Technologie Hero Istock-1321708386 Nicolas Jooris-ancion

Computer aided molecular design of multifunctional materials with controlled permeability properties


Project timeline
March 2005
36 months
February 2008
General Information
This project aims at an improved understanding and the knowledge-based design of multi-functional polymeric materials. The said materials combine controlled permeability to selected small molecules with various other properties needed to ensure processability, durability and multible end-uses. This aim is pursued by the development and extansive application of multiscale computer-aided material modelling and design methodology, complemented with computer-assisted evaluation of end-use performance of the materials in question. Simulation results will be validated against experimental data. Wherever possible, measures will be taken to demonstrate the applicability of design proposals in actual (commercial) product and process design.
EU-Programme Acronym and Subprogramme AreaFP6-2003-NMP-1,, Modelling and design of multifunctional materials
Project TypeSTREP
Contract NumberNMP3-CT-2005-013644
Co-ordinatorHelmholtz Zentrum Hereon (DE)
Total Eligible Costs (€) Hereon Eligible Costs (€) EC Funding for Hereon (€)
Contact Person at Hereon Dr. Laura Schwabe, Research Funding Department, phone: +49 (0)4152 87-1670, (initial contact: Dr. Dieter Hofmann, Institute of Polymer Research)
E-mail contact
Worldwide Europe

Accelrys Ltd. (UK), Alma Mater Studiorum - Università die Bologna (IT), A. V. Topchiev Institute of Petrochemical Synthesis (RU), CNR-ITM, Institute for Membrane Technology, Rende (IT), L'Air Liquide S.A. (FR), MatSim GmbH (CH), Mesodyn BV (NL), National Centre for Scientific Research "Demokritos" (GR), Politecnico di Milano (IT), Universiteit Leiden (NL)

(completed February 2008)

Last Update: 10. January 2022