Related papers: Charge Inversion of Divalent Ionic Solutions in Si…
We have performed molecular dynamics simulations to study the effect of an external electric field on a macroion in the solution of multivalent Z:1 salt. To obtain plausible hydrodynamics of the medium, we explicitly make the simulation of…
The issue of the net charge at insulating oxide interfaces is shortly reviewed with the ambition of dispelling myths of such charges being affected by covalency and related charge density effects. For electrostatic analysis purposes, the…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
We theoretically study the electrokinetic problem of a pressure-induced liquid flow through a narrow long channel with charged walls, going beyond the classical Helmholtz-Schmolukowski picture by considering the surprisingly strong combined…
Near solid-liquid or liquid-liquid interfaces with dielectric contrast, charged particles interact with the induced polarization charge of the interface. These interactions contribute to an effective self-energy of the bulk ions and mediate…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
The theory of electrokinetic ion transport in cylindrical channels of a fixed surface charge density is revisited. Attention is focused on impact of the hydrophobic slippage and mobility of adsorbed surface charges. We formulate generalised…
We analyse charge inversion in colloidal systems at zero temperature using stability concepts, and connect this to the classical Thomson problem of arranging electrons on sphere. We show that for a finite microion charge, the globally…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
Conical channels filled with an aqueous electrolyte have been proposed as promising candidates for iontronic neuromorphic circuits. This is facilitated by a novel analytical model for the internal channel dynamics [Kamsma et al.,…
We investigate the electrical switching of charge and spin transport in a topological insulator nanoconstriction in a four terminal device. The switch of the edge channels is caused by the coupling between edge states which overlap in the…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Ion transport through narrow water--filled channels is impeded by a high electrostatic barrier. The latter originates from the large ratio of the dielectric constants of the water and a surrounding media. We show that ``doping'', i.e.…
As is well known in electrolyte theory, electrostatic fields are attenuated by the presence of mobile charges in the solution. This seems to limit the possibility of an electrostatic repulsion model of biological interactions such as cell…
In this work, we examine effects of large permanent charges on ionic flow through ion channels based on a quasi-one dimensional Poisson-Nernst-Planck model. It turns out large positive permanent charges inhibit the flux of cation as…
In this research, we explore how permanent charges affect the movement of ionic currents through ion channels. We use a quasi-one-dimensional classical Poisson-Nernst-Planck (PNP) model to study two types of ions, one positively charged and…
We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…
The Debye charging method is generalized to study the linear response properties of the asymmetric primitive model for electrolytes. Analytic results are obtained for the effective charge distributions of constituent ions inside the…
Cross-correlated contrast source inversion (CC-CSI) is a non-linear iterative inversion method that is proposed recently for solving the inverse scattering problems. In CC-CSI, a cross-correlated error is constructed and introduced to the…