Related papers: How to adequately describe full range intercalatio…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
We consider the effects of anisotropic coherency strain (due to lattice mismatch) on phase separation in intercalation materials, motivated by the high-rate Li-ion battery material \fepo. Using a phase-field model coupled to elastic…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
The paper provides a comprehensive battery storage modelling approach, which accounts for operation- and degradation-aware characteristics, i.e., variable efficiency, internal resistance growth, and capacity fade. Based on the available…
The problem of the orientational ordering transition for lattice-gas models of liquid crystals is discussed in the low-dimensional case $d=1,2$. For isotropic short-range interactions, orientational long-range order at finite temperature is…
In this work the mechanism of Li insertion/intercalation in the anode materials InSb and Cu$_2$Sb is investigated by means of the first principles total energy calculations. The total charge densities for the lithiated products of the two…
Optical levitation of nanoscale particles has emerged as a platform for precision measurement. Extremely low damping, together with optical interferometric position detection, makes possible exquisite force measurement and promises…
The difficult intercalation of sodium (Na) into graphite is studied by systematic and long-time investigations (of up to 2 years) using highly oriented pyrolytic graphite (HOPG). By studying chemical insertion of solid, liquid and gaseous…
In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the…
Highly inelastic electron scattering is analyzed within the context of the unified relativistic approach previously considered in the case of quasielastic kinematics. Inelastic relativistic Fermi gas modeling that includes the complete…
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…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate--adsorbate interactions. A general strategy for…
Ab-initio electron - liquid phase xenon fully differential cross-sections for electrons scattering in liquid xenon are developed from a solution of the Dirac-Fock scattering equations, using a recently developed framework [1] which…
Ion intercalation of perovskite oxides in liquid electrolytes is a very promising method for controlling their functional properties while storing charge, which opens the potential application in different energy and information…
Battery function is determined by the efficiency and reversibility of the electrochemical phase transformations at solid electrodes. The microscopic tools available to study the chemical states of matter with the required spatial resolution…