Related papers: Molecular Dynamics with Conformationally Dependent…
Space charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacancy migration and ionic conductivity in oxide ceramics.…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
In a recent paper (S. Ait El Korchi et al. 2020 EPL 132 52001), we explored, inside the context of Critical Point Symmetries (CPSs) X(3) and Z(4), a correlation between two exceedingly known quantum concepts, the Minimal Length (ML) and the…
By means of hybrid multi-particle collsion--particle-in-cell (MPC-PIC) simulations we study the dynamical scaling of energy and density correlations at equilibrium in moderately coupled 2D and quasi 1D plasmas. We find that the predictions…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures (plates or array of thin beams) with cross-sections of the order of microns and lengths of the order of tens or hundreds of microns. Electrostatic forces play…
The crucial role that Ions Energy Distribution Function (IEDF) at the electrodes plays in plasma processing of semiconductor materials demands that this quantity be predicted with high accuracy and with low noise levels in any plasma…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
Molecular dynamics simulations are performed for a finite non-relativistic system of particles with Lennard-Jones potential. We study the effect of liquid-gas mixed phase on particle number fluctuations in coordinate subspace. A metastable…
We pursue, in this contribution, an investigation of the contribution of the electron's magnetic dipole moment (MDM) to the electron's electric dipole moment (EDM) (or the charged leptons, more generally) in the framework of the Born-Infeld…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
It has been argued that in atomic-resolution transmission electron microscopy (TEM) of sparse weakly scattering structures, such as small biological molecules, multiple electron scattering usually has only a small effect, while the…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
We have investigated the effect of molecular shape and charge asymmetry on the translation dynamics of confined hydrocarbon molecules having different shapes but similar kinetic diameters, inside ZSM-5 pores using molecular dynamics…
We present a theoretical approach to study the dynamics of spherical, cylindrical and ellipsoidal charge distributions under their self-Coulomb field and a stochastic force due to collisions and random motions of charged particles. The…