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Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. It is due to the scarcity of training data in relevant transition…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
Modern climate projections lack adequate spatial and temporal resolution due to computational constraints, leading to inaccuracies in representing critical processes like thunderstorms that occur on the sub-resolution scale. Hybrid methods…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understanding of the dendrite formation mechanism is essential for…
Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
Lithium-bismuth bimetallic cells are amongst the best explored liquid metal batteries. A simple and fast quasi-one-dimensional cell voltage model for such devices is presented. The equilibrium cell potential is obtained from a complex…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Quantum dots must be tuned precisely to provide a suitable basis for quantum computation. A scalable platform for quantum computing can only be achieved by fully automating the tuning process. One crucial step is to trap the appropriate…
The goals of reducing energy costs, shifting electricity peaks, increasing the use of renewable energy, and enhancing the stability of the electric grid can be met in part by fully exploiting the energy flexibility potential of buildings…
Light field data exhibit favorable characteristics conducive to saliency detection. The success of learning-based light field saliency detection is heavily dependent on how a comprehensive dataset can be constructed for higher…
The optimization of the electrodes manufacturing process constitutes one of the most critical steps to ensure high-quality Lithium-Ion Battery (LIB) cells, in particular for automotive applications. Because LIB electrode manufacturing is a…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…