Computational models including electrode polarization can be essential to study electrode/electrolyte interfacial phenomena more realistically. We present here a constant-potential classical molecular dynamics simulation method based on the extended Lagrangian formulation where the fluctuating electrode atomic charges are treated as independent dynamical variables. The method is applied to a graphite/ionic liquid system for the validation and the interfacial kinetics study. While the correct adiabatic dynamics is achieved with a sufficiently small fictitious mass of charge, static properties have been shown to be almost insensitive to the fictitious mass. As for the kinetics study, electrical double layer (EDL) relaxation and ion desorption from the electrode surface are considered. We found that the polarization slows EDL relaxation greatly whereas it has little impact on the ion desorption kinetics. The findings suggest that the polarization is essential to estimate the kinetics in nonequilibrium processes, not in equilibrium. © 2019 Wiley Periodicals, Inc.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1002/jcc.25865 | DOI Listing |
Sensors (Basel)
January 2025
Institute of Nanotechnologies, Electronics and Equipment Engineering, Southern Federal University, 347922 Taganrog, Russia.
One of the challenging problems in the research and development of vibration sensors relates to the formation of Ohmic contacts for the removal of an electrical signal. In some cases, it is proposed to use arrays of carbon nanotubes (CNTs), which can serve as highly elastic electrode materials for vibration sensors. The purpose of this work is to study the effect of a current-collecting layer of CNTs grown over silicon on the properties of a lead zirconate titanate (PZT) film, which is frequently employed in mechanical vibration sensors or energy harvesters.
View Article and Find Full Text PDFMolecules
January 2025
State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China.
Niobium pentoxide (T-NbO) is a promising anode material for dual-ion batteries due to its high lithium capacity and fast ion storage and release mechanism. However, T-NbO suffers from the disadvantages of poor electrical conductivity and fast cycling capacity decay. Herein, a nitrogen-doped three-dimensional porous carbon (RMF) was prepared for loading niobium pentoxide to construct a composite system with excellent electrochemical performance.
View Article and Find Full Text PDFBiosensors (Basel)
January 2025
Biomedical Engineering Program, Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23508, USA.
Cell lysis is the starting step of many biomedical assays. Electric field-based cell lysis is widely used in many applications, including point-of-care (POC) applications, because it provides an easy one-step solution. Many electric field-based lysis methods utilize micro-electrodes to apply short electric pulses across cells.
View Article and Find Full Text PDFAdv Mater
January 2025
State Key Laboratory of High-Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China.
Differentiating photoelectric response in a single material with a simple approach is desirable for all-in-one optoelectronic logical devices. In ferroelectric materials, significantly distinct photoelectric features should be observed if they are in diverse polarization states, unveiling a possible pathway to realize multifunctional optoelectronic logic gates through ferroelectric polarization design. In this study, the Ti self-doping strategy is first applied to 0.
View Article and Find Full Text PDFSci Rep
January 2025
Shandong Key Laboratory of Medical Physics and Image Processing & Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan, 250358, China.
Borophene, as a new material with various configurations, has attracted significant research attention in recent years. In this study, the electronic properties of a series of χ-type borophene nanoribbons (BNRs) are investigated using a first-principles approach. The results show that the width and edge pattern of the nanoribbons can effectively tune their electronic properties.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!