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Charge carrier dynamics critically affect the efficiency and stability of organic photovoltaic devices, but they are challenging to model with traditional analytical methods. We introduce \b{eta}-Linearly Decoded Latent Ordinary…
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…
Cycle life is critically important in applications of rechargeable batteries, but lifetime prediction is mostly based on empirical trends, rather than mathematical models. In practical lithium-ion batteries, capacity fade occurs over…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
The morphologies of crystalline lithium peroxide (Li2O2) discharge products in Li-O2 batteries have been shown to exhibit a dependency on subtle variations within the battery cell-operating environment including exposure to ambient air,…
Solid state batteries can be built based on thiophosphate electrolytes such as beta-Li3PS4. For the preparation of these electrolytes, various solvent-based routes have been reported. For recycling of end-of-life solid state batteries based…
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…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
The Cahn-Hilliard reaction model, a nonlinear, evolutionary PDE, was introduced to model phase separation in lithium-ion batteries. Using Butler-Volmer kinetics for electrochemical consistency, this model allows lithium-ions to enter the…
A nonequilibrium thermodynamic model is presented for the nonisothermal lithium-ion battery cell. Coupling coefficients, all significant for transport of heat, mass, charge and chemical reaction, were used to model profiles of temperature,…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics…
Designing lithium-ion batteries for long service life remains a challenge, as most cells are optimized for beginning-of-life metrics such as energy density, often overlooking how design and operating conditions shape degradation. This work…
Wearable electronic devices and gadgets raise the need for flexible, thin and lightweight batteries. In this article we present for the first time, a unique, single-step method for the preparation of a membrane-electrode assembly for…
Understanding battery degradation in electric vehicles (EVs) under real-world conditions remains a critical yet under-explored area of research. Central to this investigation is the challenge of estimating the specific degradation modes in…
In the context of calling for low carbon emissions, lithium-ion batteries (LIBs) have been widely concerned as a power source for electric vehicles, so the fundamental science behind their manufacturing has attracted much attention in…
Despite numerous experimental and theoretical investigations of the mechanical behavior of high-capacity Si and Ge Li-ion battery anodes, our basic understanding of swelling-driven fracture in these materials remains limited. Existing…
The cycling performance of lithium-ion batteries is closely related to the expansion effect of anode materials during charge and discharge processes. Studying the mechanical field evolution of anode materials is crucial for evaluating…