The project team member introduced state-of-the-art techniques for simulation of biologically active molecules in the solid state. He also prepared and led the workshop for students, focusing on practical work with molecular simulation program tools.
B.04 Guest lecture
COBISS.SI-ID: 5030938Vlachy, Vojeslav (Editorial board 2011). Kiev: Institute for Condensed Matter Physics. ISSN 1607324X. [COBISS.SI ID 33562117]
C.04 Editorial board of an international magazine
By the systematic measurements of the heat effects upon dilution and mixing of x,y-ionenes of different hydrophobicity with simple electrolytes we discovered that hydrophobicity of the ionene qualitatively and quantitatively influences the ion-polyion interaction. The ordering in the Hofmeister series may change in such situations.
B.05 Guest lecturer at an institute/university
COBISS.SI-ID: 1681967Conjugated polyelectrolytes are, due to their potential use in different optoelectronic devices and sensors, subject of the intense research. Poly(thiophen3-ylacetic acid) (PTAA) is a promising polymer of this class, however, despite of numerous prospective applications little is known about its fundamental properties in solutions. The changes of UV/vis spectra of aqueous solutions of PTAA alkali salts were monitored. For aqueous alkali salt solutions of PTAA, changes of UV/Vis spectra with time were noticed. Some of these spectra evolutions resemble those attributed to conformational changes observed during PTAA neutralizations. Osmotic coefficients, apparent molar volumes, heats of dilution, molar conductivities, and transference numbers were determined for “aged” aqueous alkali salts solutions at 25 °C. Results indicate that alkali salts (Li, Na, and Cs) of PTAA behave similarly as other relatively low-molecular-weight polyelectrolytes. In addition, some ion specific effects, deserving more detailed studies, were observed.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 36864005Water is often considered an ordered liquid due to its propensity to form a self hydrogen bonding network. When a solute is added to water, the interactions between water and solute molecules perturb the original structure of water. By means of Molecular Dynamics simulations, we explored - through the metrics of tetrahedral order parameter - how a model water behaves in the neighbourhood of a systematic series of solutes of increasing size and electrostatic interaction magnitude.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 1613359