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Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…
Most ionic liquids contain at least one rather complex ion species exhibiting a dipolar moment. In the present work, we provide a thorough evaluation of broadband dielectric spectra of 12 ionic liquids taking into account the often…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
We theoretically and numerically investigate the transport of active colloids to target regions, delimited by asymmetric energy barriers. We show that it is possible to introduce a generalized effective temperature that is related to the…
Based on a newly derived microscopic fractional quantum Hall edge model, we study its thermodynamics at finite temperature. For the dressed energy spectrum a critical energy scale determined by the temperature exists, below which the…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
We study the electrostatic energy of binary ionic mixtures (BIMs) in the form of Coulomb crystals with the main focus on ordered crystals. We consider 15 different binary bcc-like lattices, accurately calculate their electrostatic energies…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…
In this paper, we present the formalism of simulating Lyman-$\alpha$ emission and polarization around reionization ($z$ = 8) from a plane-parallel ionization front. We accomplish this by using a Monte Carlo method to simulate the production…
We investigate the effect of pectin on the structure and ion transport properties of the room-temperature ionic liquid electrolyte 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) using molecular dynamics simulations. We find…
We study systems made of periodic arrays of one dimensional quantum wires, coupled by Coulomb interaction. Using bosonization an interacting metallic fixed point is obtained, which is shown to be a higher dimensional analogue of the…
We investigate the role of the Coulomb interaction in strong field processes. We find that the Coulomb field of the ion makes its presence known even in highly intense laser fields, in contrast to the assumptions of the strong field…
Ion transporters in Nature exhibit a wealth of complex transport properties such as voltage gating, activation, and mechanosensitive behavior. When combined, such processes result in advanced ionic machines achieving active ion transport,…
Understanding the interaction mechanisms between large-scale magnetohydrodynamic instabilities and small-scale drift-wave microturbulence is essential for predicting and optimizing the performance of magnetic confinement based fusion energy…
We investigate thermodynamic properties of anisotropic colloidal dumbbells in the frameworks provided by the Reference Interaction Site Model (RISM) theory and an Optimized Perturbation Theory (OPT), this latter based on a fourth-order…
Motivated by recent studies on the dynamics of colloidal solutions in narrow channels, we consider the steady state properties of an assembly of non interacting particles subject to the action of a traveling potential moving at a constant…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…