Related papers: Charge delocalization and hyperpolarizability in i…
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…
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…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
This research will examine the computational methods to calculate the nonlinear optical process of second harmonic generation (SHG) that will be hypothesized to be present during lithium ion insertion into silicon nanowires. First it will…
Nonlinear ionic screening theory for heterogeneously charged spheres is developed in terms of a mode-decomposition of the surface charge. A far-field analysis of the resulting electrostatic potential leads to a natural generalization of…
In this paper a 4-component Dirac theory of ionization of hydrogen molecular ion in a super-intense laser field is developed. Simple analytic expressions for the spin specific as well as the total ionization currents emitted from the ground…
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…
The conductivity of highly charged membranes is nearly constant, due to counter-ions screening pore surfaces. Weakly charged porous media, or "leaky membranes", also contain a significant concentration of co-ions, whose depletion at high…
Ionic liquids (ILs) are appealing electrolytes for their favorable physicochemical properties. However, despite their longstanding use, understanding the capacitive behavior of ILs remains challenging. This is largely due to the formation…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
The angular distribution of the emitted electrons, following the two--photon ionization of the hydrogen--like ions, is studied within the framework of second order perturbation theory \textit{and} the Dirac equation. Using a density matrix…
Plasmonic waveguides provide an integrated platform to develop efficient nanoscale ultrafast photonic devices. Theoretical models that describe nonlinear optical phenomena in plasmonic waveguides, usually, only incorporate bulk…
Water-in-oil emulsions and droplets exhibit completely different physico-chemical properties compared to oil-in-water emulsions and droplets. Thus, directly applying a standard theoretical model to water-in-oil systems cannot describe these…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
Polarization of the interface, spontaneously occurring when water is in contact with hydrophobic solutes or air, couples with the uniform external field to produce a non-zero force acting on a suspended particle. This force exists even in…
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids,…
To reduce the impact of charging effects on satellites, cheap and lightweight conductive coatings are desirable. We mimic space-like charging environments in ultra-high vacuum (UHV) chambers during deposition of charges via the electron…
We study ionic and mass transport in a liquid crystalline fluid film in its nematic phase under an applied electrostatic field. Both analytic and numerical solutions are given for some prototypical configurations of interest in…