Mesoscale modeling of phase transition dynamics of thermoresponsive polymers

TL;DR

This paper introduces a mesoscopic model for thermoresponsive polymers that accurately captures phase transition dynamics and energy changes during the process, revealing two dominant mechanisms and concentration effects.

Contribution

The study presents a non-isothermal, energy-conserving mesoscopic model that simulates phase transition dynamics of thermoresponsive polymers with detailed energy and mechanism insights.

Findings

Identifies two mechanisms dominating phase transition dynamics

Observes shift of endothermic peak with concentration

Confirms energy conservation in simulations

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.