Related papers: Molecular dynamics modeling of self-diffusion alon…
Diffusion models are promising for joint trajectory prediction and controllable generation in autonomous driving, but they face challenges of inefficient inference steps and high computational demands. To tackle these challenges, we…
Grain growth in polycrystalline materials can be impeded by grain boundary (GB) stagnation. Using atomistic simulations, we observed that during GB migration, the disruptive jumps of a few GB atoms can disturb the original ordered…
Coarse graining is an important ingredient in many multi-scale continuum-discrete solvers such as CFD--DEM (computational fluid dynamics--discrete element method) solvers for dense particle-laden flows. Although CFD--DEM solvers have become…
Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of…
The electrochemical permeation test is one of the most used methods for characterising hydrogen diffusion in metals. The flux of hydrogen atoms registered in the oxidation cell might be fitted to obtain apparent diffusivities. The magnitude…
We performed simulations of self-gravitating hydrodynamic turbulence to model the formation of filaments, clumps and cores in molecular clouds. We find that when the mass on the initial computational grid is comparable to the Jeans mass,…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…
We simulate fragmentation and gravitational collapse of cold, magnetized molecular clouds. We explore the nonlinear development of an instability mediated by ambipolar diffusion, in which the collapse rate is intermediate to fast…
We present a validation of a three-dimensional, two-fluid simulation of plasma turbulence in the TJ-K stellarator, a low temperature plasma experiment ideally suited for turbulence measurements. The simulation is carried out by the GBS…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…
Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…
The convective heat transfer in a turbulent boundary layer (TBL) on a flat plate is enhanced using an artificial intelligence approach based on linear genetic algorithms control (LGAC). The actuator is a set of six slot jets in crossflow…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
In this study, three-dimensional simulations of a reacting hydrogen jet in supersonic crossflow using a structure-preserving discontinuous Galerkin (DG) formulation are examined. The hydrogen jet, with a momentum flux ratio of five, is…
A recent solution of the inelastic Boltzmann equation that applies for strong dissipation and takes into account non-equipartition of energy is used to derive an explicit expression for the thermal diffusion factor. This parameter provides…
We consider surface diffusion of a single particle, which performs site-to-site under-barrier hopping, fulfils intrasite motion between the ground and the first excited states within a quantum well, and interacts with surface phonons. On…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
Predicting particle segregation has remained challenging due to the lack of a general model for the segregation velocity that is applicable across a range of granular flow geometries. Here, a segregation velocity model for dense granular…
In this work, a coarse-graining method previously proposed by the authors in a companion paper based on solving diffusion equations is applied to CFD-DEM simulations, where coarse graining is used to obtain solid volume fraction, particle…