click” hydrogel is a synthetic and sustainable
polymer chain that is widely used in the biomedical field. Molecular
dynamics simulations are invoked to measure the hydrogel’s
transport and structural properties that cannot be measured precisely
by experimental techniques. There are three different forms of thiol–norbornene
cross–linked PVA “click” hydrogel models constructed
by replicating a representative unit cell of cross–linked PVA
chains and immersing it into an aqueous environment. Additionally,
the dynamics is compared with the movement of the PVA hydrogel in
water. The AMBER14SB force field is utilized to describe the interatomic
interactions. The system’s dynamic behavior is achieved in
the grand canonical ensemble and the isobaric isothermal ensemble.
The dynamics of the system exposes the vital role played by norbornene
in securing the stability of PVA polymer chains, thus contributing
significantly to the overall robustness of the hydrogel. Delving into
the structural analysis of the radial distribution function provides
insights into the emergence of compact clusters, where interactions
between PVA polymer chains and water drive their formation. The PVA
hydrogel functionalizes with norbornene and exhibits a superior swelling
ratio compared with the other variant hydrogels considered here owing
to the freezing water phenomenon. Conversely, the swelling ratio of
the cross–linked PVA hydrogel diminishes due to the intricate
process of structural self–assembly. Consequently, the cohesive
force within the cross–linked PVA hydrogel structure intensifies,
highlighting the profound influence of bolstered hydrogen bonding.
The exploration from this study provides valuable insights into the
behavior of thiol–norbornene “click” PVA hydrogels
and the importance of chemical cross–linking. The thiol–norbornene
“click” PVA hydrogel holds tremendous potential for
applications across diverse scientific domains, heralding a new era
of possibilities.
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