Related papers: How to estimate solid-electrolyte interphase featu…
The solvation environments of Li$^+$ in conventional non-aqueous battery electrolytes, such as LiPF$_6$ in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize the transport properties of…
When a liquid mixture is subjected to external electric fields, ionic screening leads to field gradients. We point out that if the mixture is initially in the homogeneous phase, this screening can bring about a robust phase-separation…
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…
The screening of a test charge by partially degenerate non-ideal free electrons at conditions related to warm dense matter and dense plasmas is investigated using linear response theory and the local field correction based on ab inito…
We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
The method of assessing porosity using images from scanning electron microscopy is ineffective in situations where the substrate and the coating have a significantly different average atomic number, which results in a different contrast of…
This review concentrates on the specific properties and characteristics of damage structures generated with high-energy ions in the electronic energy loss regime. Irradiation experiments with so-called swift heavy ions (SHI) find…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
This paper is concerned with the analysis of effective thermomechanical properties of multi- layered materials of interest for solid oxide fuel cells (SOFC) and lithium ions batteries fabrication. The recently developed asymptotic…
Next generation batteries based on lithium (Li) metal anodes have been plagued by the dendritic electrodeposition of Li metal on the anode during cycling, resulting in short circuit and capacity loss. Suppression of dendritic growth through…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to…
A rigorous evaluation of the complete gauge-invariant set of the screened one-loop QED corrections to the hyperfine structure and g factor in lithiumlike heavy ions is presented. The calculations are performed in both Feynman and Coulomb…
A new type of phase separation in the polyelectrolyte solutions consisting of several types of charged macromolecules differing in their degree of ionization is predicted via a general thermodynamic consideration. We show that even a small…