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The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
Fast-charging of lithium-ion batteries is essential for electric vehicle adoption, but aggressive charging can accelerate its degradation and create safety risks. This study investigates a control framework that coordinates charging current…
The ionic selectivity of nanopores is crucial for the energy conversion based on nanoporous membranes. It can be significantly affected by various parameters of nanopores and the applied fields driving ions through porous membranes. Here,…
The ability of semipermeable membranes to selectively impede the transport of undesirable solutes is key to many applications. Yet, obtaining a systematic understanding of how membrane structure affects selectivity remains elusive due to…
Surface charging is a ubiquitous phenomenon with important consequences. On one hand, surface charging underpins emerging technologies such as triboelectric nanogenerators; on the other, uncontrolled charging can damage delicate…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
Permeable porous coatings on a flat solid support significantly impact its electrostatic and electrokinetic properties. Existing work has focused on simplified cases, such as weakly charged and/or thick porous films, with limited…
Electrolyte filling is a time-critical step during battery manufacturing that also affects the battery performance. The underlying physical phenomena during filling mainly occur on the pore scale and are hard to study experimentally. In…
We study Na ion diffusion and electrochemical performance of NaVO$_3$ (NVO) as anode material in Li/Na--ion batteries with the specific capacity of $\approx$350 mAhg$^{-1}$ at the current density 11~mAg$^{-1}$ after 300 cycles. Remarkably,…
This study presents a comprehensive Multiphysics model for zinc-ion batteries (ZIBs), incorporating electrochemical aspects. The model integrates the mass transport of Zn2+ ions, charge transfer, and solid diffusion to predict performance…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Interfacial interactions significantly alter the fundamental properties of water confined in mesoporous structures, with crucial implications for geological, physicochemical, and biological processes. Herein, we focused on the effect of…
Electrical charging of metal surfaces due to photoelectric generation of carriers is of concern in trapped ion quantum computation systems, due to the high sensitivity of the ions' motional quantum states to deformation of the trapping…
Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…
Fast charging has attracted increasing attention from the battery community for electrical vehicles (EVs) to alleviate range anxiety and reduce charging time for EVs. However, inappropriate charging strategies would cause severe degradation…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response.…
This paper studies mechanism of preconcentration of charged particles in a straight micro-channel embedded with permselective membranes, by numerically solving coupled transport equations of ions, charged particles and solvent fluid without…
We investigate the dielectrophoretic motion of charge-neutral, polarizable nanocolloids through molecular dynamics simulations. Comparison to analytical results derived for continuum systems shows that the discrete charge distributions on…
We model and simulate a nanopore sensor that selectively binds analyte ions. This binding leads to the modulation of the local concentrations of the ions of the background electrolyte (KCl), and, thus, to the modulation of the ionic current…