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We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
Li-O$_2$ batteries (LOB) performance degradation ultimately occurs through the accumulation of discharge products and irreversible clogging of the porous electrode during the cycling. Electrode binder degradation in the presence of reduced…
The reliability and safety of Lithium-ion batteries (LiBs) are of great concern in the energy storage industry. Nevertheless, the real-time monitoring of their degradation remains challenging due to limited quantitative metrics available…
This paper deals with simulation of flow and transport in porous media such as transport of groundwater contaminants. We first discuss how macro scale equations are derived and which terms have to be closed by models. The transport of…
Liquid metal batteries are possible candidates for large scale energy storage offering a possible breakthrough of intermittent wind and solar energy exploitations. The major concern over their practical implementation is the operation at…
We simulate the electron transmission through insulating Mylar (PET) capillaries. We show that the mechanisms underlying the recently discovered electron guiding are fundamentally different from those for ion guiding. Quantum reflection and…
The Donnan model describes the electric double layer structure inside carbon micropores and is an essential element of larger-scale models for capacitive porous carbon electrodes for energy storage and water desalination. The Donnan model…
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…
Porous electrode theory, pioneered by John Newman and collaborators, provides a useful macroscopic description of battery cycling behavior, rooted in microscopic physical models rather than empirical circuit approximations. The theory…
As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…
Efficiency of Battery Energy Storage Systems (BESSs) is increasingly critical as renewable energy generation becomes more prevalent on the grid. Therefore, it is necessary to study the energy efficiency of lithium-ion batteries, which are…
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…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
Charge selective interlayers are crucial in thin-film photovoltaics, such as organic and Perovskite solar cells. Charge transporting layers (doped and undoped) constitute perhaps the most important class of charge selective interlayers;…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…
Accounting for concentration-polarization (CP) is critical for modeling solute transport in membrane separation processes. In a mixed-electrolyte solution, ions CP is affected not only by diffusion and advection but also by…
Cycling efficiency and rate capability of porous copper-coated, amorphous silicon thin-film negative electrodes are compared to equivalent silicon thin-film electrodes in lithium-ion batteries. The presence of a copper layer coated on the…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
Upon insertion and extraction of lithium, materials important for electrochemical energy storage can undergo changes in thermal conductivity (${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to evolution of the…