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The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
Effective early-stage detection of internal short circuit in lithium-ion batteries is crucial to preventing thermal runaway. This report proposes an effective approach to address this challenging issue, in which the current change, state of…
The paper presents a model of lateral phase separation in a two component material surface. The resulting fourth order nonlinear PDE can be seen as a Cahn-Hilliard equation posed on a time-dependent surface. Only elementary tangential…
We compare the dispersion of the charges in a central rapidity box according to the Dual Parton Model with the predictions of statistical models. Significant deviations are found in heavy ion collisions at RHIC and LHC energies. Hence the…
A scheme for implementing quantum batteries in a realizable and controllable platform based on a trapped ion chain driven by a mechanical oscillator is proposed. The effects of the hopping interaction between the two-level ions and the…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…
We present numerical results on diffractive dissociation with large invariant mass diffractive final states in the scattering of an electron off a hadron. The diffractive large-mass resummation is performed using the nonlinear…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
In this study, a multiphysics model fully coupling mass transport, deformation, phase field, and fatigue damage was developed to investigate the cracking and fracturing behaviours of Si particles during the single lithiation-delithiation…
Obtaining a complete picture of local processes still poses a significant challenge in battery research. Here we demonstrate an in-situ combination of multimodal neutron imaging with neutron diffraction for spatially resolved operando…
Classical theories of chemical kinetics assume independent reactions in dilute solutions, whose rates are determined by mean concentrations. In condensed matter, strong interactions alter chemical activities and create inhomogeneities that…
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…
We present and discuss a mathematical model for the operation of bilayer organic photovoltaic devices. Our model couples drift-diffusion-recombination equations for the charge carriers (specifically, electrons and holes) with a…
Most mathematical models of the transport of charged species in battery electrodes require a constitutive relation describing intercalation of Lithium, which is a reversible process taking place on the interface between the electrolyte and…
This paper extends the Lorentz-Abraham model of an electron (i.e. the equations of motion for a small spherical shell of charge, which is rigid in its proper frame) to treat a small spherically symmetric charge distribution, allowing for…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…