Effects of Initial Temperature Changes on Swelling Percentage, Mechanical and Thermal Attributes of Polyacrylamide-Based Hydrogels Using the Molecular Dynamics Simulation

Abstract

Polyacrylamide hydrogels are widely used in various applications due to their unique swelling properties and mechanical performance. However, the effect of temperature on their behavior is not well understood. This study's goal is to use the LAMMPS software to do molecular dynamics simulations to examine how temperature affects the thermal characteristics, mechanical strength, and expansion of polyacrylamide hydrogels. As the temperature raised from 300 K to 350 K, the findings show that the elongation of hydrogels rose significantly, from 193.4 % to 224.4 %, due to enhanced water absorption and polymer chain mobility. As the temperature rose, the mechanical strength decreases from 0.0333 MPa to 0.0302 MPa, which is caused by the structure relaxing as the polymer chains got more flexible. Additionally, when the temperature rose, the thermal conductivity and heat flux rose as well, reaching 0.61 W/m·K and 1711 W/m², respectively, as shown by the improved heat transfer. These results have a major influence on the design and development of polyacrylamide hydrogels for use in wound healing, tissue engineering, and drug delivery systems. © 2024