Mesoscale modeling of phase transition dynamics of thermoresponsive polymers†
Zhen Li,Yu-Hang Tang,Xuejin Li,George Em Karniadakis
Chemical Communications Pub Date : 06/04/2015 00:00:00 , DOI:10.1039/C5CC01684C
Abstract

We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient behavior of polymer precipitation from solvent, but also the energy variation associated with the phase transition process. Simulations provide dynamic details of the thermally induced phase transition and confirm two different mechanisms dominating the phase transition dynamics. A shift of endothermic peak with concentration is observed and the underlying mechanism is explored.

Graphical abstract: Mesoscale modeling of phase transition dynamics of thermoresponsive polymers