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Computer aided molecular design of multifunctional materials with controlled permeability properties

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.

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Coordinator

GKSS FORSCHUNGSZENTRUM GEESTHACHT GMBH

Address

Max-Planck-Strasse 1
Geesthacht

Germany

Administrative Contact

Dieter HOFMANN (Dr)

Participants (10)

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NATIONAL CENTRE FOR SCIENTIFIC RESEARCH "DEMOKRITOS"

Greece

L'AIR LIQUIDE S.A.

France

CONSIGLIO NAZIONALE DELLE RICERCHE

Italy

ACCELRYS LTD

United Kingdom

UNIVERSITEIT LEIDEN

Netherlands

MATSIM GMBH

Switzerland

A.V.TOPCHIEV INSTITUTE OF PETROCHEMICAL SYNTHESIS

Russia

POLITECNICO DI MILANO

Italy

MESODYN BV

Netherlands

ALMA MATER STUDIORUM-UNIVERSITA DI BOLOGNA

Italy

Project information

Grant agreement ID: 13644

  • Start date

    1 March 2005

  • End date

    29 February 2008

Funded under:

FP6-NMP

  • Overall budget:

    € 3 591 617

  • EU contribution

    € 2 100 000

Coordinated by:

GKSS FORSCHUNGSZENTRUM GEESTHACHT GMBH

Germany