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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…
Interplay of Coulomb interaction energy, free ion entropy, and conformational elasticity is a fascinating aspect in polyelectrolytes (PEs). We develop a theory for complexation of two oppositely charged PEs, a process known to be the…
Following requirements of the plasma processing industry for increasing throughput, capacitively coupled plasma reactors with large area electrodes driving by very high frequency sources have been proposed. However, such reactors with…
The XDEM multi-physics and multi-scale simulation platform roots in the Ex- tended Discrete Element Method (XDEM) and is being developed at the In- stitute of Computational Engineering at the University of Luxembourg. The platform is an…
Aqueous rechargeable batteries are promising energy storage devices for the high safety, environmental friendliness, and easy assembly. However, their cycle stability and low temperature performance are limited by the narrow electrochemical…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
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.…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
Electronic stopping (ES) of energetic atoms is not taken care of by the interatomic potentials used in molecular dynamics (MD) simulations when simulating collision cascades. The Lindhard-Scharff (LS) formula for electronic stopping is…
We report on a new methodological approach to electrodynamics based on a fluidic viewpoint. We develop a systematic approach establishing analogies between physical magnitudes and isomorphism (structure-preserving mappings) between systems…
This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular…
We use a coarse-grained molecular dynamics model to study the electrophoretic behaviour of flexible polyelectrolyte chains. We first characterize the static properties of the model with respect to the chain length, the polyelectrolyte…
Electrical impedance tomography is an imaging modality for extracting information on the interior structure of a physical body from boundary measurements of current and voltage. This work studies a new robust way of modeling the contact…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
We report a new technique for fabricating metallic electrodes on insulating substrates with separations on the 1 nm scale. The fabrication technique, which combines lithographic and electrochemical methods, provides atomic resolution…