Development of thermodynamic properties of electrolyte solutions with the help of RISM-calculations at the Born-Oppenheimer level.

We derived a formula of the chemical excess potential mu of electrolytes in solutions (NaCl, NaNO(3), Me(4)NCl) within the framework of the RISM model of liquid systems as a partial derivative of the Helmholtz energy with respect to the amount n(i) of the compound i. Since it is possible to perform RISM-calculations at very small electrolyte concentrations we compared the concentration dependence of the chemical excess potential with the Debye-Hückel limiting law. In general the concentration dependence of the chemical excess potential of the electrolytes follows the square-root law of Debye-Hückel.

Improvements of DRISM calculations: symmetry reduction and hybrid algorithms.

We present a symmetry-reduced version of the dielectrically-consistent reference interaction site model (DRISM) equation and an adaptation of the Labík-Malijevský-Vonka hybrid algorithm for its numerical solution. This approach is used for the calculation of site-site correlation functions of water, acetone and a water-acetone mixture. Compared to the traditional Picard iteration of non-reduced DRISM theories, savings of more than 90% in computational time are obtained.

Interfacial properties of cyclic hydrocarbons: a Monte Carlo study.

The Monte Carlo technique is used to study the vapor-liquid interface of cyclopentane, cyclohexane, and benzene. The OPLS and TraPPE potential fields are compared in the temperature range from 298.15 to 348.

Biodegradable poly(D,L-lactic acid)-poly(ethylene glycol)-monomethyl ether diblock copolymers: structures and surface properties relevant to their use as biomaterials.

To obtain biodegradable polymers with variable surface properties for tissue culture applications, poly(ethylene glycol) blocks were attached to poly(lactic acid) blocks in a variety of combinations. The resulting poly(D,L-lactic acid)-poly(ethylene glycol)-monomethyl ether (Me.PEG-PLA) diblock copolymers were subject to comprehensive investigations concerning their bulk microstructure and surface properties to evaluate their suitability for drug delivery applications as well as for the manufacture of scaffolds in tissue engineering.