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Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
The degradation process of lithium-ion batteries is intricately linked to their entire lifecycle as power sources and energy storage devices, encompassing aspects such as performance delivery and cycling utilization. Consequently, the…
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,…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
Electrolyte filling is a time-critical step during battery manufacturing that also affects the battery performance. The underlying physical phenomena during filling mainly occur on the pore scale and are hard to study experimentally. In…
We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…
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…
Comprehensive calculations were performed to predict the phase behaviour of large spherical colloids mixed with small spherical colloids that act as depletant. To this end, the free volume theory (FVT) of Lekkerkerker et al. [Europhys.…
We study the effect of fluid flow on three-dimensional (3D) dendrite growth using a phase-field model on an adaptive finite element grid. In order to simulate 3D fluid flow, we use an averaging method for the flow problem coupled to the…
A data-driven solution is provided for the fast-charging problem of lithium-ion batteries with multiple safety and aging constraints. The proposed method optimizes the charging current based on the observed history of measurable battery…
A systematic field theory is presented for charged systems. The one-loop level corresponds to the classical Debye-H\"uckel (DH) theory, and exhibits the full hierarchy of multi-body correlations determined by pair-distribution functions…
Operando microscopy has unveiled key mechanistic insights in battery materials during early cycling, but long-term characterization to unveil material evolution, degradation, and failure remain limited. To address this gap, we develop a…
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…
Distributions of potential and lithium content inside lithium ion batteries highly affects their performance and durability. An increased heterogeneity of the lithium distribution is expected in thick electrodes with high energy densities…
This paper introduces a mathematical formulation of energy storage systems into a generation capacity expansion framework to evaluate the role of energy storage in the decarbonization of distributed power systems. The modeling framework…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…