Computer aided molecular design of multifunctional materials with controlled permeability properties


People involved: Alberto Redaelli, Simone Vesentini, Gianfranco B. Fiore, Emiliano Votta, Alfonso Gautieri

Funding source: FP6 EU Grant

Grant number: NMP3-CT-2005-013644

Funding period: 2005 - 2008

Partners: GKSS Forschungszentrum Geesthacht of Teltow, National Research Centre for the Physical Sciences “Demokritos” in Athens, Air Liquide of Paris, Universiteit Leiden, A.V. Topchiev Institute of Petrochemical Synthesis of Moscow.

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 multiple end-uses. This aim is pursued by the development and extensive application of multiscale computer-aided material modelling and design methodology, complemented with computer-assisted evaluation of end-use performance of the materials in question. The main objective is a breakthrough CAMD contribution to the design of the mechanical and permeability properties of membranes (in figure three water molecules embedded within a blend are shown) made of blends of artificial and natural polymers for biomedical applications (e.g. dialysis membranes and balloon catheters for local drug delivery for radiotherapy). Economically relevant breakthroughs are expected for membranes with much improved permeability and biocompatibility properties. Permeability of porous membranes is determined by two distinct phenomena, both related to bulk properties:
the diffusive process through the membrane, determined by membrane’s material physical and chemical properties (diffusion, permeability),
the convective process through the pores of the membrane, (hydraulic permeability), with the pore diameter usually in the nanometre range (dialyser membrane pores: about 5 nm).
The capability of designing and realizing independently the above mentioned performances (i.e. spatial density and diameter of the pores, thickness, internal diffusion coefficient, surface characteristics, biodegradability) will allow a far more optimized design of membranes for biomedical applications.