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A formulation is presented to efficiently model ionic conduction inside, i.e. across and along, grain boundaries. Efficiency and accuracy is achieved by reducing it to a two-dimensional manifold while guaranteeing the conservation of mass…
Optoionics, a promising new field that aims at controlling ion dynamics using light, links photovoltaic power generation with electrochemical charge storage. This has the potential to drive and accelerate the energy revolution by utilizing…
This work presents a comprehensive study on the aging behavior of 18650-type lithium-ion batteries, focusing on the uneven intercalation of lithium ions during fast charging processes. It introduces a novel approach using color visual…
Sharing scientific data, with the objective of making it fully discoverable, accessible, assessable, intelligible, usable, and interoperable, requires work at the disciplinary level to define in particular how the data should be formatted…
The rate performance of any electrode or solid electrolyte material used in a battery is critically dependent on the migration barrier ($E_m$) governing the motion of the intercalant ion, which is a difficult-to-estimate quantity both…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Battery-powered sensors deployed in the Internet of Things (IoT) require energy-efficient solutions to prolong their lifetime. When these sensors observe a physical phenomenon distributed in space and evolving in time, the collected…
Recent advances in generative models have introduced a new paradigm for the inverse design of inorganic materials, enabling the discovery of new crystalline structures with desired properties. However, existing generative models focus…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…
The integration of renewable energy into the power grid is often hindered by its fragmented infrastructure, leading to inefficient utilization due to the variability of energy production and its reliance on weather conditions. Battery…
Battery degradation remains a critical challenge in the pursuit of green technologies and sustainable energy solutions. Despite significant research efforts, predicting battery capacity loss accurately remains a formidable task due to its…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Scientific workflows are powerful tools for management of scalable experiments, often composed of complex tasks running on distributed resources. Existing cyberinfrastructure provides components that can be utilized within repeatable…
The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…
The problem of testing random number generators is considered and it is shown that an approach based on algorithmic information theory allows us to compare the power of different tests in some cases where the available methods of…
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…
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable…
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode materials are still based on those identified in the 1990s.…
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueous batteries relying on Zn$^{2+}$ intercalation processes.…