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Effect of ph changes on thermal and mechanical properties of polyacrylamide hydrogel using molecular dynamics simulation

Authors :

Narges Karimzadeh Dehkordi¹

1- آزاد اسلامی واحد شهرکرد

Keywords :

Hydrogel،Molecular Dynamics،Ultimate Strength،Heat Flux،Thermal Conductivity،pH-responsive Hydrogels،Final Strength

Abstract :

Hydrogels are three-dimensional polymer grids with cross-links that enable them to imbibe significant amounts of water or biological aqueous without dissolving. Natural hydrogels are particularly appealing compared to factitious ones due to their diversity, plenty, frugal, non-poisonous, and biocompatibility. This research probes the impact of pH variations on the thermal and mechanical properties of polyacrylamide hydrogel through molecular dynamics simulations. simulations were conducted using the Lamps software. Prior to examining the final manner of the atomic samples, the balance state was assessed by analyzing changes in thermodynamic items, including temperature, kinetic energy, potential energy, and total energy. From a numerical perspective, the kinetic and potential energy amounts in the forward simulation converged to 12532 and -43 kcal, respectively, after 10 nanoseconds. As the pH of the simulated atomic samples increased, the values related to the intake of water molecules rose, enhancing the mechanical and thermal properties of the samples, with the final strength and thermal conductivity coefficient reaching 0.0359 MPa and 0.62 W/m·K.