Computer-based research offered to B.Sc., Mgr. and PhD students and to postdocs

Project supervisor: Prof. Karel Procházka

Computer-based simulations aimed at the elucidation and molecular interpretation of phase equilibria and the conformational behavior of frustrated polymers under confinement, and at the understanding of the self-assembly and co-assembly of polymer systems

The project (suitable for the research of several students of all stages and also for postdocs) assumes systematic computer studies of complex polymer systems investigated by experimentalists in our and in other cooperating groups (listed in the project above). Simulation methods will comprise (i) coarse-grained molecular dynamics, particularly the dissipative particle dynamics (DPD) and lattice Monte Carlo (MC) simulations. Special attention will be paid to the behavior of polymers and to their association at interfaces and in confined media. Results of simulations will be compared with experimental data and used for their interpretation at the molecular level.

The lead picture is a snapshots of the simulation box which illustrate the solubilization of an insoluble homopolymer D (black) in cores of nanoparticles formed by the electrostatic co-assembly of a copolymer AB, composed of a positively charged polyelectrolyte block A (containing the quaternary amine - red) and a neutral water soluble block B (polyethylene oxide - three times longer than A - green), with a negatively charged homopolymer C (poly(methacrylic acid) of the same length as A - blue). The upper row shows the co-assembled nanoparticles and the bottom row show only their insoluble cores. (a) The particles without solubilized chains D. (c) the particles containing the solubilized chains D (of the same length as A and C). For more details see: