Related papers: Ab-initio molecular dynamics simulation of hydroge…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
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…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a…
Highly energetic ions that impact materials have applications from semiconductor industry to medicine, and are fundamentally interesting as they trigger multi-length and time-scale processes. In particular, they excite electrons into…
To constrain the properties of the first stars with the chemical abundance patterns observed in metal-poor stars, one must identify any non-trivial effects that the hydrodynamics of metal dispersal can imprint on the abundances. We use…
We present the largest 3D Particle-in-Cell shearing-box simulations of turbulence driven by the magnetorotational instability, for the first time employing the realistic proton-to-electron mass ratio. We investigate the energy partition…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
It has been shown that many of the phenomena related to the formation of "tails" in the low-concentration region of ion-implanted impurity distribution are due to the anomalous diffusion of nonequilibrium impurity interstitials. These…
In this contribution we present the first numerical simulations of a relativistic outflow propagating through the inner hundreds of parsecs of its host galaxy, including atomic and ionised hydrogen, and the cooling effects of ionisation.…
There exists much uncertainty surrounding interstellar grain-surface chemistry. One of the major reaction mechanisms is grain-surface diffusion for which the the binding energy parameter for each species needs to be known. However, these…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…
We have constructed three-dimensional models for the equilibrium abundance of molecular hydrogen within diffuse interstellar clouds of arbitrary geometry that are illuminated by ultraviolet radiation. The position-dependent photo-…
We use a suite of hydrodynamics simulations of the interstellar medium (ISM) within a galactic disk, which include radiative transfer, a non-equilibrium model of molecular hydrogen, and a realistic model for star formation and feedback, to…
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…