Laboratories

Modelling of physical processes on computers links theoretical knowledge with experimental observations.

Students are welcome - projects offer numerous partial goals suitable for students' theses

Researchers and students carry out molecular computer simulations:

We use equilibrium and non-equilibrium molecular dynamics (MD) to study interactions of molecules. Students study interactions of molecules with surfaces and adsorption of molecules, dynamics and prediction of nonlinear-optics signals generated at interfaces.
When needed, these simulations are combined with ab initio quantum calculations, which yield interaction parameters used subsequently in molecular simulations of systems of sizes typically from thousands to hundred of thousands of atoms.
The results of simulations are being compared with theory (theory of electric double-layer), experiments (X-ray diffraction, surface titration, adsorption experiments, second harmonics generation) and quantum calculations (ab initio calculations, quantum dynamics).

Our papers investigating electrokinetic phenomena, determination of  zeta potential and surface potential

Master theses
2009-2011 Bc. Hynek Hanke: „Molekulární simulace rozhraní voda – rutil", MFF UK Praha, obor Biofyzika a chemická fyzika
2012-2014 Bc. Hana Barvíková: „Studium interakcí organické hmoty a jejích složek pomocí molekulární dynamiky“, Jihočeská univerzita, Přírodovědecká fakulta, obor Biofyzika
2014-2016 Bc. Tomáš Krejsa: „Využití GPU v programu Gromacs", Jihočeská univerzita, Přírodovědecká fakulta, obor Aplikovaná informatika
2020-2022 Bc. Patrik Musil: „Výpočet vibračních SFG spekter z molekulárně dynamických simulací", Jihočeská univerzita, Přírodovědecká fakulta, obor Fyzikální měření a modelování

Ph.D. disertations
2009-2013 Mgr. Stanislav Pařez: „Počítačové simulace rozhraní pevných látek a kapalin“, VŠCHT Praha, Fakulta chemicko-inženýrská, obor Fyzikální chemie
2010-2016 Ing. Ondřej Kroutil: „Molecular modeling of biomolecules – surface interactions“, Jihočeská univerzita, Přírodovědecká fakulta, obor Biofyzika
2016-2020 MSc. Denys Biriukov: „Application of Electronic Continuum Correction to Molecular Simulations of Nano/Bio Interfaces“, Jihočeská univerzita, Přírodovědecká fakulta, obor Biofyzika
2022– Antoine Djeukeng Momo, M.Sc.: “Capacitive Deionisation: Insights from Molecular Modelling”
2022– Nijat Shukurov, M.Sc.: “Computer modeling of nonlinear optics signals at interfaces”
2022– Mgr. Patrik Musil: “Computer modeling of nonlinear optics signals at interfaces”

Recent projects:
2022-2024 “Computer modeling of nonlinear optics signals at interfaces”, Czech Science Foundation, 22-02972S
2021-2024 “Capacitive Deionisation: Insights from Molecular Modelling”, Czech Science Foundation, 21-27338S

The main aim of the Laboratory of Acoustic and Electronics is the sound signal processing. We cooperate with colleagues of IT Institute (UAI) and Faculty of Education (PF).

We also focus on sound and building design. The sound analyzers  Bruel &Kjaer 2250 are used as well as other supplementary tools.