Related papers: First-principles molecular dynamics study of deute…
The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level. The concept of activation barriers is very…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at zero Kelvin are often utilized for prediction or interpretation of…
One key challenge for efficiency and safety in fusion devices is the retention of tritium (T) in plasma-facing components. Tritium retention generates radioactive concerns and decreases the amount of fuel available to generate power. Hence,…
We present the results from three dimensional hydrodynamical simulations of decaying high-speed turbulence in dense molecular clouds. We compare our results, which include a detailed cooling function, molecular hydrogen chemistry and a…
Observations of deuterated species are useful in probing the temperature, ionization level, evolutionary stage, chemistry, and thermal history of astrophysical environments. The analysis of data from ALMA and other new telescopes requires…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
We are reporting the observation of the breakdown of electrons degeneracy and emergence of classical statistics in the simplest element: metallic deuterium. We have studied the optical reflectance, shock velocity and temperature of…
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…
The effective pair potentials of liquid 3d transition metals have been derived from the experimental diffraction data by means of the inverse self-consistent method. The obtained potentials provide highly accurate coincidence of the…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
We propose a heterogeneous reaction-diffusion model for the hydration and setting of cement. The model is based on diffusional ion transport and on cement specific chemical dissolution/precipitation reactions under spatial heterogeneous…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
The coefficient of diffusion of hydrogen in crystalline silicon is calculated using tight-binding molecular dynamics. Our results are in good quantitative agreement with an earlier study by Panzarini and Colombo [Phys. Rev. Lett. 73, 1636…
Reflection and implantation of low energy helium (He) ions by tungsten (W) substrate are studied using molecular dynamics (MD) simulations. Motivated by the ITER divertor design, our study considers a range of W substrate temperatures (300…