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Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
As the design of single-component battery electrodes has matured, the battery industry has turned to hybrid electrodes with blends of two or more active materials to enhance battery performance. Leveraging the best properties of each…
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…
The development of non-uniform reaction current distribution within porous electrodes is a ubiquitous phenomenon during battery charging / discharging and frequently controls the rate performance of battery cells. Reaction inhomogeneity in…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
In this paper we review several approaches to mathematical modeling of simple battery cells and develop these ideas further with emphasis on charge recovery and the response behavior of batteries to given external load. We focus on models…
It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…
In a pouch cell battery, the intercalation of lithium ions into the active particles means the electrodes want to expand. However, since the electrodes are attached to stiff current collectors, this expansion is constrained, leading to a…
We show that a cyclic unitary process can extract work from the thermodynamic equilibrium state of an engineered quantum dissipative process. Systems in the equilibrium states of these processes serve as batteries, storing energy. The…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
An increasing current through a superconductor can result in a discontinuous increase in the differential resistance at the critical current. This critical current is typically associated either with breaking of Cooper-pairs (de-pairing) or…
Voltage-based battery metrics are ubiquitous and essential in battery manufacturing diagnostics. They enable electrochemical "fingerprinting" of batteries at the end of the manufacturing line and are naturally scalable, since voltage data…
The question of decoupling and freeze-out is reinvestigated and analysed in terms of transparent semi-classical decoupling formulae, which provide a smooth decoupling in time both, for single and two particle inclusive spectra. They…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
The increasing need for portable and large-scale energy storage systems requires development of new, long lasting and highly efficient battery systems. Solid state NMR spectroscopy has emerged as an excellent method for characterizing…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We analyze wave functions constructed as a sum of product of two-electron functions, or as a polynomial of geminals, to investigate their ability to represent the ground state of a strongly correlated few-body system. The known difficulty…
The in-plane optical conductivity of Bi2Sr2CaCu2O8+d thin films with small carrier density (underdoped) up to large carrier density (overdoped) is analyzed with unprecedented accuracy. Integrating the conductivity up to increasingly higher…
We investigate work extraction in open quantum batteries composed of interacting spin chains weakly coupled to engineered environments. Focusing on two- and four-qubit XX models initially prepared in thermal Gibbs states, we analyze how…