Related papers: Mechanism and kinetics of sodium diffusion in Na-f…
The diffusive phase transformations occurring in feldspar, a common mineral in the crust of the Earth, are essential for reconstructing the thermal histories of magmatic and metamorphic rocks. Due to the long timescales over which these…
Tracer diffusion of Na in natural alkali feldspars including sanidine, adularia and orthoclase with different Na:K ratios is measured using the radiotracer technique and applying the 22Na radioisotope. The tracer diffusion measurements…
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo…
We recently introduced a model of an asymmetric dumbbell made of two hydrodynamically coupled subunits as a minimal model for a macromolecular complex, in order to explain the observation of enhanced diffusion of catalytically active…
To elucidate the atomistic diffusion mechanism responsible for the rapid diffusion in alkali halide nano particles, called Spontaneous Mixing, we execute molecular dynamics simulations with empirical models for KCl-KBr, NaCl-NaBr, RbCl-RbBr…
This work investigates solute transport due to self-interstitial defects and radiation induced segregation tendencies in dilute ferritic alloys, by computing the transport coefficients of each system based on ab initio calculations of…
The paper reports potassium diffusion measurements performed on gem-quality single-crystal alkali feldspar in the temperature range from $1169$ to $1021 \, \mbox{K}$. Natural sanidine from Volkesfeld, Germany was implanted with…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle…
Ambipolar diffusion (AD) is believed to be a crucial process for redistributing magnetic flux in the dense molecular gas that occurs in regions of star formation. We carry out numerical simulations of this process in regions of low…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
While reversibility is a fundamental concept in thermodynamics, most reactions are not readily reversible, especially in solid state physics. For example, thermal diffusion is a widely known concept, used among others to inject dopant atoms…
"Active matter" refers to a class of out-of-equilibrium systems whose ability to transform environmental energy to kinetic energy is sought after in multiple fields of science and at very different length scales. At microscopic scales, an…
The freezing mechanism suggested for a fluid composed of hard disks [Huerta et al., Phys. Rev. E, 2006, 74, 061106] is used here to probe the fluid-to-solid transition in a hard-dumbbell fluid composed of overlapping hard disks with a…
Recent molecular dynamics simulations show that thermal gradients can induce electric fields in water that are comparable in magnitude to electric fields seen in ionic thin films and biomembranes. This surprising non-equilibrium phenomenon…
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address these properties via Monte Carlo simulation, using ab-initio…
We present systematic investigations on the shock responses of nanoporous aluminum (np-Al) by nonequilibrium molecular dynamics simulations. The dislocation nucleation sites are found to concentrate in low latitude region near the equator…
The multifractal nature of drop breakup in air-blast nozzle atomization process has been studied. We apply the multiplier method to extract the negative and the positive parts of the f(alpha) curve with the data of drop size distribution…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…