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Projects / Programmes source: ARIS

Physical Chemistry

Periods
Research activity

Code Science Field Subfield
1.04.00  Natural sciences and mathematics  Chemistry   

Code Science Field
P400  Natural sciences and mathematics  Physical chemistry 
Keywords
Thermodynamics, calorimetry, spectroscopy, transport properties, electrolyte solutions, polyelectrolytes, polyampholites, surfactants, proteins, nucleic acids, microemulsions, SAXS, water, solvation, hydrophobic interaction, statistical thermodynamics, computer simulations, adsorption, integral equations.
Evaluation (rules)
source: COBISS
Researchers (29)
no. Code Name and surname Research area Role Period No. of publicationsNo. of publications
1.  04657  PhD Marija Bešter Rogač  Chemistry  Researcher  2004 - 2008  456 
2.  26546  PhD Alan Bizjak  Pharmacy  Junior researcher  2006 - 2008  16 
3.  16102  PhD Janez Cerar  Chemistry  Researcher  2004 - 2008  133 
4.  22603  PhD Jožica Dolenc  Chemistry  Junior researcher  2004 - 2006  52 
5.  28337  PhD Igor Drobnak  Pharmacy  Junior researcher  2008  58 
6.  04684  PhD Andrej Godec  Chemistry  Researcher  2006 - 2008  274 
7.  14868  PhD Barbara Hribar Lee  Chemistry  Researcher  2004 - 2008  240 
8.  06776  PhD Andrej Jamnik  Chemistry  Researcher  2004 - 2008  211 
9.  25447  PhD Boštjan Jerman  Chemistry  Junior researcher  2005 - 2008  23 
10.  18196  Anton Kelbl    Technical associate  2004 - 2008 
11.  16257  PhD Nives Kitanovski  Chemistry  Researcher  2005 - 2008  111 
12.  04614  PhD Ksenija Kogej  Chemistry  Researcher  2004 - 2008  298 
13.  18195  Anton Kokalj    Technical associate  2004 - 2008 
14.  02567  PhD Jože Koller  Chemistry  Researcher  2004 - 2008  259 
15.  15669  PhD Jurij Lah  Chemistry  Researcher  2004 - 2008  334 
16.  29398  PhD Andrej Lajovic  Chemistry  Junior researcher  2008  39 
17.  18247  Cirila Peklaj    Technical associate  2004 - 2008 
18.  25445  PhD Martin Tine Perger  Chemistry  Junior researcher  2005 - 2008  17 
19.  15293  PhD Črtomir Podlipnik  Chemistry  Researcher  2005 - 2008  217 
20.  18725  Alenka Pogačnik    Technical associate  2004 - 2005 
21.  02562  PhD Ciril Pohar  Chemistry  Researcher  2004 - 2008  147 
22.  23417  PhD Iztok Prislan  Chemistry  Researcher  2004 - 2008  202 
23.  10983  PhD Jurij Reščič  Chemistry  Researcher  2004 - 2008  149 
24.  26544  PhD Mario Šimić  Mechanical design  Junior researcher  2006 - 2008  19 
25.  00870  PhD Jože Škerjanc  Chemistry  Researcher  2004 - 2008  209 
26.  21418  PhD Matija Tomšič  Chemistry  Researcher  2005 - 2008  203 
27.  19315  PhD Tomaž Urbič  Chemistry  Researcher  2004 - 2008  312 
28.  00872  PhD Gorazd Vesnaver  Chemistry  Researcher  2004 - 2008  224 
29.  02563  PhD Vojeslav Vlachy  Chemistry  Head  2004 - 2008  370 
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  23,168 
Abstract
1a) Investigations of aqueous solutions of fullerene based electrolytes are planned (Cerar, Škerjanc). Transport numbers of fullerene-hexamalonate macroion in solutions of different mono- and divalent salts will be measured and, fraction of free ions will be estimated. Experimental results will be compared with the theoretical predictions. SAXS method will be applied to detect eventual presence of aggregates. b) Temperature and concentration dependence of electric conductivity of multivalent electrolytes in water and mixed solvents will be measured (Bešter-Rogač). The limiting conductivities and association constants in diluted solutions will be obtained and the changes in thermodynamic properties will be determined. The results will be used to analyze the data for more concentrated solutions. c) Some stereoregular polyelectrolytes will be synthesized (Kogej), and their thermodynamic and transport properties will be studied. Furthermore, we plan to investigate interactions between polyampholytes and surfactants and the influence of surfactant on the complex formation between polyampholytes and biopolymers in aqueous solutions. d) Osmotic coefficients, enthalpies of dilution, and enthalpies of mixing of ionene solutions with various counterions will be measured at several temperatures (Pohar), and the data will be compared with the theoretical values. The average molecular mass and the radius of gyration will also be determined. 2. We intend to study binding of several antibiotics to DNA using different spectroscopic and calorimetric techniques (Vesnaver, Lah). The results will be compared with the theoretical predictions to learn more about the contributions to the energy and entropy of binding. We wish to investigate how the stability of model G-quadruplexes depends on the DNA sequence and on the nature and concentration of the simple ions present in the solution. We shall proceed with studies of the nature and magnitude of the interactions of substituted amino acids. The energetics of the interactions and stability of the proteins participating in programming the bacteria cell death will be studied. 3. We intend to examine theoretically the binding mechanisms of ligands into the minor groove of DNA, the rules of the molecular recognition of DNA, and to determine thermodynamic binding parameters (Koller, Vesnaver). QM/MM and molecular dynamics methods will be applied. New methods for fast calculation and evaluation of molecular similarity will be considered and applied for potentially pharmacologically interesting structures (Koller, Podlipnik). Structure and reactivity of some polyoxides will be studied. 