Speaker
Dr
Jan Heyda
(University of Chemistry and Technology, Prague)
Description
Thermoresponsive polymers are very perspective materials, however, their utilization on theoretical grounds is currently limited, due to their unusual physico-chemical behavior, which possesses many challenges during the model development.
In this contribution, we have developed an accurate parameterization of thermoresponsive polymer PNIPAM, which allows atomistic computer simulations in the broad temperature range. Most importantly, near the critical point, where the polymer is extremely sensitive to external stimuli.
Large-scale, replica-exchange molecular dynamics simulations allowed to extract and analyze thermodynamic properties of the polymer in water and in aqueous solutions of salts.
The results were compared with in-house calorimetry experiments. The interpretation is performed via the thermodynamic model, which connects the macroscopic thermodynamics with salt excess or depletion from polymer vicinity.
Primary author
Dr
Jan Heyda
(University of Chemistry and Technology, Prague)
Co-authors
Mr
Adam; Bc. Kovalcik
(University of Chemistry and Technology, Prague)
Dr
Daniel Ondo
(University of Chemistry and Technology, Prague)
Mr
Denis Zadrazil
(University of Chemistry and Technology, Prague)
Mr
Vladimir; Mgr. Ing. Palivec
(University of Chemistry and Technology, Prague)
