Thermodynamics of Task Specific Materials on Facebook

Current PhD Vacancies

For more details on the application procedure and deadlines please visit the ICPF website Informace o doktorském studiu na ÚCHP (in Czech) or contact us at bendova@icpf.cas.cz.

Ionic Liquid Thermodynamics: Experimental Measurements and Modelling of Heat Capacity

Supervisor: Ing. Magdalena Bendova, Ph.D.
Supervising Expert: Ing. Zdeněk Wagner, CSc.

The aim of this work is to obtain experimental data on isobaric heat capacity as a function of temperature for a comprehensive range of ionic liquids. These organic salts show a large variability in structure that significantly influences their thermophysical properties. The influence of ionic liquid structure on heat capacity will be studied in this work. The IL structures will be selected to reflect the structure-property relationship in the best manner possible. The experimental data will then be critically assessed by means of methods based on mathematical gnostics and subsequently used in modelling and finding the structure-property relationships for the ionic liquid heat capacity.

Required education and skills

  • Master degree in physical chemistry, physics, or organic chemistry;
  • programming skills, experience with Linux is advantageous;
  • systematic and creative approach to work;
  • team work ability.

Interaction of task-specific ionic liquids with carbon dioxide

Supervisor: Ing. Magdalena Bendova, Ph.D.

The proposed doctoral thesis will address a study of the interaction between task-specific ionic liquids (TSILs) with carbon dioxide in terms of an understanding of the influence structure of the studied TSILs on the phase equilibrium with CO2, but also in view of their possible application in carbon capture or as reversible gels. The aim of this work will thus be to synthesize a comprehensive set of TSILs based on a preliminary screening by means of COSMO-RS modelling. The synthesized ILs will then be characterized in terms of their thermophysical properties. Phase equilibria in systems of TSILs with CO2 will also be determined. The experimental data will subsequently be described using suitable thermodynamic relations.

Required education and skills

  • Master degree in physical chemistry, physics, or organic chemistry;
  • programming skills, experience with Linux is advantageous;
  • systematic and creative approach to work;
  • team work ability.

COSMO-RS modelling of the interaction between terpenes and water aerosol

Supervisor: Ing. Magdalena Bendova, Ph.D.

Terpenes are a group of chemical compounds that occur naturally in the atmosphere as a result of their release from foliage. The general aim of the present project is to understand the role of terpenes in the formation of the Secondary Organic Aerosol (SOA) in terms of the interaction of terpenes with water aerosol. In particular, the present thesis will address modelling of this interaction by means of the COSMO-RS methodology by means of predicting the air-water partitioning coefficients and sorption of terpenes on the surface of the water aerosol droplets.

Required education and skills

  • Master degree in physical chemistry, physics, or organic chemistry;
  • basic knowledge of the COSMO-RS model, programming skills and experience with Linux are an advantage;
  • systematic and creative approach to work;
  • team work ability.

Thermodynamic study of the role of terpenes on formation of secondary organic aerosols

Supervisor: Ing. Zdeněk Wagner, CSc.

Terpenes originating from foliage by natural processes together with products of their photooxidation and ozonolysis play an important role in secondary organic aerosol (SOA) formation. The mechanism is not yet explained because the experimental values of physico-chemical properties are not available in the literature. The aim of the work is thus experimental determination of physico-chemical properties that are needed for understanding of the SOA formation, namely saturated vapour pressures, densities, UV-Vis absorption and surface tension of terpenes and their water solutions. The properties will also be described by relevant thermodynamic relationships.

Required education and skills

  • Master degree in physical chemistry, physics, or organic chemistry;
  • programming skills, experience with Linux is advantageous;
  • systematic and creative approach to work;
  • team work ability.

Study on transformations of organic aerosols

Supervisor: Ing. Vladimír Ždímal, Dr.
Supervising Expert: Ing. Tereza Trávníčková, Ph.D.

Secondary organic aerosols (SOA) as important components of atmospheric aerosols influence Earth’s climate, human health and life expectancy. They are produced by atmospheric photooxidations of anthropogenic and biogenic volatile organic compounds (BVOCs) via gas-to-particle conversion. Terpenes and isoprenes belong to the most abundant chemical species detected in BVOC emissions. They can be oxidized to form semi- and low-volatile carbonyls, acids, and other products, transitioning between gas and particulate phase. To correctly describe these transformations by mathematical models, knowledge of thermodynamic and transport properties of these compounds is needed. The doctoral student will study these phenomena using advanced aerosol instrumentation including on-line chemical and physical characterization of particles by mass spectrometry.

Required education and skills

  • Master degree in chemical engeneering, physical chemistry, organic technology, chemical physics, meteorology ... ;
  • willingness to do experimental work and learn new things;
  • team work ability.

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