Related papers: Molecular Dynamics Study of Self-Diffusion in Zr
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
Oscillatory Zoning (OZ) is a phenomenon exhibited by many geologically formed crystals. It is characterized by quasi periodic oscillations in the composition of a solid solution, caused by self-organization. We present a new model for OZ.…
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…
Understanding the nature of irradiation damage often requires a multi-scale and multi-physics approach, i.e. it requires a significant amount of information from experiments, simulations and phenomenological models. This paper focuses on…
Starting from a Zimm model we study selfdiffusion in a solution of crosslinked monomers. We focus on the effects of the hydrodynamic interaction on the dynamics and the critical behaviour at the sol-gel-point. Hydrodynamic interactions…
We investigate proteins within heterogeneous cell membranes where non-equilibrium phenomena arises from spatial variations in concentration and temperature. We develop simulation methods building on non-equilibrium statistical mechanics to…
We use the hydrodynamical simulation of our inner Galaxy presented in Armillotta et al. (2019) to study the gas distribution and kinematics within the CMZ. We use a resolution high enough to capture the gas emitting in dense molecular…
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…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
We study the topological configurations and dynamics of individual point defect vacancies and interstitials in a two-dimensional colloidal crystal. Our Brownian dynamics simulations show that the diffusion mechanism for vacancy defects…
We investigate the dynamics of Zn diffusion in MOVPE-grown AlGaInP/GaInP systems by the comparison of different structures that emulate the back-surface field (BSF) and base layers of a GaInP subcell integrated into an inverted…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
Understanding the cosmic ray (CR) ionization rate is crucial in order to simulate the dynamics of, and interpret the chemical species observed in molecular clouds. Calculating the CR ionization rate requires both accurate knowledge of the…
When applied to binary solutions, thermal gradients lead to the generation of concentration-gradients and thus to inhomogeneous systems. While being known for more than 150 years, the molecular origins for this phenomenon are still debated,…
Diffusion coefficients are essential microphysics input for modeling white dwarf evolution, as they impact phase separation at crystallization and sedimentary heat sources. Present schemes for computing diffusion coefficients are accurate…
To the present day, the Beenakker-Mazur (BM) method is the most comprehensive statistical physics approach to the calculation of short-time transport properties of colloidal suspensions. A revised version of the BM method with an improved…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…
Computational models are used here for simulating diffusion-controlled redistribution of hydrogen that is picked up by zirconium-base nuclear fuel cladding during light water reactor operation. Axial localization of hydrogen, leading to…