GUO Hongyu, CUI Jieming, SUN Delin, et al. Dissipative particle dynamics simulation on phase behavior of thermo-responsive amphiphilic copolymer PCL-PNIPAM-PCL[J]. CIESC Journal, 2012, (11): 3707-3715.
Dissipative particle dynamics(DPD)simulation was performed to study the microphase separation and self-assembly dynamics of thermo-responsive amphiphilic triblock copolymer PCL16-PNIPAM63-PCL16 in aqueous solution.The effects of temperature and volume fraction of the copolymer on its phase behavior were investigated.The simulation results showed that different self-assembly morphologies
such as sphere
cylinder
laminar etc.
could be obtained by varying the volume fraction of the copolymer.Besides
it was found that temperature had a remarkable effect on the copolymer phase behavior in dilute solution.When temperature was low
a stable spherical core-shell micelle could be obtained with PCL as its core and PNIPAM as its shell.However
with the increase of temperature to a specific value
it was clearly seen that the spherical core-shell micelle formed at a low temperature changed to a multicompartment micelle whose surface was covered by several discontinuous micro-domains formed by PCL.This thermo-responsive phenomenon was captured in DPD simulation for the first time.Moreover
the lower critical solution temperature(LCST)obtained from the simulation was in good agreement with that determined by experiment.A more detailed explanation was given to illustrate this thermo-responsive phenomenon.This work demonstrated that dissipative particle dynamics could be used to study the influence of temperature and to reveal the mechanism and general rule of the phase behavior of thermo-sensitive amphiphilic block copolymers.