Theoretical investigation of charge effects on the critical solution temperature of thermosensitive, random copolymers

• Applicant: Professor Dr. Joachim Dzubiella
• Subject Area: Experimental and Theoretical Physics of Polymers
• Term: from 2013 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 241584065

• Final Report Year: 2018

Final Report Abstract

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.

Publications

• Thermodynamic description of the LCST of charged thermosensitive copolymers. Macromolecules 47, 2096 (2014)
  Heyda, Jan; Soll, Sebastian; Yuan, Jiayin & Dzubiella, Joachim
  
• Tuning the critical solution temperature of polymers by copolymerization. J. Chem. Phys. 143, 243119 (2015)
  Schulz, Bernhard; Chudoba, Richard; Heyda, Jan & Dzubiella, Joachim
  
• A temperature-dependent implicit solvent model of polyethylene glycole in aqueous solution. J. Chem. Theo. Comp. 13, 6317 (2017)
  Chudoba, Richard; Heyda, Jan & Dzubiella, Joachim
  
• Beyond the Hofmeister Series: Ion Specific Effects on Proteins and Their Biological Functions. J. Phys. Chem. B 121, 1997 (2017)
  Okur, Halil I.; Hladílková, Jana; Rembert, Kelvin B.; Cho, Younhee; Heyda, Jan; Dzubiella, Joachim; Cremer, Paul S. & Jungwirth, Pavel