Related papers: Polarizability Versus Mobility: Atomistic Force Fi…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
We propose a new way for sympathetic cooling of ions in an electromagnetic Paul trap: it implies the use for this purpose of cold buffer atoms in the region of atom-ion confinement-induced resonance (CIR). The problem is that the…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Using the collective variables method we revisit the estimates of the Ginzburg temperature for the Coulomb-dominated models of ionic fluids. We consider the charge-asymmetric primitive model supplemented by short-range attractive…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
The dynamic electron-ion collisions play an important rolein determining the static and transport properties of warmdense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm…
Transport properties of high-energy-density plasmas are influenced by the ion collision rate. Traditionally, this rate involves the Coulomb logarithm, $\ln\Lambda$. Typical values of $\ln\Lambda$ are $\approx 10~\mbox{to}~20$ in kinetic…
We extend our previous work on the 2D Dimits transition in ion-scale turbulence (Ivanov et al. 2020) to include variations along the magnetic field. We consider a three-field fluid model for the perturbations of electrostatic potential, ion…
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…
The properties of a partially ionized plasma in a long cylindrical tube subject to a uniform axial electric field are investigated. The plasma is maintained by an external ionizing source balanced by bulk and surface recombinations.…
We present a method for performing path integral molecular dynamics (PIMD) simulations for fermions and address its sign problem. PIMD simulations are widely used for studying many-body quantum systems at thermal equilibrium. However, they…
Proximity-induced magnetization (PIM) has broad implications across interface-driven spintronics applications employing spin-currents. We directly determine the scaling between PIM in Pt and the temperature-dependent interface magnetization…
The onset of the Rayleigh-Taylor instability is studied a compressible Brownian Yukawa fluid mixture on the ``molecular'' length and time scales of the individual particles. As a model, a two-dimensional phase-separated symmetric binary…
This tutorial introduces the dynamics of charged particles in a radiofrequency trap in a very general manner to point out the differences between the dynamics in a quadrupole and in a multipole trap. When dense samples are trapped, the…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…
Hadronic transport approaches based on an effective solution of the relativistic Boltzmann equation are widely applied for the dynamical description of heavy ion reactions at low beam energies. At high densities, the assumption of binary…
We study ionic liquids interacting with electrified interfaces. The ionic fluid is modeled as a Coulomb lattice gas. We compare the ionic density profiles calculated using a popular modified Poisson-Boltzmann equation with the explicit…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…