Author(s)

Wencao Wang

Corresponding Author

Wencao Wang

Abstract

Hydrogels play a pivotal role in numerous advanced applications. Due to their structural and functional similarities to natural extracellular matrices, they serve as cellular scaffolds that promote cell growth, proliferation, and differentiation, thereby enabling tissue repair and regeneration. However, their mechanical properties often limit their practical applications. Enhancing the mechanical properties of hydrogels is a key issue in unlocking their practical application potential. Simulating and analyzing the mechanical properties of hydrogels facilitates the synthesis of hydrogels with superior mechanical performance. This study selected polyethylene oxide/polyacrylic acid (PEO/PAA) dual-network hydrogels as the research subject, performing theoretical calculations on the PEO/PAA ratio during synthesis to optimize the mechanical properties of this dual-network hydrogel. Specifically, this study systematically investigated the optimization of mechanical properties in PEO/PAA dual-network hydrogels by adjusting two key molecular parameters—degree of polymerization and molecular ratio. Stress-strain behavior under uniaxial tensile conditions was evaluated through molecular dynamics simulations and mechanical analysis based on the virial theorem. Results indicate that optimal mechanical properties are achieved when PEO polymerization degree is 30 and PAA polymerization degree is 70, yielding a peak stress of 0.92 GPa at 300% strain. Furthermore, a PEO:PAA molar ratio of 5:9 was identified as the most effective formulation, exhibiting superior strength and toughness compared to other formulations due to ideal interpenetrating networks and energy dissipation mechanisms. These findings provide key insights and practical guidelines for the rational design of high-performance dual-network hydrogels, advancing their application in load-bearing environments such as tissue engineering and soft robotics.

Keywords

hydrogel, mechanical properties, optimization, simulation calculation