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Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…
Accurate thermal analysis of composites and porous media requires detailed characterization of local thermal properties in small scale. For some important applications such as lithium-ion batteries, changes in the properties during the…
This work presents an analysis of the ion outflow from magnetic reconnection throughout fully kinetic simulations with typical laboratory plasmas values. A symmetric initial configuration for the density and magnetic field is considered…
We use machine learning models to predict ion density and electron temperature from visible emission spectra, in a high energy density pulsed-power-driven aluminum plasma, generated by an exploding wire array. Radiation transport…
Methods of elucidating the mechanisms of fast-ion conduction in solid-state materials are pivotal for advancements in energy technologies such as batteries, fuel cells, sensors, and supercapacitors. In this study, we examine the ionic…
Artificial Intelligence algorithms are introduced in this work as a tool to predict the performance of new chemical compounds as alternative propellants for electric propulsion, focusing on predicting their ionisation characteristics and…
Recently there has been an increase in demand for soft and biocompatible electronic devices capable of withstanding large stretch. Ionically conductive polymers present a promising class of soft materials for these emerging applications due…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
Ion channels are protein structures that facilitate the selective passage of ions across the membrane cells of living organisms. They are known for their high conductance and high selectivity. The precise mechanism between these two…
Slow ionic transport and high voltage drop (IR drop) of homogeneous porous electrodes are the critical causes of severe performance degradation of lithium-ion (Li-ion) batteries under high charging rates. Herein, we demonstrate that a…
Amorphous solids can flow over very long periods of time. Solid flow can also be artificially enhanced by creating defects, as by Ion Beam Sputtering (IBS) in which collimated ions with energies in the 0.1 to 10 keV range impact a solid…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
A formulation is presented to efficiently model ionic conduction inside, i.e. across and along, grain boundaries. Efficiency and accuracy is achieved by reducing it to a two-dimensional manifold while guaranteeing the conservation of mass…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
The problem for molecular identification knows many solutions which include mass spectrometers whose mass sensitivity depends on the performance of the detector involved. The purpose of this article is to show by means of molecular dynamics…