相关论文: Corrosion rates under charge-conservation conditio…
Predictions of corrosions in pipelines are valuable. Based on the available data sets, it is critical and useful, for example in preventive maintenance. This paper deals with this problem by two powerful statistical tools, i.e. theory of…
In the present article explicit expressions for the decay rate and energy level shifts of an atom in the presence of an ideal conducting wedge, two parallel plates and a half-sheet are obtained in the frame work of the canonical…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain…
In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…
We investigated the free corrosion potential at an interface between an Al electrode and an aqueous NaCl solution (NaCl(aq)) under acidic conditions via density functional theory combined with the effective screening medium and reference…
Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…
High Mach number collisionless shocks are found in planetary systems and supernova remnants (SNRs). Electrons are heated at these shocks to the temperature well above the Rankine-Hugoniot prediction. However processes responsible for…
Semiconductor lasers have been rapidly evolving to meet the demands of next-generation optical networks. This imposes much more stringent requirements on the laser reliability, which are dominated by degradation mechanisms (e.g., sudden…
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical, constant-charge and electronically…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
An incident fast ion in the electronic stopping regime produces a track of excitations which can lead to particle ejection and cratering. Molecular Dynamics simulations of the evolution of the deposited energy were used to study the…
Dissipative processes in relativistic fluids are known to be important in the analyses of the hot QCD matter created in high-energy heavy-ion collisions. In this work, I consider dissipative corrections to energy and conserved charge…
We present a microscopic model for systems showing resistivity saturation. An essentially exact quantum Monte-Carlo calculation demonstrates that the model describes saturation. We give a simple explanation for saturation, using charge…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
Lithium-ion batteries dominate battery research and industry due to their long research history and high energy density. However, increasing demand and limited lithium resources have raised lithium prices and battery costs, motivating…
The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…
Battery degradation modes influence the aging behavior of Li-ion batteries, leading to accelerated capacity loss and potential safety issues. Quantifying these aging mechanisms poses challenges for both online and offline diagnostics in…