Related papers: Computational Model for Predicting Particle Fractu…
Over 50 years ago, Anderson and Blount proposed that ferroelectric-like structural phase transitions may occur in metals, despite the expected screening of the Coulomb interactions that often drive polar transitions. Recently, theoretical…
Particle breakage due to collisional interactions plays a vital role in the development of several phenomena in science and engineering. The nonlinear collisional breakage equations (NCBEs) are a significant set of equations in this…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
The sequential group-by-group charging/discharging in Li batteries with phase-separation thermodynamics was detected by numerical simulations and justified by several experiments published in literature. The present work is the first to…
Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…
Lithium-ion batteries (LIBs) have an important role in the shift required to achieve a global net-zero carbon target of 2050. Electrode manufacture is amongst the most expensive steps of the LIB manufacturing process and, despite its…
Lithium (Li) plating on graphite is a significant degradation mechanism in Li-ion batteries. While numerous experimental techniques have been used to study Li plating in laboratory cells, investigations of commercial high-energy cells often…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
A discrete-element method (DEM) assembly of virtual particles is calibrated to approximate the behavior of a natural sand in undrained loading. The particles are octahedral, bumpy clusters of spheres that are compacted into assemblies of…
We present a new theoretical and computational framework for modelling electro-chemo-mechanical fracture. The model combines a phase field description of fracture with a fully coupled characterisation of electrolyte behaviour, surface…
The elastic scattering process $\Lambda p\to\Lambda p$ offers insights on multiple problems in nuclear physics. $\mathrm{SU}(3)_F$ symmetry implies a close agreement between the $\Lambda p$ and $pp$ scattering cross sections. The $\Lambda…
Accurate estimation of the internal states of lithium-ion batteries is key towards improving their management for safety, efficiency and longevity purposes. Various approaches exist in the literature in this context, among which designing…
The discrete element method (DEM) is a powerful tool for simulating granular soils, but its high computational demand often results in extended simulation times. While the effect of particle size has been extensively studied, the potential…
We propose a dissipative electro-elastic network model (DENM) to describe the dynamics and statistics of electrostatic fluctuations at active sites of proteins. The model combines the harmonic network of residue beads with overdamped…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Accurately predicting friction in sliding interfaces that contain third body wear particles is critical for engineering applications such as sliding movement in pistons, bearings, or metal forming. We present a hierarchical multiscale…
We present perturbative quantum chromodynamics (pQCD) predictions for the modification to the yield of high-momentum particles in very light ion collisions - ${}^{10}\mathrm{B} + {}^{10}\mathrm{B}$, ${}^{6}\mathrm{Li} + {}^{6}\mathrm{Li}$,…