Multiscale modeling and simulations of responsive polymers

Stimuli-responsive polymers can undergo structural changes with the variation of environmental conditions, namely pH, temperature, solvent, salt ionic strength, photo field, electrical field, and so on. In recent years, stimuli-responsive polymers have attracted extensive attention due to their smart responsive behaviors; they were widely applied as drug delivery carrier, coating, membrane, artificial organs, sensor materials, and so on. Here, we systematically review the computational progresses of stimuli-responsive polymers. Firstly, different scale simulation methods are introduced, including all-atom molecular dynamics (AAMD), coarse-grained molecular dynamics (CGMD), dissipative particle dynamics (DPD), Monte Carlo (MC) and theoretical methods. AAMD was usually adopted to study single chain behaviors of stimuli-responsive polymers; whereas for larger block copolymers and blended systems, CGMD, DPD, MC, and theoretical methods are more suitable methods. Then, recent simulation progresses in studying the conformation transitions of stimuli-responsive polymers are summarized, including simulations of pH, temperature, solvent and photo-responsive polymers. The multiscale modelling and simulations of stimuli-responsive polymers could provide molecular mechanism and theoretical guidance for designing smart materials.