Introduction to Web-based Battery Materials Design Platform: iBat

Kwang-Ryeol Lee

¹Computational Science Center, Korea Institute of Science and Technology, Seoul, Republic of Korea

e-mail: krlee@kist.re.kr

Owing to the rapid increase in computing power and successful development of computational methodologies, molecular level simulation is driving a new paradigm of materials research. Increased predicting power of the ab initio calculation combined with molecular dynamics approach can now guide the experimental research. In this presentation, I will introduce recently developed web-based platforms to design materials using the process and property simulation methods. The web-based materials design platform has been drawn much attention to reduce the entrance barrier for non-theoretical researchers to utilize the massive computation tools for the design of materials. We have built the thematic platforms that mimics the procedure of the experimental works in the nano-fab of real space as closely as possible [1]. Virtual Fab for Li ion battery materials (http://battery.vfab.org) is composed of Anode Design Lab, SEI Simulation Lab, Cathode Design Lab, Electrolyte Design Lab and Full cell simulation module. These platforms are supposed to be combined with the materials big-data to discover new materials of novel properties and optimize the materials processes. Simulation-on-demand (http://www.materialssquare.com) service launched by the KIST spinoff startup, Virtual Lab. Co., will be also briefly introduced.