Main objectives:

1. Develop an open-source computational platform that will allow the rational design of the second generation of gas-particle CO₂ capture technologies based on nano-structured materials
2. Design and manufacture nano-structured material and shorten the development process of nano-enabled products based on the multi-scale modelling
3. Design and demonstrate an energy conversion reactor with CO₂ capture based on the superior performance of nano-structured materials

Specific objectives:

1. Develop an integrated multi-scale modelling platform through connection and incorporation of a variety of models at different scales
2. Advance the modelling state of the art at each particular scale to ensure accurate simulation of relevant large-scale processes
3. Experimentally validate models developed at the five defined scales
4. Reduce the time spent on materials development by 50% compared to traditional approaches
5. Enable and accelerate the rational development of CO₂ capture processes

Expected impact:

1. Enable a predictive design tool for novel materials, optimised for CO₂ capture processes
2. Integrate computational codes from many different sources to interoperate for solving of problems that are not addressable by individual codes
3. Enable interaction in a cluster aiming at creating the standards and processes required to enhance code modularity and reusability, in order to pave the way for an integrated and versatile numerical design environment
4. Provide an educational resource in computational science and engineering, with respect to the specific problems of multi-scale modelling, such as scale coupling and reversibility across scales
5. Connect nano-engineering to process intensification of reactors based on the design of high performance materials