Interfacial dynamics within chemical systems such as electron and ion transport processes
have relevance in the rational optimization of electrochemical energy storage materials and …

To reduce global warming, many countries are shifting to sustainable energy production
systems. Solid oxide electrolysis cells (SOECs) are being considered due to their high …

This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

The oxidation of two-dimensional Ti3C2 MXene structures has been recognized as a
promising method for the formation of hybrid structures of carbon supported nanotitania …

Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …

Liquid electrolytes are one of the most important components of Li-ion batteries, which are a
critical technology of the modern world. However, we still lack the computational tools …

Reactive force fields have enabled an atomic level description of a wide range of
phenomena, from chemistry at extreme conditions to the operation of electrochemical …

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to
determine a polarizable force field parameters using only ab initio data from quantum …

The solid electrolyte interphase (SEI) is a complex passivation layer that forms in situ on
many battery electrodes such as lithium‐intercalated graphite or lithium metal anodes. Its …