The objective of the NanoSim project is to create an efficient and cost effective multi-scale simulation platform based on free and open-source codes. This platform will connect models spanning a wide range of scales from the atomic scale through the particle and cluster scales, the industrial equipment scale and the full system scale.
To support the information flow and data sharing between different simulation packages, the NanoSim project will develop an open and integrated framework for numerical design called Porto to be used and distributed in terms of the GNU Lesser General Public License (LGPL). A core co-simulation platform called COSI (also licensed as LGPL) will be established based on existing CFDEMcoupling (an open source particle and continuum modelling platform).
To establish this software tool, the project will develop and improve models to describe the relevant phenomena at each scale, and will then implement them on the next coarser scale. This scientific coupling between scales will be supported by sophisticated software and data management in such a way that the actual model implementation in various software packages will be fully automatic.
The resulting open source software platform will be used to facilitate the rational design of second generation gas-particle CO2 capture technologies based on nano-structured materials with a particular focus on Chemical Looping Reforming (CLR). However, the final NanoSim platform will be sufficiently generic for application in a wide range of gas-particle contacting processes.
Finally, the NanoSim project will demonstrate the capabilities of this multi-scale software platform to custom design an industrial scale reactor/process in a way that most effectively leverages the superior reactivity and tailored selectivity of any specific nano-structured material. Such efficient process optimization capabilities will maximize the economic benefits of nano-structured materials through process intensification.