Projects / Programmes
Teoretična kemija (Slovene)
January 1, 1999
- December 31, 2003
| Code |
Science |
Field |
Subfield |
| 1.04.00 |
Natural sciences and mathematics |
Chemistry |
|
| Code |
Science |
Field |
| P400 |
Natural sciences and mathematics |
Physical chemistry |
Researchers (6)
Organisations (1)
Abstract
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.
Most important scientific results
Final report
Most important socioeconomically and culturally relevant results
Final report
