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Zawartość zarchiwizowana w dniu 2024-06-16
Computer aided molecular design of multifunctional materials with controlled permeability properties

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Designers move through modelling issues in creating permeable materials

Allowing one substance to pass through another is a key part of many scientific processes. Success in creating materials that can do this has been patchy up until now.

Permeable materials, which allow small amounts of other compounds to pass through them, are commonly needed in modern life. Think for example of how contact lenses allow oxygen to pass through and reach the eye. The success of materials in achieving this is typically dependent on their structural features. While earlier research largely depended on a trial and error method, new technology has the potential to make the design and development process more efficient. The main idea of the 'Computer aided molecular design of multifunctional materials with controlled permeability properties' (Multimatdesign) project was to expedite and improve European efforts in the area of permeable materials. They did this by bringing together leading design software developers and providers to apply computer-aided design in modelling processes. The results of these models could then be compared with experimental data to check that they are accurate. Wherever possible, researchers also sought to demonstrate how these models could be used in real-life product and process design. The EU-funded project's results show that there are already a number of software tools available for computer-aided design activities on different scales. However, there is a need for further development. Other conclusions showed that computer-aided design approaches only make sense in the context of related experimental work to either validate simulation data or to confirm predictions. Applications for permeable materials extend as far as the chemical industry, biotechnology, biomedical engineering and other fields. In all areas, multifunctional polymer-based materials are needed in conjunction with other features like biocompatibility, biodegradability, mechanic strength or catalytic activity. As such, further development of the Multimatdesign project's concepts could have wide-reaching implications.

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