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Based on large-scale molecular dynamics simulations, we propose a new charging method that should be capable of charging a Lithium-ion battery in a fraction of the time needed when using traditional methods. This charging method uses an additional applied oscillatory electric field. Our simulation results show that this charging method offers a great reduction in the average intercalation time for Li + ions, which dominates the charging time. The oscillating field not only increases the diffusion rate of Li + ions in the electrolyte but, more importantly, also enhances intercalation by lowering the corresponding overall energy barrier.

While kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale in any but the simplest systems. Here we demonstrate such an identification by comparing simulations with experimental data. Using a dynamic lattice-gas model for the electrosorption of Br on Ag(1 0 0), we measure the scan-rate dependence of the separation between positive-and negative-going peaks in cyclic voltammetry and compare simulated and experimental peak separations. By adjusting the Monte Carlo attempt frequency, good agreement between simulated and experimental peak separations is achieved. It is also found that the uniqueness of the determination depends on the relative values of the adsorption/desorption and diffusion free-energy barriers.

We present Monte Carlo Simulations using an equilibrium latticegas model for the electrosorption of Cl on Ag(100) single-crystal surfaces. Fitting the simulated isotherms to chronocoulometry experiments, we extract parameters such as the electrosorption valency γ and the next-nearest-neighbor lateral interaction energy φ nnn . Both coverage-dependent and coverage independent γ were previously studied, assuming a constant φ nnn [I. Abou Hamad, Th. Wandlowski, G. Brown, P.A. Rikvold, J. Electroanal. Chem. 554-555 (2003) 211]. Here, a self-consistent, entirely electrostatic picture of the lateral interactions with a coverage-dependent φ nnn is developed, and a relationship between φ nnn and γ is investigated for Cl on Ag(100).