Theoretische Untersuchung elektrostatischer Effekte auf die kritische Lösungsmitteltemperatur von thermosensitiven, statistischen Copolymeren
Zusammenfassung der Projektergebnisse
The key achievements of this project can be summarized as follows. Based on a combination of experiments and atomistic and coarse-grained computer simulations, we have developed relatively simple mean field equations that can be readily applied to predict the influence of charge copolymerization and ion-specific screening on the coil-to-globule transition (or critical solution temperature) of charged thermoresponsive copolymers. These developments can be used as design rules for the development of polymer-based soft functional materials, where switching, stimuli-response and adaptivity play key roles for function. The developed models were tested successfully either versus the experiments of our partners or versus monomer- and ion-resolved coarse-grained computer simulations devised and conducted by ourselves. Additionally to move more into the chemical specificity of responsive polymers a new temperature-dependent Hamiltonian was developed for the case of polyethylene glycole (PEG) which is a popular polymer in various architectures nowadays for soft material design. Analogous systematic treatments for other responsive and charged polymers in future modeling efforts may lead to a comprehensive set of coarse-grained building blocks for charges responsive copolymers with which possibly industrially relevant materials can be modeled on large scales with large benefit for material design and process optimization.
Projektbezogene Publikationen (Auswahl)
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Thermodynamic description of the LCST of charged thermosensitive copolymers. Macromolecules 47, 2096 (2014)
J. Heyda, S. Soll, J. Yuan, and J. Dzubiella
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Tuning the critical solution temperature of polymers by copolymerization. J. Chem. Phys. 143, 243119 (2015)
B. Schulz, R. Chudoba, J. Heyda, and J. Dzubiella
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A temperature-dependent implicit solvent model of polyethylene glycole in aqueous solution. J. Chem. Theo. Comp. 13, 6317 (2017)
R. Chudoba, J. Heyda, and J. Dzubiella
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Beyond the Hofmeister Series: Ion Specific Effects on Proteins and Their Biological Functions. J. Phys. Chem. B 121, 1997 (2017)
H. J., Okur, J. Hladílková, K. Rembert, J. Heyda, J. Dzubiella, P. Cremer, and P. Jungwirth
