相关论文: Framework for Electrochemical & Electrical Energy …
Electrochemical hybrid battery models have major potential to enable advanced physics-based control, diagnostic, and prognostic features for next-generation lithium-ion battery management systems. This is due to the physical significance of…
Ultracapacitors are rapidly being adopted for use for a wide range of electrical energy storage applications. While ultracapacitors are able to deliver high rates of charge and discharge, they are limited in the amount of energy stored. The…
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
This study provides a comprehensive overview of recent advances in electrochemical energy storage, including Na+ -ion, metal-ion, and metal-air batteries, alongside innovations in electrode engineering, electrolytes, and solid-electrolyte…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
The future evolution of technological systems dedicated to improve energy efficiency will strongly depend on effective and reliable Energy Storage Systems, as key components for Smart Grids, microgrids and electric mobility. Besides…
Electrochemistry is the underlying mechanism in a variety of energy conversion and storage systems, and it is well known that the composition, structure, and properties of electrochemical materials near active interfaces often deviates…
The physical principles are studied for the optimal design of a quantum multiwell heterostructure working as an electrostatic energy storage device. We performed the search for an optimal multiwell trapping potential for electrons that…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
In this paper, we introduce an approach for the prediction of capacity for over 100,000 spinel compounds relevant for battery materials, from which we propose the 20 most promising candidate materials. In the design of batteries, selecting…
This paper presents a framework for deriving the storage capacity that an electricity system requires in order to satisfy a chosen risk appetite. The framework takes as inputs user-defined event categories, parameterised by peak…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
Autonomous experimentation systems have been used to greatly advance the integrated computational materials engineering (ICME) paradigm. This paper outlines a framework that enables the design and selection of data collection workflows for…
The development of green and biodegradable electrical components is one of the main fronts of research to overcome the growing ecological problem related to the issue of electronic waste. At the same time, such devices are highly desirable…
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, analytical, numerical, and data-driven…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…