(I) development of polarizable force field
(II) rigid-ion model
(III) constant electric potential method
(I) Graph-reinforced diffusion model for diffusion
(II) Transferable machine-learned potential
(III) permutable graph nueral netowrk for electrochemical reactions
(I) Electrode
(II) Electrolyte
a. Mg-ion, Zn-ion, Fe-ion batteries
b. optimized polymer matrix for fast ion transport
(III) Interfaces and interphases
Constant-potential method.
Charge-transfer model.
Redox reactions.
Solid-solid phase transformations have emerged as fascinating domains, often leading to unexpected material behaviors and unlocking a plethora of novel applications. These transformations, and the associated mechanistic insights, lie at the heart of some of the most groundbreaking research topics in modern material science, including semiconductors, neuromorphic devices, energy-absorbing material for energy storage and structural materials.
(I) removal of organic contaminants and Per-/poly-fluoroalkyl substances (PFAS)
(II) inhibiting in-organic scales
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