Related papers: Molecular Dynamics Study of Polarization Effects o…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
A Poisson-Fermi model is proposed for calculating activity coefficients of single ions in strong electrolyte solutions based on the experimental Born radii and hydration shells of ions in aqueous solutions. The steric effect of water…
We explore mechanisms to produce extremely high Ly-alpha/HeII flux ratios, or to enhance the observed number of Ly-alpha photons per incident ionizing photon, in extended AGN-photoionized nebulae at high-redshift. Using photoionization…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
In this work the role that charge delocalization plays in the non-linear optical response of ionic liquids is evaluated. The first hyperpolarizability for the non-linear process of second harmonic generation (SHG) and second…
Solar partially ionized plasma is frequently modeled using single-fluid (1F) or two-fluid (2F) approaches. In the 1F case, charge-neutral interactions are often described through ambipolar diffusion, while the 2F model fully considers…
Memristors that mimic brain functions are crucial for energy-efficient neuromorphic devices. Ion channels that emulate biological synapses are still in the early stages of development, especially the tunability of memory states. Here, we…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
Rigorous implementation of the effects of collisions in modeling the formation of the polarized solar lines is of utmost importance in order to realistically analyze the available, highly sensitive solar spectropolarimetric observations.…
We have found that intensity $I$ and circular polarization degree $\rho$ of the edge photoluminescence, excited in GaAsN alloys by circularly polarized light at room temperature, grow substantially in the longitudinal magnetic field $B$ of…
We have investigated linear and nonlinear dynamics of ion-temperature-gradient driven drift mode for Maxwellian and non Maxwellian pair-ion plasma embedded in an inhomogeneous magnetic field having gradients in ion's temperature and number…
Para-hydrogen induced polarization (PHIP) achieves efficient hyperpolarisation of nuclear spins with the transfer of the singlet order of parahydrogen to target molecules through catalytic hydrogenation reactions and subsequent coherent…
Some results on damage build up in, and amorphization of, Si, induced by 25-30 keV Al$_5^-$, Si$_5^-$ and Cs$^-$ ions, at room temperature, are reported. We show that at low energy, amorphization is a nucleation and growth process, based on…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\Sigma}+ ground state at the coupled-cluster singles…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
A polarization analysis of the fine-structure intervals for the $n = 17$ Rydberg states of Mg and the $n = 29$ states of Si$^{2+}$ is performed. The coefficients of all terms in the polarization expansion up to $r^{-8}$ were computed using…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
We present a comprehensive impact study of future Electron-Ion Collider (EIC) data for parity-conserving and parity-violating polarization asymmetries on quark and gluon helicity distributions in the proton. The study, which is based on the…
Patchy particles are an intriguing subject of study and indeed a model system in the field of soft matter physics. In recent years, patchy particle models have been applied to describe a wide variety of systems, including colloidal…