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Laser melting, such as that encountered during additive manufacturing (AM), produces extreme gradients of temperature in both space and time, which in turn influence microstructural development in the material. Qualification and model…
We consider the multiple scattering of light by fluctuations of the director in a nematic liquid crystal. Using methods of numerical simulation the peak of the coherent backscattering and the coefficients of anisotropic diffusion are…
Thermal conduction is an important energy transfer and damping mechanism in astrophysical flows. Fourier's law - the heat flux is proportional to the negative temperature gradient, leading to temperature diffusion - is a well-known…
Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…
It was suggested in the literature that the self-diffusion coefficient of simple fluids can be approximated as a ratio of the squared thermal velocity of the atoms to the "fluid Einstein frequency," which can thus serve as a rough estimate…
Discrete element method simulations of confined bidisperse granular shear flows elucidate the balance between diffusion and segregation that can lead to either mixed or segregated states, depending on confining pressure. Results indicate…
The diffusion kinetics in a CoCrFeMnNi high entropy alloy is investigated by a combined radiotracer--interdiffusion experiment applied to a pseudo-binary Co$_{15}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{25}$ /…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…
Molecular Dynamics (MD) computer simulations are utilized to better understand the escape of neon from small (N=5) endohedral Ne@C60 clusters. Multiple runs at various temperatures are used to increase the reliability of our statistics. The…
We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from…
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its…
The temperature of the gas in molecular clouds is a key determinant of the characteristic mass of star formation. Ambipolar diffusion (AD) is considered one of the most important heating mechanisms in weakly ionized molecular clouds. In…
Among the numerous anomalies of water, the acceleration of dynamics under pressure is particularly puzzling. Whereas the diffusivity anomaly observed in experiments has been reproduced in several computer studies, the parallel viscosity…
Large-eddy simulations (LES) of a planar turbulent lean hydrogen-air jet flame at Re = 11000 are performed using a tabulated flamelet model based on mixture-averaged diffusion that incorporates detailed transport, including differential and…
The self-diffusion process of a hard sphere fluid confined by two parallel plates separated by a distance on the order of the particle diameter is studied. The starting point is a closed kinetic equation for the distribution function that…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
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,…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
The temporal interface microstructure and diffusion in the diffusion couples with the mutual interactions of temperature gradient, concentration difference and initial aging time of the alloys were studied by phase-field simulation, the…
Pd43Ni10Cu27P0 has been investigated in its equilibrium liquid state with incoherent, inelastic neutron scattering. As compared to simple liquids, liquid PdNiCuP is characterized by a dense packing with a packing fraction above 0.5. The…