Simulation Study on Temperature-Sensitive Mechanism of PNIPAM Hydrogels

Computer simulation technique is used for establishment of the temperature-sensitive poly(N-isopropyl acrylamide) (PNIPAM) hydrogel monomer model and optimisation of the molecular models. To understand deeply the mechanism of volume phase transition, interactions of intramolecular and intermolecular in the gels and changes in molecular structure before and after volume phase transition were simulated with the quantum chemistry and molecular dynamics. The obtained novel mechanistic insights should be valuable for not only future rational design of more efficient temperature-sensitive hydrogel but also understanding the general reaction mechanism of volume phase transition.