Project summary

Polyelectrolytes are materials widely used in industrial applications (like as draw agents, or in water-in-salt polyelectrolyte batteries). The properties of weak polyelectrolyte systems vary upon concentration [1], solvent quality [3], pH, ionic strength [2] and salt counterion valency [1,2]. In some cases, even a small change in external conditions can result in vastly different properties of the system. 

In this project we will study very dense polyelectrolyte systems at the conditions approaching polymer melts. We will concentrate on the influence of chain architecture and in particular we will study stars, combs and diamond-like gels. We will also study the influence of salt content and counterion valency on the ionization of the weak polyelectrolyte chains under the conditions approaching polymer melt. 

The candidate will perform Monte Carlo/Molecular dynamics simulations of selected dense polyelectrolyte systems with various chain architectures. He/she will use our in-house implementation of Hamiltonian Monte Carlo, but he/she will be also encouraged to write his/her own parts and utilities to the used software. He/she will also participate in developing methods for efficient sampling of the studied systems and thus lowering the simulation computational costs.

Ideal applicant has a background in computational physical chemistry or chemical physics. He/she has hands-on experience with Monte Carlo, Molecular dynamics and coarse-grained models. He/she is experienced in programing, coding and computing using supercomputer facilities. He/she is self-motivated, initiative/commitment and able to schedule his/her tasks.

References: 

  1. Salt Counterion Valency Controls the Ionization and Morphology of Weak Polyelectrolyte Miktoarm Stars,  Lucie Nová and Filip Uhlík, Macromolecules 2022 55 (14), 6247-6259,
    DOI: 10.1021/acs.macromol.2c00133
  2. Multivalent counterions accumulate in star-like polyelectrolytes and collapse the polymer in spite of increasing its ionization, Roman Staňo, LucieNová, Filip Uhlí­k, Peter Košovan, Soft Matter 2020 16 (4) 1047-1055, DOI: 10.1039/C9SM02318F
  3. Interactions of star-like polyelectrolyte micelles with hydrophobic counterions, Roberto Fernandez-Alvarez, Lucie Nová, Filip Uhlík, Sami Kereïche, Mariusz Uchman, Peter Košovan, Pavel Matějíček, Journal of Colloid and Interface Science 2019 546, 371-380, DOI: 10.1016/j.jcis.2019.03.054

Morphologies of weak polyelectrolyte miktoarm stars in mono- and divalent salt solutions, from [1].

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