Related papers: Molecular Dynamics Study of Self-Diffusion in Zr
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
We present tables for self-diffusion coefficients of the Lennard-Jones liquids and gases for various model formulas in the modified free volume theory of diffusion in the case of reduced temperatures $T^{\ast}=6.0$, 4.0, 1.3, 1.0, 0.8, 0.7…
We calculate the pair diffusion coefficient D(r) as a function of the distance r between two hard-sphere particles in a dense monodisperse suspension. The distance-dependent pair diffusion coefficient describes the hydrodynamic interactions…
The mechanism of diffusing diffusivity predicts that, in environments where the diffusivity changes gradually, the displacement distribution becomes non-Gaussian, even though the mean-squared displacement (MSD) grows linearly with time.…
The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were…
The evolution of the interface propagation in a slowly rotating half-filled horizontal cylinder is studied using MRI. Initially, the cylinder contains two axially segregated bands of small and large particles with a sharp interface. The…
We use the ~370 square degrees data from the MWISP CO survey to study the vertical distribution of the molecular clouds (MCs) toward the tangent points in the region of l=[16,52]deg and |b|<5.1deg. The molecular disk consists of two…
Recent advancements in the ability to construct three-dimensional (3D) tissues and organoids from stem cells and biomaterials have not only opened abundant new research avenues in disease modeling and regenerative medicine but also have…
We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB…
There has been an increasing recognition of the utility of models of the spatial dynamics of viral spread within tissues. Multicellular models, where cells are represented as discrete regions of space coupled to a virus density surface, are…
Dynamic properties of molecular motors that fuel their motion by actively interacting with underlying molecular tracks are studied theoretically via discrete-state stochastic ``burnt-bridge'' models. The transport of the particles is viewed…
Combining experiments and theory, we address the dynamics of self-propelled particles in crowded environments. We first demonstrate that motile colloids cruising at constant speed through random lattices undergo a smooth transition from…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
The formulation of combinatorial differential forms, proposed by Forman for analysis of topological properties of discrete complexes, is extended by defining the operators required for analysis of physical processes dependent on scalar…
In two-dimensional reaction-diffusion systems, local curvature perturbations in the shape of traveling waves are typically damped out and disappear in the course of time. If, however, the inhibitor diffuses much faster than the activator,…
Demixing of binary fluids subjected to slow temperature ramps shows repeated waves of nucleation which arise as a consequence of the competition between generation of supersaturation by the temperature ramp and relaxation of supersaturation…
The dynamics of binary colloidal mixture subjected to an external potential barrier is investigated using molecular dynamics simulations. The depletion interactions between the potential barrier and larger components of the mixture alters…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
Helium diffusion in metals is the basic requirement of nucleation and growth of bubble, which gives rise to adverse degradation effects on mechanical properties of structural materials in reactors under irradiation. Lattice based Kinetic…