Final Report Summary - MULTIMATDESIGN (Computer aided molecular design of multifunctional materials with controlled permeability properties) Many important processes in chemical industry, biotechnology, biomedical engineering and other fields depend critically on the transport of small and medium sized molecules (e.g. oxygen, water, ethanol, benzene etc.) through polymer-based materials (e.g. used for permselective membranes, packaging materials, highly oxygen permeable contact lenses or drug release systems). These materials are typically multifunctional combining appropriate transport properties with other features like biocompatibility, biodegradability, mechanic strength or catalytic activity.The properties of these materials with regard to transport of small and medium sized molecules typically depend on structural features of the utilised materials on multiple length and time scales. This starts on the level of the arrangement of individual atoms (sub- and low-nanometre scale) which e.g. determines the free volume needed for any kind of molecular transport. If e.g. copolymers or polymer blends are used homopolymer domains may be formed with radii on the higher nanometre to low micrometre scale. If composites from polymers with inorganic fillers are applied even longer length scales may be of relevance.Hitherto the development of polymer based materials for the solution of specific molecular transport problems was mainly based on experimentation including trial and error concepts and correlative thinking. This traditional approach can be quite laborious and resource consuming. Over the last 20 years however the foundations have been laid to now support materials research and development by systematic multi scale computer aided molecular design (CAMD). This shall lead to a much more efficient knowledge-based approach.Based on the foregoing remarks the main aims of the MULTIMATDSIGN project were multidisciplinary efforts using advanced computational tools of materials modelling for the understanding and knowledge-based design of multi-functional polymeric materials which combine controlled permeability to selected small molecules with various other properties needed to ensure processability, durability and multiple end-uses. This aim was pursued by the development and extensive application of multiscale computer-aided material modelling and design methodology, complemented by computer-assisted evaluation of end-use performance of the materials in question. Simulation results were validated against experimental data. Wherever possible, measures were taken to demonstrate the applicability of design projects in actual product and process design.The main idea of the MULTIMATDESIGN workplan was to combine efforts of leading European CAMD software developers/providers, experimentalists and users of CAMD and other modelling software to demonstrate that breakthrough solutions are possible for the design of multifunctional materials with key permeability related properties. For this purpose workpackages in three highly interlinked areas are defined. These were:Area A: While there are already a number of software tools available for CAMD activities on different length scale, there is still a need for the development of new and/or improved CAMD methodology. This mainly applies to the fields of Monte Carlo (MC) methods, force field-based molecular mechanics (MM), transition state (TST) methodology, mesoscale methods and finite element (FE) or finite difference techniques. These activities led to a new tool for the simulation of sorption isotherms using atomistic bulk models. In addition an artificial intelligence approach was developed, to most efficiently utilise large sets of experimental and simulation data for design purposes.Area B: CAMD approaches only make sense in the context of related experimental work to either validate simulation data or to confirm CAMD predictions. Therefore, actual synthesis, and/or sample formation and experimental characterisation of polymer based materials relevant for the project was pursuit.Area C: The major activity of MULTIMATDESIGN consisted of CAMD applications demonstrating the very substantial and broad potential of this modern knowledge-based approach for decisive contributions to breakthrough solutions for a range of permeability related problems by material design complemented with computer-aided evaluation of endues performance of the relevant material.The interrelation between the activities in the different areas was as follows. Area A needed specific basic validation, i.e. comparison with experimental data, which were obtained from Area B. Area A results also needed to be proven in real life applications before successful new tools could be marketed. This was performed in Area C which in turn profits from improvements of the available CAMD and other related modelling methodology coming from Area A. In addition, Area C activities in most cases led to actual design projects followed by 'real' experimental activity (i.e. synthesis, sample formation, characterisation) which was mostly done again in Area B. Related documents Final Report - MULTIMATDESIGN (Computer aided molecular design of multifunctional materials with controlled permeability properties)
