Enlightenment the dynamic behavior of norbornene–modified ’click’ 4–arm polyethylene glycol hydrogel: Delving into framework properties and transport properties through molecular dynamics simulations

The thiol-norbornene cross-linked 4-arm Polyethylene Glycol (PEG) ’click’ hydrogel is a synthetic, sustainable, and bio-inspired polymer extensively used in biomedical applications. Experimental techniques are widely used to study this system, whereas all-atom molecular dynamics simulations, which offer insight into the dynamic behaviours of the system, are never used to study this system. Three models of thiol-norbornene cross-linked PEG ’click’ hydrogel and a base PEG hydrogel are crafted. It is immersed in water to study its structural and transport properties. Structural properties are analysed through root-mean-square deviation (RMSD), radial distribution function (RDF), hydrogen bonds (H-bond), and stress–strain behavior. The RMSD reveals that the norbornene component enhances hydrogel stability compared to the base model. The RDF illustrates interactions between oxygen in PEG chains and water. H-bond results underscore PEG’s strong H-bond acceptance. The norbornene-functionalized crosslinked PEG hydrogel displays maximum H-bonding. It demonstrates a superior swelling ratio attributed to freezing and non-freezing water effects, indicating high stability and potential suitability for applications. Mean square displacements (MSD) unveil the diffusion coefficients of the hydrogel. The base hydrogel model shows the diffusive behavior, and the diffusion coefficient is 1.97 × 10^-10 m²/s. The base model has the highest MSD value compared to other systems. The thiol-norbornene crosslinked click hydrogel has the highest Young’s modulus, which signifies the stiffness of the material. Findings illuminate thiol-norbornene ’click’ PEG hydrogel behaviour, emphasising chemical cross-linking’s crucial role in advanced biomedical applications.