Related papers: Molecular Dynamics Study of Polarization Effects o…
Polyalanine molecules (PA) with an {\alpha}-helix conformation gathered recently a lot of interest as the propagation of electrons through the chiral backbone structure comes along with spin polarization of the transmitted electrons. By…
We present molecular dynamics simulation results for the viscosity and mutual diffusion constant of a strongly asymmetric binary ionic mixture (BIM). We compare the results with available theoretical models previously tested for much…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
Zinc is found saturated in the deposited Amyloid-beta (AB) peptide plaques in brains of patients subjected to Alzheimer disease (AD). Zinc binding to AB promotes aggregations, including the toxic soluble AB species. Up to now, only the…
We investigate induced Compton scattering of a circularly polarized Alfv\'en wave propagating in a magnetized electron-positron pair plasma using one-dimensional Particle-in-Cell (PIC) simulations. In this system, two distinct modes of…
Based on theoretical calculations, we introduce a new AgIIAgIIIF5 monoclinic polymorph with a rare high spin AgIII. Our analysis of the experimental xray diffraction data available in the literature reveals that this polymorph was likely…
Polarimetric features during the prompt phase of Gamma-ray Bursts (GRBs) have been essential for elucidating the debated emission mechanisms and gaining insight into the inner structure of GRBs. However, the potential impact of…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
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…
Magnetic properties of silver(II) compounds have been of interest in recent years. In covalent compounds, the main mechanism of interaction between paramagnetic sites is the superexchange via the connecting ligand. To date, little is known…
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids,…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…
Raman scattering, IR reflectance and modulated DSC measurements are performed on specifically prepared dry (AgI)x(AgPO3)1-x glasses over a wide range of compositions 0 < x < 0.60. A reversibility window is observed in the 0.095< x < 0.378…
An extended Kolmogorov-Avrami-Ishibashi (EKAI) model is proposed, which represents dynamic characteristics in polycrystalline ferroelectric films consisting of grains under time-dependent electric fields. The original…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
Radio polarimetry is an invaluable tool to investigate the physical conditions and variability processes in active galactic nuclei (AGN) jets. However, detecting their linear and circular polarization properties is a challenging endeavor…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
The electric ${\alpha}_{\pi}$ and magnetic ${\beta}_{\pi}$ charged pion Compton polarizabilities are of fundamental interest in the low-energy sector of quantum chromodynamics (QCD). They characterize the induced dipole moments of the pion…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…