Lithium-ion Battery Design and Simulation Tool


HKQAI has developed a multi-scale full-process intelligent lithium-ion battery design and simulation tool for the screening and optimization of lithium-ion battery materials and the structural design of battery cells.

  • Lithium-ion Battery Design and Simulation Tool 0
  • Lithium-ion Battery Design and Simulation Tool 1
  • Lithium-ion Battery Design and Simulation Tool 2
  • Lithium-ion Battery Design and Simulation Tool 3
Commercialisation opportunities
Collaboration Research and Technology Licensing
Problem addressed

The demand for lithium-ion batteries is growing rapidly, but the slow growth of energy density and battery safety are still two major problems restricting the development of the industry. The reason behind this is the lack of a set of multi-scale full-process battery simulation tools connected from battery material screening to battery cell design, from R&D to manufacturing.

  • Smart Mesh Generation
  • AI Acceleration Algorithm
  • Multi-model Coupling
Key impact
  • At least an order of magnitude faster computation compared to traditional simulation tools
  • Can simulate and predict the performance of batteries based on new battery materials
  • Optimize various parameters of the cell, such as electrode structure, cathode/anode materials, electrolyte composition, etc.
  • Predict battery performance, including capacity, cycle life, charge and discharge characteristics, etc.
  • Improve battery safety, identify design defects and potential abnormalities in advance, including overheating, overcharging, overdischarging, etc.

Hong Kong Quantum AI Lab, also known as The Centre of Machine Learning for Energy Materials and Devices, was established through a collaboration between HKU and Caltech. It is funded by InnoHK, the world-class ten-billion I&T initiative of the Hong Kong Special Administrative Region Government. The centre is dedicated to making breakthroughs in the fundamental research area of AI + quantum chemistry and applying the latest scientific discoveries and technological advancements to facilitate the transformation and development of microelectronics, new energy, materials industries through digital technology.

Our areas of technological research and development include the AI + quantum chemistry simulation platform for discovering new materials, Li-ion battery design and simulation tools, battery health and life diagnosis tools, solid-state batteries, new catalysts, OLED emitter materials, robotic technologies, and more.

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