Projects / Programmes source: ARIS

Teoretična kemija (Slovene)

Research activity

Code Science Field Subfield
1.04.00  Natural sciences and mathematics  Chemistry   

Code Science Field
P400  Natural sciences and mathematics  Physical chemistry 
Evaluation (rules)
source: COBISS
Researchers (6)
no. Code Name and surname Research area Role Period No. of publicationsNo. of publications
1.  14868  PhD Barbara Hribar Lee  Chemistry  Researcher  2001 - 2003 
2.  06776  PhD Andrej Jamnik  Chemistry  Researcher  2001 - 2003 
3.  18725  Alenka Pogačnik    Researcher  2001 - 2003 
4.  10983  PhD Jurij Reščič  Chemistry  Researcher  2001 - 2003 
5.  19315  PhD Tomaž Urbič  Chemistry  Researcher  2001 - 2003 
6.  02563  PhD Vojeslav Vlachy  Chemistry  Head  2001 - 2003 
Organisations (1)
no. Code Research organisation City Registration number No. of publicationsNo. of publications
1.  0103  University of Ljubljana, Faculty of Chemistry and Chemical Technology  Ljubljana  1626990  10 
Our research program can be divided in four sections. 1. Highly asymmetric electrolytes. Modern methods of statistical-mechanics were applied to systems of molecules with strong intermolecular forces. Our computer simulations of the highly asymmetric electrolytes (B. Hribar and V. Vlachy, Biophys. J, 78, 694-698, 2000) indicated clustering of equally charged macroions in presence of trivalent counterions. This finding is in disagreement with the classical DLVO theory and is of great importance for understanding the stability of these systems. We proved that there is no need to introduce an attractive van der Waals force to explain the clustering and possible precipitation of macroions. Summary of our research is given in the review paper for the Annu. Rev. Phys. Chem. 1999, 50, 145-165 (V. Vlachy), entitled ""Ionic Effects beyond the Poisson-Boltzmann theory"". 2. Heterogeneous systems. Recently we modified the replica Ornstein-Zernike integral equation to study the adsorption of electrolytes in randomly disordered matrices with charged/uncharged obstacles. Both structure and thermodynamics of the adsorbed electrolyte is found to be different than for bulk solutions (B. Hribar, et al., J. Phys. Chem. 2000, 104, 4479). The expression was derived within the ROZ formalism for the excess chemical potential and will be tested against the Monte Carlo data for the same system. We conduct this research in collaboration with Professor Orest Pizio from UNAM, Mexico. In addition to this we investigate an equilibrium partitioning of electrolytes between the bulk phase and charged cylindrical microcapillaries, the problem of relevance for the desalination technology. 3. Water and aqueous solutions. Part of our research program is devoted to simple water models and solvation of uncharged and charged solutes. We collaborate in this research with Professor Ken Dill from UCSF, San Francisco. In particular we are interested in solubility of proteins and effects caused by a presence of simple electrolytes (Hoffmeister series). We developed a statistical-mechanical theory (T. Urbič, et al., J. Chem. Phys. 2000, 112, 2843) to be in reasonably good agreement with computer simulations and experimental data. 4. Small-angle X-ray scattering studies. Recently our group got a possibility to use the small-angle X-ray scattering apparatus. Preliminary studies are performed now to understand the interactions in linear polyelectrolyte solutions in view of the valence and nature of counterions present.
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