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Multi-Scale Modeling of Nano-Structured Polymeric Materials: From Chemistry to Materials Performance

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Material models from the atom to the composite

The rational development of materials with novel functions relies heavily on sophisticated mathematical models. EU-funded scientists developed multi-scale simulations applicable to a variety of innovative systems.

Industrial Technologies

Polymeric materials, among which are the ubiquitous plastics, have been the cornerstone of virtually infinite products and components from consumer electronics to space instrumentation. Combining plastics with nanotechnology, nanoparticle (NP)-filled polymer composites could revolutionise the field. A detailed understanding of the structure–function relationship and control of NP dispersion in the polymer matrix is essential. Evidence suggests that NPs can decrease viscosity for a cost-effective version of the injection moulding process. NPs also have interesting thermal, mechanical, electrical and magnetic properties that could yield innovative new products providing the particle–matrix interaction can be controlled. Scientists initiated the EU-funded project 'Multi-scale modeling of nano-structured polymeric materials: From chemistry to materials performance' (NANOMODEL) to provide the necessary modelling tools. The project's success is a result of fruitful collaboration on the multi-scale modelling layers as well as on a feedback cycle of experimentation and model validation. Scientists synthesised industrially relevant polymers with embedded surface-modified NPs and characterised them. Data was input to the models under development, commercial software modified with relevant methodological developments. Comparison of the experimental characterisations of the materials with model output demonstrated the success of the applied simulation methods in describing nanocomposite behaviour. Furthermore, the developed molecular dynamic finite element method (MD-FEM) coupling scheme should be an important tool for rational materials development.

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