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Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar,…
Memristor-based neural networks provide an exceptional energy-efficient platform for artificial intelligence (AI), presenting the possibility of self-powered operation when paired with energy harvesters. However, most memristor-based…
The charge of a polyelectrolyte (PE) controls myriads of phenomena in biology, biotechnology, and materials science, but still remains elusive from an understanding. Considering the adsorption of counterions on an isolated PE chain, an…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
Organic reaction, the foundation of modern chemical industry, is crucial for new material development and drug discovery. However, deciphering reaction mechanisms and modeling multi-molecular relationships remain formidable challenges due…
Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge…
Lithium electrolytes are commonly described using separate conceptual frameworks for local coordination chemistry, electrostatic screening, and ionic transport. This separation is effective in dilute conditions but breaks down at higher…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
We present a general scheme for finding the exact eigenstates of two electrons, with on-site repulsive potentials U_i, on I impurities in a macroscopic crystal. The model describes impurities in doped semiconductors and artificial molecules…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
Cutting edge detectors push sensing technology by further improving spatial and temporal resolution, increasing detector area and volume, and generally reducing backgrounds and noise. This has led to a explosion of more and more data being…
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
Accurately predicting the lifetime of battery cells in early cycles holds tremendous value for battery research and development as well as numerous downstream applications. This task is rather challenging because diverse conditions, such as…
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexity with respect to system sizes leads to prohibitive…
Battery degradation, which is the reduction of performance over time, is one of the main roadblocks to the wide deployment of lithium-ion batteries. Physics-based models, such as those based on the Doyle-Fuller-Newman model, are invaluable…
Here we discuss two alternative approaches for building flexible batteries for applications in smart textiles. The first approach uses well-studied inorganic electrochemistry (Al-NaOCl galvanic cell) and innovative packaging in order to…
Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…
The design-make-test-analyze cycle in early-stage drug discovery remains constrained primarily by the "make" step: small-molecule synthesis is slow, costly, and difficult to scale or automate across diverse chemotypes. Enumerated chemical…
A model of a lithium-ion battery containing a cosolvent electrolyte is developed and implemented within the open-source PyBaMM platform. Lithium-ion electrolytes are essential to battery operation and normally contain at least two solvents…