RESEARCH

Design of novel energy and environmental materials by multi-scale simulation and machine-learning 

1) Gas adsorption and separation using porous materials (e.g., metal-organic frameworks and zeolites)

• H2 and CH4 storage for renewable energy storage

• Capture and separation of CO2 and CO gases for clean environment

• Collaborating with Prof. W. A. Goddard III (Caltech) and Prof. C. S. Hong (Korea Univ.)

2) Metallic catalysts for H2O2 direct synthesis and NH3 synthesis

• • Modern alchemy: a new paradigm of development of metallic catalysts 

  • Metal nanoparticle

  • Collaborating with Prof. Hyungjun Kim (KAIST), Dr. Seung Yong Lee (KIST), Dr. Hyun S. Park (KIST), Prof. Kwan-Young Lee (Korea Univ.) 

3) Web-based simulation platform

• • Development of the web-based multi-scale simulation platform (iBat) for the efficient design of Li-ion battery (http://battery.vfab.org)

  • ReaxFF-based modules for anode and SEI in the iBat

  • Database platform of adsorption energies for catalysis design  will be opened soon.

  • Collaborating with Dr. Kwang-Ryeol Lee and Dr. Seungchul Kim (KIST)

4) Development of a reactive force field (ReaxFF) 

• • To predict formation/breaking of chemical bonds in large-scale systems

  • Improved description of a coordinate bond in the current ReaxFF

  • Development of a machine-learning method for acceleration of ReaxFF parameter fitting

5) Machine-learning methods for design and development of materials

• • Inverse design for material design

  • Self-driving laboratories for material synthesis and development

  • Collaborating with Dr. Donghun Kim (KIST)