Scope of the project
Nano-technology and related production processes fulfil an increasingly important role in today’s society. The properties of the products are determined by the material properties on each scale – from nanoscale to macroscale. These properties can be affected by means of the production conditions and the chosen ingredients. Materials technology is a field that has probably benefited most by using new technologies, whilst the chemical industry, in particular the high-performance product sector like the pharmaceutical industry is lagging far behind. The lack of integrating the different specialised areas, both in terms of knowledge and computational tools, currently represents a formidable hurdle. The ultimate goal of this project is to control the material properties and the final product properties by affecting the behaviour of the materials and ingredients on all scales. The general challenges for achieving innovations in nano-materials technology are the limited atomically precise production capabilities that exist today, together with a limited understanding of thermodynamic and kinetic processes at nano-scale. Atomic precision extends up to the micro-scale and meso-scale. This ultimately defines the properties on the macro-scale where production, utilisation and exploitation of the product take place. Thus it is essential for the production process and the quality of the end product to understand all the mechanisms on each scale and the effects they have on the final product. Ultimately the aim is to use this information to control the property of the final product and enable the innovation of new products.
Objectives of project
The six main objectives of MoDeNa are:
- Provide nano-tools (models, data, and solvers) to perform particle-domain computations and develop surrogate models of the nano-scale behaviour used in the larger scale model. The main issue here is to tie codes together and to keep the computational loads on a reasonable level.
- Provide meso-tools (models, data, and solvers) to perform meso-scale and macro-scale computations and develop or adapt the tools addressing foam evolution on the meso-scale. The main issue here is finding and assembling of appropriate surrogate models.
- Provide macro-tools (models, data, and solvers) to perform macro-scale computations with the aim to describe the nature of the product in terms of physical and mechanical properties. The main issue here is finding the appropriate surrogate models, and simulating the complex structures.
- Develop consistent, unifying adaptors and information transfer protocols for the realisation of direct/forward mapping and backward/reverse mapping between adjacent computational tools within a scale and across scales and the recipes defining the activity workflow. The main issue here is to find a hierarchical structure for the model and data representation for a standardisation and backward mapping.
- Implement an orchestrator that executes the scale-integrating computational recipes and does the handling of data exchange and averaging associated with the forward mapping and the nonlinear design of experiments for the optimal higher-scale surrogate model, protocolling the activities and interfaces to a global database. Main issue is the choice of the implementation environment and software integration.
- Verification/assessment of the usability and efficiency of the overall orchestrator for the manufacturing process of thermoplastic compact polyurethane (TPU), closed cell rigid and open cell flexible PU foams using the recipes developed for PU and TPU. The main issue here is to adopt the software and combine the deductive work with the experimental work.
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The Project will include nine major topics, each of which involves an individual work packages (WP):
- WP1 Nano-scale modelling and simulations
- WP2 Meso-scale modelling and simulation
- WP3 Macro-scale modelling and simulation
- WP4 Scale interactions
- WP5 Software Development
- WP6 Validation and proof of principles
- WP7 Dissemination, exploitation
- WP8 RTD-coordination
- WP9 Management