Related papers: Electrode Potential Dependent Differential Capacit…
Elucidating electrostatic surface potentials contributes to a deeper understanding of the nature of matter and its physicochemical properties, which is the basis for a wide field of applications. Scanning quantum dot microscopy, a recently…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials $\mu$ will lead to an identical number of electrons, $N$, on the atom.…
An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…
We study the finite density phase transition in the lattice QCD at real chemical potential. We adopt canonical approach and the canonical partition function is constructed for Nf=2 QCD. After derivation of the canonical partition function…
We revisit a classical problem of theoretical electrochemistry: the response of an electric double layer capacitor (EDLC) subject to a small, suddenly applied external potential. We solve the Debye-Falkenhagen equation to obtain exact…
Paired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization. However, its industrial feasibility remains…
The theoretical model of a volcano-type size dependence of extraordinary catalytic activity of gold nanoparticles in CO oxidation is proposed based on the electronic theory of catalysis, the jellium model of metal clusters and the d-band…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
Properties of QCD at finite imaginary chemical potential are revisited to utilize for the model building of QCD in low energy regimes. For example, the electric holonomy which is closely related to the Polyakov-loop drastically affects…
We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons…
We study adiabatic quantum quenches across a quantum multicritical point (MCP) using a quenching scheme that enables the system to hit the MCP along different paths. We show that the power-law scaling of the defect density with the rate of…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport…
The characterization of nanostructued materials under reactive environments is challenging due to the complexity of the structural motifs involved and their chemical transformations. Global optimization approaches allow predicting stable…
Since electrons in a ballistic regime perceive a carbon nanotube or a graphene layer structure as a continuous medium, we can use the study of the quantum dynamics of one electron constrained to a curve or surface to obtain a qualitative…
Achieving large-scale kinetic modelling is a crucial task for the development and optimization of modern plasma devices. With the trend of decreasing pressure in applications such as plasma etching, kinetic simulations are necessary to…
We report electron-beam activated motion of a catalytic nanoparticle along a graphene step edge and associated etching of the edge. This approach enables beam-controlled etching of matter through activated electrocatalytic processes. The…