Mesoscale modeling of phase transition dynamics of thermoresponsive polymers
Chemical Physics
2015-04-28 v1 Materials Science
Computational Engineering, Finance, and Science
Computational Physics
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.
Keywords
Cite
@article{arxiv.1504.07094,
title = {Mesoscale modeling of phase transition dynamics of thermoresponsive polymers},
author = {Zhen Li and Yu-Hang Tang and Xuejin Li and George Em Karniadakis},
journal= {arXiv preprint arXiv:1504.07094},
year = {2015}
}
Comments
Manuscript submitted to Chemical Communications