Related papers: Electroneutrality Breakdown and Specific Ion Effec…
The electrostatic screening of charge in one-dimensional confinement leads to long-range breakdown in electroneutrality within a nanopore. Through a series of continuum simulations, we demonstrate the principles of electroneutrality…
Ion transport in extremely narrow nanochannels has gained increasing interest in recent years due to its unique physical properties, and the technological advances that allow us to study them. It is tempting to approach this regime with the…
We perform computational investigations of electrolyte-mediated interactions of charged colloidal particles confined within nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on colloid-wall…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
The interaction between water and ions within droplets plays a key role in the chemical reactivity of atmospheric and man-made aerosols. Here we report direct computational evidence that in supercooled aqueous nanodroplets a lower density…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
Ion transport measurements are widely used as an indirect probe for various properties of confined electrolytes. It is generally assumed that the ion concentration in a nanoscale channel is equal to the ion concentration in the macroscopic…
We determine the local charge dynamics of a $z-z$ electrolyte embedded in a varying-section channel. By means of an expansion based on the length scale separation between the axial and transverse direction of the channel, we derive closed…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…
Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may be impacted inside nanoporous carbon electrodes. To this…
The permeation, rejection, and transport of electrolytes in water-filled nanopores are critical to ion current gating and desalinalion processes in synthetic porous membranes and the functions of biological ion channels. Mile the effects of…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
The nonlinear electrokinetic response of ionic solutions is important in nanofluidics. However, quantitatively understanding the mechanisms is still a challenging problem because of a lack of analytic approaches. Here, a general framework…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
The distribution of voltage in sub-micron cellular domains remains poorly understood. In neurons, the voltage results from the difference in ionic concentrations which are continuously maintained by pumps and exchangers. However, it not…