Thermodynamics of Task Specific Materials on Facebook

Research Projects

Thermal Energy Storage Materials: Thermophysical Characteristics for the Design of Thermal Batteries (Czech Science Foundation Grant No. 17-08218S, January 2017 – December 2019)

Thermal energy storage (TES) is extremely important in the utilization of intermittent renewable energy sources and reduction of energy consumption. Efficient design and optimization of thermal batteries based on phase-change materials (PCMs), thermal liquids, or thermochemical materials (TCMs), requires a detailed knowledge of the materials and processes involved. Three groups with a background in mechanical, chemical, and mathematical engineering formed a new team focusing on TES fundamentals. Comprehensive measurements of thermophysical properties will be carried out. Predictive methods for new prospective materials will be tested against in-house synthetized samples. Mathematical models for heat and mass transfer coupled to chemical reaction in porous TCMs will be developed. Nucleation of solid phase in supercooled PCM melts will be modeled. Convective transport inside/outside an encapsulated PCM will be studied experimentally. Mathematical models of TCM and PCM thermal batteries will be developed to assess the effect of material properties and processes for typical TES cases.

Thermodynamic study of secondary aerosol formation: the role of terpenes (Czech Science Foundation Grant No. 17-19798S, January 2017 – December 2019)

Terpenes and sesquiterpenes originate by natural processes from foliage and together with products of their photooxidation and ozonolysis play a significant role in secondary organic aerosol (SOA) formation. SOA formed from terpenes show high degree of chemical complexity and the mechanisms of their formation have not yet been fully elucidated. To better understand these phenomena, aerosol studies should be completed with a solid knowledgeof thermodynamic properties of terpenes and sesquiterpenes the most represented in nature/atmosphere, particularly of their vapour pressure and surface tension. For this reason these properties of pure terpenes and sesquiterpenes as well as their water solutions will be studied both experimentally and by thermodynamic modelling.The stability of model aerosols under the changing temperature will also be experimentally studied and modelled.

From task-specific solvents to energy storage. Thermodynamics of ionic liquids at the service of their applications (MEYS COST Grant LD14090, January 2014 – April 2017)

The aim of the present project is to synthesise and characterise a new set of ionic liquids, namely 1-(2-(2-ethoxyethoxy)ethyl)-3-alkylimidazolium bis(trifluoromethylsulfonyl)imides with the alkyl being a butyl and/or a pentyl group with different ramifications (i.e. n-, iso-, tert-, or cyclo-alkane). Basic thermophysical and thermodynamic characterisation of these ionic liquids will be carried out in view of their possible future application as task-specific solvents and electrolytes and to understand the influence of the cation structure on the studied properties. For this reason, the dependence of density on temperature and pressure and temperature dependencies of viscosity, conductivity, and isobaric molar heat capacity will be measured for the pure ionic liquids. To assess hydrophobicity and/or lipophilicity, liquid-liquid equilibria in systems with water and the partitioning coefficient 1-octanol/water will be measured. The studied properties will also be modelled using the softSAFT equation of state, COSMO-RS methodology, and appropriate GE models, such as the modified Flory-Huggins equation.

IUPAC Project # 2011-065-3-500 Database on liquid-liquid equilibria of binary mixtures of ionic liquids and molecular compounds

This project is aimed at collecting solubility and liquid-liquid equilibrium data for systems of ionic liquids and molecular compounds and creating a database that will subsequently be processed into a review paper in Journal of Physical and Chemical Reference Data. The collected data will be critically assessed by means of correlations by the modified Flory-Huggins equation. A robust gnostic regression method will be used to obtain equation parameters, enabling us at the same time to evaluate the agreement between individual datasets for systems measured by different authors and/or methods. The experimental data will also be compared with molecular simulations or relevant predictions where available in literature. Eventually, in the planned publication, the chemical-engineering aspect of the data will be discussed.

The database is publicly available at

How the presence of a molecular component will affect the interactions, the structure and the ionicity of an ionic liquid? (ASCR – CNRS Interacademic Exchange Project)

The objective is the study of the effect, at the molecular level, of the presence of a neutral component added to an ionic liquid. We will focus on the modifications in the structure (or the structuration if it exists), the interactions and the ionicity (ionic association) of the ionic liquid. The interest is both fundamental and applied because the modifications induced at the molecular level will affect the macroscopic properties of the system. It is necessary to know these properties to develop applications with ionic liquids in which they are not used pure. Four research teams (two French and two Czech) participate in the project. One team will synthesize the ionic liquids. Two others will work on the liquid phase equilibria and excess properties of the mixtures to obtain information on the structure and interactions of the mixtures. Finally, the ionicity will be estimated with the measurement of transport properties in Clermont-Ferrand.

Application potential assessment of chiral ionic liquids: structure and fundamental thermophysical properties (MEYS Mobility Project No. 7AMB14PL005, January 2014 – December 2015)

The present project is aimed at a study of fundamental thermophysical properties of pure chiral ionic liquids and their mixtures with commonly used organic solvents in view of their future applications as thermal storage or catalytic reaction media. The investigation of properties 1-[(1R,2S,5R)-(–)-menthoxymethyl]-3-alkylimidazolium bis(trifluoromethanesulfonyl)imides will be carried out both experimentally and by modelling using the soft-SAFT equation of state and the COSMO-RS model.

© 2015,, e-mail: wagner AT