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Simulations of weak polyelectrolytes: interplay of acid-base equilibria, ion correlations and polymer topology

Applicant Professor Dr. Christian Holm, since 3/2015
Subject Area Experimental and Theoretical Physics of Polymers
Term from 2014 to 2020
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 249041160
 
Final Report Year 2021

Final Report Abstract

In summary, we developed several novel methods to treat the ionization equilibrium in weak groups and gained important knowledge on fundamental aspects of the behavior of weak polyelectrolytes of different architecture in equilibrium with a reservoir of fixed salt and pH condition. Our investigation of weak polyelectrolytes lead to interesting new findings and developments of numerical methods. The collaboration between the groups of F. Uhlík and P. Košovan and the group of Prof. Holm was very productive and will be continued in a new DFG-GARC proposal that has generously been funded recently.

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