Related papers: Study of Oxygen Diffusion and Clustering in Silico…
Modeling of the long-range migration of boron interstitials during low temperature annealing of ion-implanted silicon crystals has been carried out.
We present the first ab initio molecular dynamics study of collisions between metal-oxide clusters and surfaces. The resulting trajectories reveal that the internal degrees of freedom of the cluster play a defining role in collision…
The liquid crystalline 11OS5 compound, forming the nematic phase and a few smectic phases, is investigated by broadband dielectric spectroscopy and infra-red spectroscopy. The dielectric relaxation times, ionic conductivity, and positions…
The diffusion of finite-size hard-core interacting particles in two- or three-dimensional confined domains is considered in the limit that the confinement dimensions become comparable to the particle's dimensions. The result is a nonlinear…
In recent years the advance of chemical synthesis has made it possible to obtain \textquotedblleft naked\textquotedblright clusters of different transition metals. It is well known that cluster experiments allow studying the fundamental…
This paper considers particle propagation in a cylindrical molecular communication channel, e.g. a simplified model of a blood vessel. Emitted particles are influenced by diffusion, flow, and a vertical force induced e.g. by gravity or…
This work demonstrates the viability of scandium oxide deposition on silicon by means of high pressure sputtering. Deposition pressure and radio frequency power are varied for optimization of the properties of the thin films and the ScOx-Si…
The behavior of the self diffusion constant of Langevin particles interacting via a pairwise interaction is considered. The diffusion constant is calculated approximately within a perturbation theory in the potential strength about the bare…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…
The aging dynamics and the fluctuation-dissipation relation between the spontaneous diffusion induced by a random noise and the drift motion induced by a small stirring force are numerically investigated in a 3D schematic model of…
The dissipative mechanism in weakly collisional plasma is a topic that pervades decades of studies without a consensus solution. We compare several energy dissipation estimates based on energy transfer processes in plasma turbulence and…
The development of Ruddlesden-Popper (RP) oxides as oxygen exchange and transport materials will benefit from mechanistic understanding of how oxygen transports through these materials. Using Density Functional Theory, we found there are…
Through the process of inward diffusion, a strongly localized clump of plasma is created in a magnetosphere. The creation of the density gradient, instead of the usual flattening by a diffusion process, can be explained by the topological…
Diffusing-wave spectroscopy is a powerful technique which consists in measuring the temporal correlation function of the intensity of light multiply scattered by a medium. In this paper, we apply this technique to cold atoms under purely…
We study the Hamiltonian dynamics of a free particle injected onto a chain containing a periodic array of harmonic oscillators in thermal equilibrium. The particle interacts locally with each oscillator, with an interaction that is linear…
We propose a joint experimental and theoretical approach to measure the self-diffusion in a laser-cooled trapped ion cloud where part of the ions are shelved in a long-lived dark state. The role of the self-diffusion coefficient in the…
First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this…