Open positions in the Soft Matter research group

All positions are available until filled.

PhD positions can be modified to become Master or Bachelor projects

Multiscale modeling of responsive polymer gels
Modeling of solutions of redox-active polymers for applications in redox flow batteries
Modeling of complex polymer systems
Theoretical studies of endohedral fullerenes

Polymeric Nanostructures Containing Boron Compounds

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Multiscale modeling of responsive polymer gels

type of position: PhD (also Master or Bachelor) supervisor: Dr. P. Košovan (contact)

Abstract: This project targets modeling of polymeric gels at different levels of approximation to extend the range of tractable length scales. It combines coarse-grained models using explicit particles with mean-field models based on local density variations to account for local inhomogeneities due to partial collapse of responsive gels or due to irregular crosslinking inherent to most real-world gels. This approach opens up possibilities to study systems which could not be modeled by traditional means. The gola is to validate specific combinations of methods and approximations against explicit particle simulations and then to apply them in order to predicte the structure-property relations in experimentally relevant systems: double-responsive gels, amphiphilic co-networks and irregular gels. The developed methods will be used to support interpretation of specific experiments in external collaboration with several experimental groups.

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Modeling of solutions of redox-active polymers for applications in redox flow batteries

type of position: PhD (also Master or Bachelor) supervisor: Dr. P. Košovan (contact)

Abstract: For efficient exploitation of renewable energy sources such as solar or wind, flexible and scalable energy storage is desired. Redox-flow batteries (RFB) present a promising alternative for such large-scale application. Polymer-based electrolyte solutions have been proposed as an affordable, safe, non-toxic and scalable solution for RFBs [Nature 78, 527 (2015)]. The team lead by Dr. Košovan has recently joined an international collaboration aimed at development of polymer systems for RFB applications. The goal of this PhD project is to employ coarse-grained simulations to study changes in solutions that occur upon charging of polymers due to the applied electric potential. The results will help to understand the relation between the polymer architecture and its energy storage capacity, solubility, and solution viscosity. In collaboration with experimentalists doing synthesis, characterization, and commercial implementation of the studied materials, the simulation results will be used to guide the selection of materials for improved performance.

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Modeling of complex polymer systems

type of position: PhD (also Master or Bachelor) supervisor: Assoc. prof. F. Uhlík

Abstract: Nanostructures based on polymers have numerous applications ranging from electronics to the targeted drug delivery. The development of these applications could be significantly accelerated by the utilization of reliable computer simulations faster and cheaper than experiments. Such simulations, however, require rather sophisticated simulation techniques in order to cover the length and time scales relevant for polymer systems usually together with suitable coarse-grained models. The goal of this PhD project is to contribute to the development of such simulation methods and models together with their applications to some relevant systems, e.g., solutions of branched polyelectrolytes, interpolyelectrolyte complexes or complexes with surfactants. The project will start from the methodology described, e.g., in DOI:10.1039/C6SM00109B, try to extend it for associating systems, apply it to systems of increasing complexity and improve the models from confrontation with experiments.

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Theoretical studies of endohedral fullerenes

type of position: PhD (also Master or Bachelor) supervisor: Assoc. prof. F. Uhlík

Abstract: Endohedral fullerenes, i.e. cage-like hollow carbon molecules with an atom or a small molecule trapped inside, are fascinating species with many unusual properties attractive for applications. With Gd inside they can serve as MRI contrast agents, with a radioactive metal as radiotracers, with N as q-bits in quantum computers, with suitable metal nitrides as materials for organic solar cells, etc. The applications, however, are hindered by many possible combinations of fullerenes and encapsulated species as well as the high costs of preparation of these compounds. For these reasons the theoretical predictions can be particularly valuable. The goal of this PhD project is to provide structural, spectral, thermodynamic and kinetic predictions by methods of quantum chemistry and statistical thermodynamics for some relevant systems, e.g., endohedral metallofullerenes studied experimentally by partner research groups, see DOI: 10.1002/anie.201604121. The improvements of the methodology and a study of the inherently quantum motion of the encapsulated species by, e.g., path-integral Monte Carlo methods is also an option.

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Polymeric Nanostructures Containing Boron Compounds

type of position: PhD supervisor: Dr. P. Matějíček

Abstract: An up-to-date application of boron-containing compounds is far beyond using, for example, boric acid as ophthalmic solution. The current interest of medical chemists is targeted on boron-rich compounds suitable for a treatment of cancers (BNCT), on investigation of carborane compounds as lipophilic pharmacophores, or on a rational design of active molecules based on carboranes and phenylboronic acids. In spite of recent progress, there is still great unexplored potential in nano-research of boron compounds. The PhD-project is aimed at experimental studies of the self-assemblies in solution and in solid state based on polymers with boron-containing moieties or polymeric complexes with low-molar-mass boron compounds with a potential in applications. However, it is still a fundamental research which is targeted on the basic physicochemical principles leading to the hierarchically organized structures based on the unique behavior of boron-containing compounds. We are dealing with both inorganic boron clusters like boranes, carboranes and metallacarboranes, and organic compounds based on phenylboronic acids. Skills in nanochemistry and simple synthetic chemistry are welcomed!
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