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Development of sustainable industrial processes: experimental, theoretical and computational investigation of thermodynamic properties and phase equilibria of ionic liquid mixtures

Objective

Economic and social reasons put significant pressure to the chemical industry in order to replace many existing processes by new technologies with preferably zero or at least much less generation of chemical waste and impact on the environment. In particular, this holds for the fine chemical and pharmaceutical industries, which by definition generate the highest amount of chemical waste. The occurrence of excessive amounts of chemical waste is mainly caused by insufficient atom-efficiency of the reactions performed, while volatile organic solvents (VOS), used both as reaction media and as product extraction solvents, are released in too large amounts into the environment. An integrated novel approach consists of simultaneously performing, on the one hand, atom-efficient reactions, which, by definition, have low waste production compared to their stoichiometrical counterparts, and, on the other hand, a separation technique that makes no use of VOS. In order to achieve this goal, application of both ionic liquids and carbon dioxide (CO2), identified as green solvents, play the key-role in the novel approach. Although the application of both ionic liquids and CO2 in reactions and separations has been demonstrated before in literature, in all known cases the reacting system remained biphasic, which, for apparent reasons, is a serious drawback in applying this approach efficiently, especially in the reaction step of the process. To overcome the biphasic behaviour of the reacting system, a new approach was discovered and developed at Delft University of Technology. This approach is known as "miscibility switch" phenomenon. It offers the possibility to control accurately the number of fluid phases in the reacting system simply by varying at the selected reaction temperature the CO2 pressure of the system, which is related to the amount of CO2 present in the system. An additional important phenomenon for the development of novel chemical processes is the biphasic partitioning of various solutes between IL and water. Particularly interesting is partitioning of ionizable compounds via ion-exchange rather than molecular distribution. Despite its importance, there is still great uncertainty related to the exact conditions where the phenomenon occurs. The aim of this project is to provide a thorough understanding of these phenomena through concerted experimental measurements of thermodynamic properties and phase equilibria over a wide range of conditions, molecular simulation using realistic molecular models and macroscopic models that account explicitly for all different types of intermolecular forces exhibited. Based on experimental work on selected systems in this project, the development of generally applicable thermodynamic models will provide computational tools that allow to predict optimum conditions in terms of pressure, temperature and compositions for designing new processes without the need for extensive expensive experiments.

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Coordinator

NATIONAL RESEARCH CENTER FOR PHYSICAL SCIENCES "DEMOKRITOS"

Address

Terma Patriarchou Gregoriou
Aghia Paraskevi

Greece

Administrative Contact

Ioannis ECONOMOU

Participants (4)

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ARISTOTLE UNIVERSITY OF THESSALONIKI

Greece

DELFT UNIVERSITY OF TECHNOLOGY

Netherlands

MOSCOW STATE UNIVERSITY (MGU)

Russia

ST.PETERSBURG STATE UNIVERSITY

Russia

Project information

Grant agreement ID: INTAS 2005-1000008-8020

  • Start date

    1 September 2006

  • End date

    28 February 2009

Funded under:

IC-INTAS

  • Overall budget:

    € 150 000

  • EU contribution

    € 150 000

Coordinated by:

NATIONAL RESEARCH CENTER FOR PHYSICAL SCIENCES "DEMOKRITOS"

Greece