Related papers: Mathematical analysis of a thermodynamically consi…
Laboratory and numerical corrosion experiments impose an electric potential on the metal surface, differing from natural corrosion conditions, where corrosion typically occurs in the absence of external current sources. In this work, we…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low…
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…
We present a porous electrode model for lithium-ion batteries using Butler--Volmer reaction kinetics. We model lithium concentration in both the solid and fluid phase along with solid and liquid electric potential. Through asymptotic…
We show how the stability conditions for a system of interacting fermions that conventionally involve variations of thermodynamic potentials can be rewritten in terms of one- and two-particle correlators. We illustrate the applicability of…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
An integrable nonlinear model for the time-dependent equilibration of a bosonic system that has been devised earlier is solved exactly with boundary conditions that are appropriate for a truncated Bose-Einstein distribution, and include the…
A phase field (PF) based electrochemical model is presented for simulation of galvanic corrosion. Distributions of electrolyte potential and current density on anode and cathode surfaces are obtained by coupling the phase field variable…
We introduce the idea of weakly coherent collisional models, where the elements of an environment interacting with a system of interest are prepared in states that are approximately thermal, but have an amount of coherence proportional to a…
We establish a logarithmic stability estimate for the problem of detecting corrosion by a single electric measurement. We give a proof based on an adaptation of the method initiated in \cite{BCJ} for solving the inverse problem of…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
Spectral approximation based on Hermite-Fourier expansion of the Vlasov-Poisson model for a collisionless plasma in the electro-static limit is provided, by including high-order artificial collision operators of Lenard-Bernstein type. These…
In this paper, we consider a drift-diffusion system describing the corrosion of an iron based alloy in a nuclear waste repository. In comparison with the classical drift-diffusion system arising in the modeling of semiconductor devices, the…
This work is part of a general study on the long-term safety of the geological repository of nuclear wastes. A diffusion equation with a moving free boundary in one dimension is introduced and studied. The model describes some mechanisms…
We derive and implement a suitable boundary condition for the kinetic description of the electrons inside a plasma, which takes into account microphysical processes inside the wall. It is based on the surface scattering kernel, which…
A model for the collisional stopping of ions on free electrons in warm dense matter is developed and explored. It is based on plasma kinetic theory, but with modifications to address the warm dense matter regime. Specifically, it uses the…