K. Multiscale Modeling of Energy Conversion and Storage Materials

Symposium organizers

Ju Li (MIT), Jiangyu Li (U Washington), Wenqing Zhang (Shanghai Inst Ceramics, CAS, China), Giulia Galli (U Chicago)

Symposium description

The present symposium will focus on multiscale and multiphysics modeling and "materials by design" approaches for the development of energy conversion and storage devices, encompassing ab initio electronic structure calculations, all the way up to performance modeling. Applications will include energy storage and energy conversion materials such as thermoelectric, photovoltaic, and electrochemical materials. Ab-initio-based novel strategies for knowledge-based materials discovery, especially those from Materials Genome Initiative, are also included.

The symposium will cover (but is not limited to) the following topics:

• Development of ab initio electronic structure methods (including electronic excited states and ab initio MD techniques) for the description of energy conversion processes
• Electrode and electrolyte materials for battery, ion diffusion and battery degradations
• New concepts and design strategies of energy-conversion materials (e.g. thermoelectric and photovoltaic)
• Charge transport and finite-temperature electronic and electrical properties
• Defect physics and chemistry in energy materials
• Low-dimensional, films and nano-composite materials
• Integrity of energy materials in electrical-thermal-electrochemical environment
• Multiscale and multiphysics materials discovery by combining ab initio with other approaches

Confirmed Invited Speakers

• Kaushik Dayal (Carnegie Mellon University, USA)
• Xingao Gong (Fudan University, China)
• Francois Gygi (UC Davis, USA)
• Yongwei Zhang (A*Star, Singapore)