Coarse-grained simulation study of dual-stimuli-responsive nanogels

In this work, the swelling of pH- and temperature-sensitive [poly(2-(diethylamino) ethyl) methacrylate]-based nanogels has been analyzed with the help of coarse-grained simulations employed in the last decade for polyelectrolyte gels. This computational approach, which is based on particle-particle interactions between polymer units, constitutes an alternative to thermodynamic formalisms. Polymer-polymer hydrophobic forces are accounted for in the model through a solvent-mediated interaction potential whose depth increases with temperature. This model qualitatively captures the swelling behavior of such nanogels when their degree of protonation varies from 0 to 1 without requiring changes in the potential parameters. In addition, our study quantitatively reveals that [poly(2-(diethylamino) ethyl) methacrylate]-based particles are more hydrophobic than those based on poly(N-isopropylacrylamide).