Related papers: Molecular Dynamics Study of Defect Evolution Mecha…
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement fields of the defect obtained numerically with the…
In ergodic quantum spin chains, locally conserved quantities such as energy or particle number generically evolve according to hydrodynamic equations as they relax to equilibrium. We investigate the complexity of simulating hydrodynamics at…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
A master equation describing the evolution of averaged molecular state occupancies in molecular systems where alternation of molecular energy levels is caused by discrete dichotomous and trichotomous stochastic fields, is derived. This…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…
Recent advances in scanning transmission electron microscopy (STEM) allow to observe solid-state transformations and reactions in materials induced by thermal stimulus or electron beam on the atomic level. However, despite the rate at which…
We study the dynamics of topological defects in active nematic films with spatially-varying activity and consider two setups: i) a constant activity gradient, and ii) a sharp jump in activity. A constant gradient of extensile (contractile)…
The loss of information about the relative phase between two quantum states, known as decoherence, strongly limits resolution in electron paramagnetic spectroscopy and hampers the use of molecules for quantum information processing. At low…
Energy dynamics calculations in a 3D fluid simulation of drift wave turbulence in the linear Large Plasma Device (LAPD) [W. Gekelman et al., Rev. Sci. Inst. 62, 2875 (1991)] illuminate processes that drive and dissipate the turbulence.…
Dynamic fragmentation simulations are essential for predicting material response at high strain rates, yet explicit dynamic simulations that combine an extrinsic cohesive-zone model (CZM) with penalty-based contact often exhibit severe…
In this work, we investigate the shape evolution of rotated, embedded, initially cylindrical grains (with [001] cylinder axis) in Ni under an applied synthetic driving force via molecular dynamics simulations and a continuum,…
Self-propelled particles can navigate complex environments, including viscous fluid interfaces with curved geometries. In this work, we study the emergent dynamics of a suspension of self-propelled particles confined to a stationary curved…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
We present numerical studies of compressible, decaying turbulence, with and without magnetic fields, with initial rms Alfven and Mach numbers ranging up to five, and apply the results to the question of the support of star-forming…
The silicon vacancy in silicon carbide is a strong emergent candidate for applications in quantum information processing and sensing. We perform room temperature optically-detected magnetic resonance and spin echo measurements on an…
We present an analysis of the time evolution of self-interstitial atom and vacancy (point defect) populations in pure bcc metals under constant irradiation flux conditions. Mean-field rate equations are developed in parallel to a kinetic…
Droplet motion over a surface with wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics. GROMACS and Visual Molecular Dynamics (VMD) were used for simulation and intermittent…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
Convective boundary mixing is one of the major uncertainties in stellar evolution. In order to study its dependence on boundary properties and turbulence strength in a controlled way, we computed a series of 3D hydrodynamical simulations of…