Related papers: Molecular Dynamics Study of Polarization Effects o…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
We have extended the classical over-barrier model to simulate the neutralization dynamics of highly charged ions interacting under grazing incidence with conducting and insulating surfaces. Our calculations are based on simple model rates…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
Taking N2 and O2 as examples, we theoretically study the post-ionization dynamics of molecules in strong laser fields using a density matrix method for open systems, focusing on the effect of ionization-produced coherence on the dynamics of…
Using a three-dimensional quasiclassical technique we explore molecular double ionization by a linearly polarized, infrared (800~nm) 27~fs laser pulse. For intensities ranging from the tunneling to the over-the-barrier regime, we identify…
We report on further investigation of nuclear hyperpolarization of helium-3 in magnetized plasma at a magnetic field of 3.66 T and at different experimental conditions in a dual cell of relatively large volume, compared to those reported in…
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.…
We study the polarized infrared emission by Polycyclic Aromatic Hydrocarbons (PAHs), when anisotropically illuminated by UV photons. PAH molecules are modeled as planar disks with in-plane and out-of-plane vibrational dipoles. As first…
Atom-ion hybrid systems are promising platforms for the quantum simulation of polaron physics in certain quantum materials. Here, we investigate the ionic Fermi polaron, a charged impurity in a polarized Fermi bath, at zero temperature…
Molecular dynamics simulations are used to test when the particle-in-cell (PIC) method applies to atmospheric pressure plasmas. It is found that PIC applies only when the plasma density and macroparticle weight are sufficiently small…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
A physical model based on a Monte-Carlo approach is proposed to calculate the ionization dynam- ics of warm dense matters (WDM) within particle-in-cell simulations, and where the impact (col- lision) ionization (CI), electron-ion…
Ionic Liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tenable lubrication applications. Recently, a series of coarse grained (CG) models was developed to investigate…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([C$_n$MIm][NTf$_2$]) with varying chain-length $n\!=\!2, 4, 6, 8$ by using molecular dynamics simulations. We show that a…
An experiment on the radiative pi^+ meson photoproduction from the proton (gamma p->gamma pi^+ n) was carried out at the Mainz Microtron MAMI in the kinematic region 537 MeV <E_{gamma}<817 MeV, 140^o<theta_{gamma-gamma'}^cm<180^o. The pi^+…
The progress in understanding the behavior of glassy mixed ionic conductors within the concept of the defect model for the mixed mobile ion effect (V. Belostotsky, J. Non-Cryst. Solids 353 (2007) 1078) is reported. It is shown that in a…
Nondestructive spin-resolved imaging of ultracold atomic gases requires calculating the differences of the refractive indices seen by two circular probe polarizations. Perfect overlap of the two images, corresponding to two different…
Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We…