Related papers: A Molecular Dynamics Study of Self-Diffusion in St…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
Molecular dynamics simulation of Al/Ni multilayered foils reveals a range of different reaction pathways depending on the temperature of the reaction. At the highest temperatures Fickian interdiffusion dominates the intermixing process. At…
Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…
We have studied Bi-2212 microcrystals aged at ambient conditions for 40 days. Combined x-ray absorption near edge structure and x-ray fluorescence measurements with micrometer space resolution show both an increase of Cu$^{+}$ with respect…
We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
The elastoplastic behavior of a two-phase stainless steel alloy is explored at the crystal scale for five levels of stress biaxiality. The crystal lattice (elastic) strains were measured with neutron diffraction using tubular samples…
The crystallographic and physical properties of polycrystalline and single crystal samples of BaCo2As2 and K-doped Ba{1-x}K{x}Co2As2 (x = 0.06, 0.22) are investigated by x-ray and neutron powder diffraction, magnetic susceptibility chi,…
We describe a dual diffusion chamber for observing ice crystal growth from water vapor in air as a function of temperature and supersaturation. In the first diffusion chamber, thin c-axis ice needles with tip radii ~100 nm are grown to…
We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo…
We study a discrete version of a biaxial nematic liquid crystal model with external fields via an approach based on the solution of differential identities for the partition function. In the thermodynamic limit, we derive the free energy of…
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
The dynamics of a freely diffusing particle in a two-dimensional channel with cross sectional area $A(x)$, can be effectively described by a one-dimensional diffusion equation under the action of a potential of mean force $U(x)=-k_BT\ln…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We studied self-diffusion of small 2D Ni islands (consisting of up to 10 atoms) on Ni (111) surface using a self-learning kinetic Monte Carlo (SLKMC-II) method with an improved pattern-recognition scheme that allows inclusion of both fcc…
A series of Yb2Ti2O7 doped samples demonstrates the effects of off-stoichiometry on Yb2Ti2O7's structure, properties, and magnetic ground state via x-ray diffraction, specific heat, and magnetization measurements. A stoichiometric single…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…