相关论文: Self-diffusion and Interdiffusion in Al80Ni20 Melt…
We investigate properties of turbulence and turbulent transport of non-inertial particles described in terms of turbulent thermal diffusion in strongly inhomogeneous and anisotropic convection forced by two similar turbulence generators…
Diffusion is often accompanied by a reaction or sorption which can induce temperature inhomogeneities. Monte Carlo simulations of Lennard-Jones atoms in zeolite NaCaA are reported with a hot zone presumed to be created by a reaction. Our…
Using the isothermal molecular dynamics (MD), coalescence/sintering of Au nanoparticles (NPs) was simulated by employing the Nose-Hoover thermostat. The MD simulation was realized by using the well-known open program LAMMPS, its version for…
Much of our knowledge about dynamics and functionality of molecular systems has been achieved with femtosecond time-resolved spectroscopy. Despite extensive technical developments over the past decades, some classes of systems have eluded…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
The flamelet approach offers a viable framework for combustion modeling of homogeneous charge compression ignition (HCCI) engines under stratified mixture conditions. Scalar dissipation rate acts as a key parameter in flamelet-based…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
The LES/PDF methodology is applied to the Cambridge/Sandia turbulent stratified flame series under swirling conditions. The methane/air chemistry is represented by a 16-species reduced ARM1 mechanism, and the in situ adaptive tabulation…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Although ubiquitous in nature and industrial processes, transport processes at the interface during evaporation and condensation are still poorly understood. Experiments have shown temperature discontinuities at the interface during…
The effect of fluid flow on crystal nucleation in supercooled liquids is not well understood. The variable density and temperature gradients in the liquid make it difficult to study this under terrestrial gravity conditions. Nucleation…
The diffusion of iodine defects has been considered the most important degradation mechanism of methylammonium lead iodine (MAPI) in solar cells. The present study demonstrates the importance of the pressure inside this material on the…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is critical for modelling hydrogen storage. The…
The self-diffusion coefficient of a granular gas in the homogeneous cooling state is analyzed near the shearing instability. Using mode-coupling theory, it is shown that the coefficient diverges logarithmically as the instability is…
In this paper we introduce a novel method to simulate lateral diffusion of inclusions in a fluctuating membrane. The regarded systems are governed by two dynamic processes: the height fluctuations of the membrane and the diffusion of the…
We determine the diffusion length of excess carriers in GaN by spatially resolved cathodoluminescence spectroscopy utilizing a single quantum well as carrier collector or carrier sink. Monochromatic intensity profiles across the quantum…