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In this paper, we introduce and discuss an exactly energy-conserving Particle-in-Cell method for arbitrary curvilinear coordinates. The flexibility provided by curvilinear coordinates enables the study of plasmas in complex-shaped domains…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
Understanding how electrolyte-filled porous electrodes respond to an applied potential is important to many electrochemical technologies. Here, we consider a model supercapacitor of two blocking cylindrical pores on either side of a…
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…
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark of these methods is the use of "bridging" potential energy…
Ionic fluids under conductive confinement are central to technologies such as batteries, supercapacitors, and fuel cells. Their interfacial behavior governs energy storage and electrochemical processes. Despite their importance, the…
The processes of electron excitation, capture, and ionization were investigated in proton collisions with atomic hydrogen in the initial $n=1$ and $n=2$ states at impact energies from 1 to 300 keV. The theoretical analysis is based on the…
We address the critical and universal aspects of counterion-condensation transition at a single charged cylinder in both two and three spatial dimensions using numerical and analytical methods. By introducing a novel Monte-Carlo sampling…
In the realm of battery charging, several complex aspects demand meticulous attention, including thermal management, capacity degradation, and the need for rapid charging while maintaining safety and battery lifespan. By employing the…
The differential relation between the energy and electric charge of a dyon is derived. The relation expresses the derivative of the energy with respect to the electric charge in terms of the boundary value for the temporal component of the…
We exploit a prescription to observe directly the physical properties of the thermodynamic limit under continuously applied field in one-dimensional quantum finite lattice systems. By systematically scaling down the energy of the…
Macroscopic objects floating in an ionized gas (plasma walls) accumulate electrons more efficiently than ions because the influx of electrons outruns the influx of ions. The floating potential acquired by plasma walls is thus negative with…
Operations performing on quantum batteries are extended to scenarios where we no longer force the existence of definite causal order of occurrence between distinct processes. In contrast to standard theories, the so called indefinite causal…
Electrochemical desalination devices that use redox-active cation intercalation electrodes show promise for desalination of salt-rich water resources with high water recovery and low energy consumption. While previous modeling and…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
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.…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
The venerable theory of electrokinetic phenomena rests on the hypothesis of a dilute solution of point-like ions near a weakly charged surface, whose potential relative to the bulk is of order the thermal voltage ($kT/e \approx 25$ mV at…
We introduce a quantum Monte Carlo method at finite temperature for interacting fermionic models in the canonical ensemble, where the conservation of the particle number is enforced. Although general thermodynamic arguments ensure the…