Project summary


Association of weak polyelectrolytes can be controlled by the variable pH-sensitive ionization of weak acid and base groups. Encapsulation of multivalent molecules in polyelectrolyte-based systems can be controlled by the same means. Release of the cargo molecules can be then triggered by a change of pH. For example, multivalent porphyrin derivatives can be encapsulated in polyelectrolyte micelles or interpolyeletrolyte complexes. Using coarse-grained molecular simulations, we will predict electrostatically controlled interactions in theses systems. The simulations will be used to guide experimental optimization of self-assembled polyelectrolyte systems investigated by the experimental team within the Soft Matter research group. The ultimate goal is to achieve rational design of these systems using a combination of simulations and experiments.

The prospective candidate should perform coarse-grained simulations of polyelectrolytes and interpolyelectrolyte complexes interacting with multivalent ions, and focused on ionization equilibria. He/she will use the open source simulation package Espresso [], and will implement data analysis routines for the specific problems investigated here. A contribution to development of the simulation package is also foreseen.

Current research grants of the group

Czech Science Foundation grant 19-10429S

Profile of an ideal candidate

MSc. or equivalent in Chemistry, Physics or a related field (required), good knowledge of English, background in Statistical Mechanics, Soft Matter, and Polymer Science. Experience with molecular simulations, programming and Linux.

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