Soft Matter Theory Group

The Soft Matter Theory Group, headed by professor Filip Uhlík, is a part of the Department of Physical and Macromolecular Chemistry of the Charles University in Prague. Our interdisciplinary research very much sits at the interface between physics and chemistry of macromolecules and biomacromolecules. It includes study of solutions of both synthetic and biological macromolecules; their thermodynamic and kinetic properties, such as self assembly, aggregation, diffusion, etc.

If you are interested in joining our group, as a graduate or undergraduate student, or as a postdoctoral fellow, please see the student topics section.

 

  • Mean field analytiacal and numerical modelling
  • Langevin dynamics
  • Hybrid Monte-Carlo
  • Hartree–Fock 
  • Density functional methods

People of the Group

Filip Uhlík
Prof. RNDr., Ph.D.

Associate professor

Lucie Nová
Ing., Ph.D.

Assistant professor

Oleg Rud
Ph.D.

Researcher

Peter Illés
Bc.

Master student

Matěj Lang
Bc.

Master student

Iryna Morozova

Bachelor student

Adam Zahradník

Bachelor student

Juraj Tkáč

Bachelor student

Research Topics

Coarse-grained protein models

  • coarse-grained protein models

Simulations of polyelectrolytes

  • polyelectrolyte solutions and gels
  • linear and branched polyelectrolytes
  • star-like, comb-like architectures
  • polyelectrolyte gels (infinite networks)
  • dissociation of weak polyelectrolytes and polyampholytes
 

Mean field modelling of polymers

  • Scheutjenes-Fleer Self-Consistent Field Theory (SF-SCF)
  • Hybrid SCF - Monte Carlo modelling
 

Quantum chemistry

  • Endohedral fullerenes
  • Quantum Monte Carlo simulations
 

Selected Publications

E. B. Zhulina, F. Uhlik, and O. V. Borisov,
Scaling Theory of Hairy Polymer Gels with Semiflexible Strands
Macromolecules, 57(14), 2024

DOI, BibTeX

Z. Slanina, F. Uhlík, T. Akasaka, X. Lu, and L. Adamowicz,
A Computational Characterization of CH4@C60
Inorganics, 12(3), 2024

DOI, BibTeX

Z. Slanina, F. Uhlik, X. Lu, T. Akasaka, and L. Adamowicz,
H2O&;HF@C70: Encapsulation Energetics and Thermodynamics
Inorganics, 11(3), 2023

DOI, BibTeX

P. Kosovan, J. Landsgesell, L. Nova, F. Uhlik, D. Beyer, P. M. Blanco, R. Stano, and C. Holm,
Reply to the ‘Comment on “Simulations of ionization equilibria in weak polyelectrolyte solutions and gels”’ by J. Landsgesell, L. Nová, O. Rud, F. Uhlík, D. Sean, P. Hebbeker, C. Holm and P. Košovan, Soft Matter, 2019, 15, 1155–1185
Soft Matter, 19, 2023

DOI, BibTeX

A. D. Kazakov, V. M. Prokacheva, O. V. Rud, L. Nova, and F. Uhlik,
Modeling the Phase Transition in Hydrophobic Weak Polyelectrolyte Gels under Compression
Gels, 9(3), 2023

BibTeX

F. Uhlik, O. V. Rud, O. V. Borisov, and E. B. Zhulina,
Hairy Gels: A Computational Study
Gels, 8(12), 2022

DOI, BibTeX

M. Laktionov, L. Nova, and O. V. Rud,
Water Desalination Using Polyelectrolyte Hydrogel: Gibbs Ensemble Modeling
Gels, 8(10), 2022

DOI, BibTeX

L. Nova, and F. Uhlik,
Salt Counterion Valency Controls the Ionization and Morphology of Weak Polyelectrolyte Miktoarm Stars
Macromolecules, 55(14), 6247-6259, 2022

DOI, BibTeX

O. V. Rud, A. D. Kazakov, L. Nova, and F. Uhlik,
Polyelectrolyte Hydrogels as Draw Agents for Desalination of Solutions with Multivalent Ions
Macromolecules, 55(5), 2022

DOI, BibTeX

B. Dong, Y. Yu, Z. Slanina, F. Wang, Y. Lian, F. Uhlik, and L. Feng,
Ho2C2 Cluster with Flexible Configurations inside a Large C2(61)-C92 Cage
Inorganic Chemistry, 61(1), 2022

DOI, BibTeX

V. M. Prokacheva, O. V. Rud, F. Uhlik, and O. V. Borisov,
Phase transition in hydrophobic weak polyelectrolyte gel utilized for water desalination
Desalination, 511, 2021

DOI, BibTeX

O. V. Rud, J. Landsgesell, C. Holm, and P. Košovan,
Modeling of weak polyelectrolyte hydrogels under compression - Implications for water desalination
Desalination, 506, 2021

DOI, BibTeX

D. Han, Q. Yuan, Z. Slanina, X. Tang, S. Yi, D.-Y. Zhou, F. Uhlik, and L. Feng,
Enhancing Built-In Electric Field and Defect Passivation through Gradient Doping in Inverted CsPbI 2 Br Perovskite Solar Cells
RRL Solar, 5(1), 2000629, 2021

DOI, BibTeX

A. D. Kazakov, V. M. Prokacheva, F. Uhlík, P. Košovan, and F. A. M. Leermakers,
Computer modeling of polymer stars in variable solvent conditions: a comparison of MD simulations, self-consistent field (SCF) modeling and novel hybrid Monte Carlo SCF approach
Soft Matter, 17, 580-591, 2020

DOI, BibTeX

J. Landsgesell, P. Hebbeker, O. Rud, R. Lunkad, P. Košovan, and C. Holm,
Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning
Macromolecules, 53(8), 2020

DOI, BibTeX

V. M. Prokacheva, O. V. Rud, F. Uhlík, and O. V. Borisov,
Intramolecular micellization and nanopatterning in pH- and thermo-responsive molecular brushes
Soft Matter, 16(1), 2020

DOI, BibTeX

J. Landsgesell, L. Nová, O. Rud, F. Uhlík, D. Sean, P. Hebbeker, C. Holm, and P. Košovan,
Simulations of ionization equilibria in weak polyelectrolyte solutions and gels
Soft Matter, 15(6), 2019

DOI, BibTeX

R. Fernandez-Alvarez, L. Nová, F. Uhlík, S. Kereïche, M. Uchman, P. Košovan, and P. Matějíček,
Interactions of star-like polyelectrolyte micelles with hydrophobic counterions
Journal of Colloid and Interface Science, 546, 2019

DOI, BibTeX

Z. Slanina, F. Uhlík, L. Feng, T. Akasaka, X. Lu, and L. Adamowicz,
Calculations of the Lu3N@C80 two-isomer equilibrium
Fullerenes, Nanotubes and Carbon Nanostructures, 27(5), 2019

DOI, BibTeX

O. Rud, O. Borisov, and P. Kosovan,
Thermodynamic model for a reversible desalination cycle using weak polyelectrolyte hydrogels
Desalination, 442, 2018

DOI, BibTeX

A. Murmiliuk, P. Košovan, M. Janata, K. Procházka, F. Uhlík, and M. Štěpánek,
Local pH and Effective pK of a Polyelectrolyte Chain: Two Names for One Quantity?
ACS Macro Letters, 7(10), 2018

DOI, BibTeX