| 초록 |
Owing to the rapid increase in computing power and successful development of the computation methodology, molecular level simulation has driven new paradigm of materials research. We developed web-based materials design platform for Li ion battery, which would significantly reduce the entrance barrier for the multiscale simulation. The platform provides the virtual experiment environment based on the multi-scale simulation technologies ranging from ab initio calculation, molecular dynamics, phase field modeling to continuum simulation. We made the platform to mimic the experimental work flow as closely as possible, which can be distinguished from the existing material design platforms. The platform is composed of 5 modules for the virtual experiments of anode, cathode, electrolyte, solid-electrolyte interface (SEI) and reliability of the materials. In the present talk, the basic concept of platform will be introduced with brief demonstration of the platform. Challenging issues for the progress of the platform will be discussed. |
