Related papers: Solution-corrected Constant Potential Model for CO…
Polymer electrolytes present a promising solution to the challenges posed by aqueous electrolytes in energy storage systems, offering the flexibility needed for wearable electronics. Despite the increasing interest in polymer…
Recently an improved long-range model for electrolyte solutions was developed that is applicable from infinite dilution to pure salt. This paper tests this claim for the first time applying it to the calculation of liquid-liquid equilibria…
It is known that homogeneous distribution of particles in Coulomb-like systems can be unstable, and spatially inhomogeneous structures can be formed. A simple method for describing such inhomogeneous systems and obtaining spacial…
Asymmetric valences in a binary electrolyte can significantly affect the performance of systems such as reverse electrodialysis cells, batteries, and supercapacitors. To generate a theoretical understanding of this effect, we consider a…
The Poisson-Nernst-Planck (PNP) equations are fundamental for modeling ion transport in electrochemical systems, capturing the intricate interplay of concentration gradients, electric fields, and ion fluxes essential for applications such…
We present a theory that enables us to calculate the effective surface charge of colloidal particles and to efficiently obtain titration curves for different salt concentrations. The theory accounts for the shift of pH of solution due to…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
The rapid spread of Lithium-ions batteries (LiBs) for electric vehicles calls for the development of accurate physical models for Battery Management Systems (BMSs). In this work, the electrochemical Single Particle Model (SPM) for a…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
In this study, we conduct 2D3V Particle-In-Cell simulations of hollow cathodes, encompassing both the channel and plume region, with an emphasis on plasma switch applications. The plasma in the hollow cathode channel can exhibit kinetic…
Strong-field ionization of polar molecules contains rich dynamical processes such as tunneling, excitation, and Stark shift. These processes occur on a sub-cycle time scale and are difficult to distinguish in ultrafast measurements. Here,…
We develop a thermodynamic description of particles held at a fixed surface potential. This system is of particular interest in view of the continuing controversy over the possibility of a fluid-fluid phase separation in aqueous colloidal…
The Debye-H\" uckel formula for ionic activity coefficients is extended for concentrated solutions by solving a simple model of many-body Coulomb correlations and adding the Born solvation energy. Given the bulk permittivity, our formula is…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
Grand canonical Monte Carlo simulation results are reported for an electric double layer modelled by a planar charged hard wall, anisotropic shape cations, and spherical anions at different electrolyte concentrations and asymmetric…
Electrochemical reduction of CO2 to CO is a promising strategy. However, achieving high Faradaic efficiency with high current density using ILs electrolyte remains a challenge. In this study, the IL N octyltrimethyl 1,2,4 triazole ammonium…
The quantum electrodynamics (QED) corrections are directly incorporated into the most accurate treatment of the correlation corrections for ions with complex electronic structure of interest to metrology and tests of fundamental physics. We…