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TOPIC: Molecular sieve chemistry and catalysis.

Intelligent design of nanoporous sorbents.


EC (6th Programme) No. MRTN-CT-2004-005503/INDENS, European Commission (associated contractor - project leader is affiliated with another institution)

Overall objectives
A number of applications use adsorption phenomena in nanoporous materials such as zeolites and metalaluminophosphate zeotypes. Major applications of such materials can be found in the domains of catalysis and ion-exchange as well as in selective adsorption and separation. In many cases, the materials used in a specific application have been found by trial and error or by systematic screening (combinational chemistry). Both of these approaches are essentially experimental and use empirical methods to explore a general class of materials. No prediction tools have been successfully used with respect to a given application. The only simulation methods that have been dealt with up to now have been purely fundamental: either to randomly piece together secondary building units or to predict structures that arise during the synthesis after the use of a given organic template molecule. The increased power of computers and simulation methods means that it is becoming possible to benefit from computer aided tools such as Monte Carlo and Molecular Dynamics methods to predict the gas/solid behaviour and thus of the intrinsic physical and chemical properties required of the nanomaterial. This does not eliminate, however, an experimental validation.

The present RTN project aims to investigate and INtelligently DEsign NanoporouS media most adapted for the storage/separation of specific gas molecules.

The aim of the present Marie-Curie training project is to form both Early Stage Researchers and Experienced Researchers in the dual fields of experiment and simulation with respect to given applications in the field of storage and separation of gases within nanoporous media. This project is perfectly relevant to the specific program structuring the European Research Area with Human Resources and Mobility and more particularly with the Thematic Area 3 priority dedicated to Nanotechnologies and Nanosciences.

The Research Training Network project aims to design the zeolite and zeotype materials, to predict their adsorption properties in industrial applications with respect to specific molecules and to experimentally evaluate their performance by measurements of pure gas / mixture adsorption and diffusion. Initial work will focus on the following gases:

• Carbon dioxide
• Methane
• Carbon monoxide
• Hydrogen

Whilst a large part of this project will be devoted to fundamental research, the role of the industrial partners and external consultants will be crucial in order to validate the choice of materials and to apply these materials under test conditions.

    prof. Ing. ČEJKA Jiří, DrSc.

    Department: Department of Low-dimensional Systems
    Phone: (+420) 26605 3795
    Fax: (+420) 266053910
    Room: 324

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