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Computer aided molecular design of multifunctional materials with controlled permeability properties

Objective

Many technical processes involve permeation of molecules of various sizes through nanostructured materials. The characteristics of such permeation phenomena is governed by the structure and dynamics at the nanoscale level of the relevant materials. Typic al applications are separation of fluid and gaseous mixtures, packaging and drug release. These materials are multifunctional, because they must combine the required permeability characteristics with suitable other properties such as mechanical stability or biocompatability. The main objective of MULTIMATDESIGN is to make decisive contributions to a breakthrough towards the knowledge-based design of the above materials. This objective will be accomplished by the extensive application of computer aided m olecular design (CAMD) tools leading to the acquisition of new knowledge. CAMD is a very attractive approach allowing the detailed investigation of structure and dynamics on the length and time scales most important for the transport processes of interes t. The potential for radical long-term innovation in related European industries by extensive use of CAMD will be demonstrated by combining (1) further methodological developments, (2) application of CAMD to find breakthrough solutions of economically i mportant permeability related problems and (3) experimental tests of computer designed materials. This will considerably improve the competitiveness of European industry in this field. Among the participants are leading European groups in the field of de velopment and application of CAMD tools for the design of the needed breakthrough in nano-structured multifunctional materials, as well as excellent groups in the area of experimental characterisation and actual preparation of these materials.

Call for proposal

FP6-2003-NMP-TI-3-MAIN
See other projects for this call

Coordinator

GKSS FORSCHUNGSZENTRUM GEESTHACHT GMBH
Address
Max-planck-strasse 1
Geesthacht
Germany

Participants (10)

NATIONAL CENTRE FOR SCIENTIFIC RESEARCH "DEMOKRITOS"
Greece
Address

Aghia Paraskevi, Athens
L'AIR LIQUIDE S.A.
France
Address
75 Quai D'orsay
Paris
CONSIGLIO NAZIONALE DELLE RICERCHE
Italy
Address
Piazzale Aldo Moro, 7
Roma
ACCELRYS LTD
United Kingdom
Address
334 Cambridge Science Park
Cambridge
UNIVERSITEIT LEIDEN
Netherlands
Address
Rapenburg 70-74
Leiden
MATSIM GMBH
Switzerland
Address
Untere Mühle 4 (Postal Address: Bluntschlisteig 1, 8027 Zuerich)
Bassersdorf
A.V.TOPCHIEV INSTITUTE OF PETROCHEMICAL SYNTHESIS
Russia
Address
29, Leninsky Prospect
Moscow
POLITECNICO DI MILANO
Italy
Address
Piazza Leonardo Da Vinci 32
Milano
MESODYN BV
Netherlands
Address
Marelaan 34
Oegstgeest
ALMA MATER STUDIORUM-UNIVERSITA DI BOLOGNA
Italy
Address
Via Zamboni 33
Bologna