Related papers: Additive polarizabilities in ionic liquids
By implementing the nonlinear Poisson-Boltzmann theory in a cell model, we theoretically investigate the influence of polyelectrolye gel permeability on ion densities and pH deviations inside the cavities of ionic microcapsules. Our…
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.…
The phase behaviour of room-temperature ionic liquids (ILs) confined in disordered porous media is studied using a theoretical approach that combines an extension of scaled particle theory, Wertheim's thermodynamic perturbation theory, and…
The adsorption of anions from aqueous solution on the air/water interface controls important heterogeneous chemistry in the atmosphere and is thought to have similar physics to anion adsorption at hydrophobic interfaces more generally.…
There is considerable interest in collective effects in hybrid systems formed by molecular or atomic ensembles strongly coupled by an electromagnetic resonance. For analyzing such collective effects, we develop an efficient and general…
The results are reported of molecular dynamics simulations of the static longitudinal dielectric and response functions for molten AgI at 923 K using two ionic models. The first one is a rigid ion model, while in the second the induced…
The recently reported precise experimental determination of the dipole polarizability of the H_2^+ molecular ion ground state [P.L. Jacobson, R.A. Komara, W.G. Sturrus, and S.R. Lundeen, Phys. Rev. A 62, 012509 (2000)] reveals a discrepancy…
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…
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…
Modern observations of the interstellar medium (ISM) in galaxies detect a variety of atomic and molecular species. The goal is to connect these observations to the astrochemical properties of the ISM. 3D hydro-chemical simulations attempt…
When a cold atomic gas is illuminated by a quasi-resonant laser beam, light-induced dipole-dipole correlations make the scattering of light a cooperative process. Once a fluid description is adopted for the atoms, many scattering properties…
The two-photon decay in hydrogen-like ions is investigated within the framework of second order perturbation theory and Dirac's relativistic equation. Special attention is paid to the angular correlation of the emitted photons as well as to…
Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for…
Using the operator representation of the Dirac Coulomb Green function the analytical method in perturbation theory is employed in obtaining solutions of the Dirac equation for a hydrogen-like atom in a time-dependent electric field. The…
Accurate calculation of the ion-ion recombination rate coefficient has been of long-standing interest, as it controls the ion concentration in gas phase systems and in aerosols. We describe the development of a hybrid continuum-molecular…
Fundamental antenna limits of the gain-bandwidth product are derived from polarizability calculations. This electrostatic technique has significant value in many antenna evaluations. Polarizability is not available in closed form for most…
The restricted primitive model with nonadditive hard-sphere diameters is shown to have interesting and peculiar clustering properties. We report accurate calculations of the cluster concentrations. Implementing efficient and ad hoc Monte…
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…
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the…