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Modern scientific simulations generate massive volumes of data, creating significant challenges for I/O and storage systems. Error-bounded lossy compression (EBLC) offers a solution by reducing data set sizes while preserving data quality…
Temperature dependence of the capacitance of the electrical double layer (EDL) in concentrated electrolytes/ionic liquids has been under debates for decades. To rationalise the capacitance vs temperature dependence, we run molecular…
When two electrode open-circuit potentials form a full-cell OCV (open-circuit voltage) model, cell-level SOH (state of health) parameters related to LLI (loss of lithium inventory) and LAM (loss of active materials) naturally appear. Such…
Redox Flow Batteries are a promising option for large-scale stationary energy storage. The vanadium redox flow battery is the most widely commercialized system thanks to its chemical stability and performance. This work aims to optimize the…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
The ongoing scientific interest in the properties and structure of electric double layers (EDLs) stems from their pivotal role in (super)capacitive energy storage, energy harvesting, and water treatment technologies. Classical density…
In nonlinear systems, small perturbations are conventionally attributed to negligible nonlinearity, justifying linear approximations. Here, we uncover a notable exception to this paradigm in an electrokinetic (EK) flow. Using a novel dual…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complemented molecular dynamics simulations with density functional…
It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…
Currently, the characterization of electric energy storage units used for power system operation and planning models relies on two major assumptions: charge and discharge efficiencies, and power limits are constant and independent of the…
Further progress in the development of ECR ion sources (ECRIS) requires deeper understanding of the underlying physics. One of the topics that remains obscure, though being crucial for the performance of the ECRIS, is the electron energy…
Various models leading to predictions of negative capacitance, C, are briefly reviewed. Their relation to the nature of electric control is discussed. We reconfirm that the calculated double layer capacitance can be negative under S-control…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature calls for characterization tools that provide operando and…
The amorphous propagation of microstructures during the electrochemical charging of a battery is the main reason for the capacity decay and short circuit. The charge distribution across the micro-structure is the result of both local and…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Solid state batteries have emerged as a potential next-generation energy storage device due to safety and energy density advantages. Development of electrolyte is one of the most important topics in solid state batteries. Electrochemical…
The development of novel electrolytes and electrodes for supercapacitors is hindered by a gap of several orders of magnitude between experimentally measured and theoretically predicted charging timescales. Here, we propose an electrode…
Cathode particle fracture is widely recognised as a major degradation mechanism in lithium-ion batteries, yet cracking also permits electrolyte wetting of newly exposed internal surfaces, modifying interfacial reaction pathways. The…