4. SAXS method will be used to study the structural properties of colloidal dispersions (Jamnik, Bešter-Rogač) and various microemulsions. The systems with interacting scattering structures will be considered theoretically. We also plan the structural investigations of gels. 5. Theoretical study of adsorption in random matrices is planned (Vlachy, Hribar Lee, Urbič). The generalized replica integral equations will be used to study the adsorption for more realistic models of adsorbent. In another project the solvation of chain-like molecules will be investigated using product-reactantant Ornstein-Zernike theory. We will be interested in the properties of confined water (Monte Carlo method, density functional theory). We shall study effects of macroion charge, salt concentration and other parameters on the reaction rate between equally charged species (Vlachy, Reščič). Using the Monte Carlo method we will evaluate the effect of dielectric discontinuity on micellar solution properties. The integral equation theories and Monte Carlo method will be used to study the mixtures of model adhesive liquids (Jamnik).
Significance for science
The studies presented here shall with the help of modern experimental techniques and theoretical methods enrich our basic knowledge in the physical chemistry of solutions and dispersions. Aqueous solutions of electrolytes and (bio)polyelectrolytes play important role in science and technology. Ions, simple and complex, take place in vital processes in our organism. The role of water in these processes, though crucial, is not fully understood yet. There are books written about the 'hydrophobic interaction', but the opinions about its mechanism are not unique. Investigation of protein stability in presence of macromolecules and added salts, studies of ligand binding to DNA, or quantum-chemical similarity studies, are important for pharmaceutical industry and in bioengineering. On the other hand, understanding the properties of polyelectrolytes, surfactants and colloids and their interaction with surfaces is important for ecology and industry. Our experimental studies are closely connected with the theoretical ones: the goal is to understand the properties of matter on a molecular level. Our studies are also important for biomedical sciences; together with a group of Professor K.A. Dill (UC San Francisco) we have been awarded the National Institute of Health USA grant for 8 years altogether. Members of the group are not unknown to their colleagues abroad. Our papers were published in recognized journals as: Proc. Natl. Acad. Sci. US, J. Am. Chem. Soc., Annu. Rev. Phys. Chem., Annu. Rev. Biophys. Biomol. Struct., Trends. Biochem. Sci., J. Phys. Chem. B, J. Chem. Phys., J. Stat. Phys., Langmuir, Biochemistry, Biophys. J., and J. Mol. Biology. In addition we held lectures on international conferences and universities. We have joint papers with researchers from more than ten laboratories in the world. Members of the group serve as reviewers for J. Phys. Chem. B and C, Langmuir, J. Chem. Phys., JACS, PCCP, etc.
Significance for the country
The researchers participating in this project are members of the Physical chemistry Chair at FKKT University of Ljubljana were we serve as educators. We are teaching 30 subjects from physical chemistry and related fields. There are around 1000 students from six different Departments taking these classes. All the classes include laboratory practice after all, Chemistry is an experimental science. Doing research the professors and their coworkers acquire new knowledge and communicate it to students. There is no good school without good teachers; we believe that good teachers can be formed through the process of self–education: the process is called research. We have a long standing collaboration with pharmaceutical and chemical companies Belinka – Perkemija, Lek (Novartis group), Krka d.d, Cinkarna Celje. We have recently signed a long-term contract of collaboration with Krka d.d. Our former PhD student dr. B. Jerman, now employee of Krka d.d., will help in coordinating joint research. In summary, our group is engaged in research in the field of physical chemistry and in transferring this knowledge to students and to industrial practice. We contribute toward strengthening of the national identity and cultural heritage in several other ways. The publications published in distinguished journals and lectures at conferences and Universities abroad contribute toward »putting Slovenia on the map«. In year 2005 our group organized an important IUPAC-sponsored conference on chemistry in solutions (29. ICSC). We hosted around 300 guests (among them Nobel laureate Professor J-M. Lehn); some of them were for the first time in Slovenia. P.I. V. Vlachy is a member of the steering committee for the ICS conferences.
Most important scientific results Final report, complete report on dLib.si
Most important socioeconomically and culturally relevant results Final report, complete report on dLib.si
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