Related papers: Electrode Potential Dependent Differential Capacit…
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum…
Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear quantum effects (NQEs) under a constant potential condition.…
We briefly elaborate the concept of electrochemical kinetics firstly, and introduce a method to separate current from potential sweep method of electrochemical kinetics for supercapacitors. The current in CV curves has been separated by…
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot…
Increasing the energy density in electric double layer capacitors (EDLCs), also known as supercapacitors, remains an active area of research. Specifically, there is a need to design and discover electrode and electrolyte materials with…
We present a study of the structure and differential capacitance of electric double layers of aqueous electrolytes. We consider Electric Double Layer Capacitors (EDLC) composed of spherical cations and anions in a dielectric continuum…
We calculate the baryon chemical potential ($\mu_B$) dependence of thermodynamic observables, i.e., pressure, baryon number density and susceptibility by lattice QCD using the canonical approach. We compare the results with those by the…
Modeling nanoscale capacitance presents particular challenge because of dynamic contribution from electrodes, which can usually be neglected in modeling macroscopic capacitance and nanoscale conductance. We present a model to calculate…
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical…
Impressive progress in the control of atomically thin crystals is now enabling the realization of gated structures in which two electrodes are separated by atomic scale distances. The electrical capacitance of these structures is determined…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
We review the overlap pathology of the Glasgow reweighting method for finite density QCD, and discuss the sampling bias that effects the determination of the ensemble-averaged fugacity polynomial expansion coefficients that form the Grand…