相关论文: Accelerating battery research with an AI interface…

Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…

The paper provides a comprehensive battery storage modelling approach, which accounts for operation- and degradation-aware characteristics, i.e., variable efficiency, internal resistance growth, and capacity fade. Based on the available…

Optimal experimental design (OED) plays an important role in the problem of identifying uncertainty with limited experimental data. In many applications, we seek to minimize the uncertainty of a predicted quantity of interest (QoI) based on…

Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…

The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…

The production process involved in the creation of biofuels consists of a number of operations and steps that require a meticulous understanding of the parameters and metrics. The production techniques again differ depending on the…

Three-terminal electrochemical ionic synapses (EIoS) have recently attracted interest for in-memory computing applications. These devices utilize electrochemical ion intercalation to modulate the ion concentration in the channel material.…

To further improve Lithium-ion batteries (LiBs), a profound understanding of complex battery processes is crucial. Physical models offer understanding but are difficult to validate and parameterize. Therefore, automated machine-learning…

Designing molecules that must satisfy multiple, often conflicting objectives is a central challenge in molecular discovery. The enormous size of chemical space and the cost of high-fidelity simulations have driven the development of machine…

Physico-chemical continuum battery models are typically parameterized by manual fits, relying on the individual expertise of researchers. In this article, we introduce a computer algorithm that directly utilizes the experience of battery…

Designing lithium-ion batteries for long service life remains a challenge, as most cells are optimized for beginning-of-life metrics such as energy density, often overlooking how design and operating conditions shape degradation. This work…

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…

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…

We study the novel problem of blackbox optimization of multiple objectives via multi-fidelity function evaluations that vary in the amount of resources consumed and their accuracy. The overall goal is to approximate the true Pareto set of…

Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…

This paper studies system identification for nonlinear state-space models, a problem that arises across many fields yet remains challenging in practice. Focusing on maximum likelihood estimation, we employ Bayesian optimization (BayesOpt)…

Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…

The capacity fade of modern lithium ion batteries is mainly caused by the formation and growth of the solid-electrolyte interphase (SEI). Numerous continuum models support its understanding and mitigation by studying SEI growth during…

High-energy-density lithium metal batteries require electrolytes that enable fast ion transport and form a stable solid-electrolyte interphase (SEI) to sustain high-rate cycling, a process that remains challenging to capture experimentally.…

The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics…