0000000000007117
AUTHOR
Juergen Horbach
Lattice Boltzmann versus Molecular Dynamics simulations of nanoscale hydrodynamic flows
A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by Molecular Dynamics (MD) computer simulation and compared to results of Lattice Boltzmann (LB) simulations. By the appropriate mapping of length and time units from LB to MD, the velocity field as obtained from MD is quantitatively reproduced by LB. The implications of this finding for prospective LB-MD multiscale applications are discussed.
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2 configurations with a free surface are generated which are then used as starting configurations for the CPMD.We study the reaction of a water molecule with a two-membered ring at the temperature T=300K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic.
Amorphous silica between confining walls and under shear: a computer simulation study
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and the interaction of the walls with the melt atoms is modelled such that the wall particles have only a weak bonding to those in the melt, i.e. much weaker than the covalent bonding of a Si-O unit. We observe a pronounced layering of the melt near the walls. This layering, as seen in the total density profile, has a very irregular character which can be attributed to a preferred orientational ordering of SiO4 tetrahedra near the wall. On intermediate lengt…
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare our results to experiments and previous simulations. In addition, an ab initio method, the so-called Car-Parrinello Molecular Dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO2, the structure predicted by CPMD is only slightly softer than that resulting from the cl…
Colloid-polymer mixtures between asymmetric walls: Evidence for an interface localization transition
We demonstrate via computer simulation that mixtures of colloids and polymers confined to thin films have the ability to undergo an interface localization transition. While one wall of the film is assumed to be hard for both particles, at the other wall, an additional repulsive potential acts, but on the colloids only. By varying the strength of this repulsion, a crossover from capillary condensation to interface localization is found. The latter occurs under conditions where in the bulk almost complete phase separation has occurred.
The Dynamics of Supercooled Silica: Acoustic modes and Boson peak
Using molecular dynamics computer simulations we investigate the dynamics of supercooled silica in the frequency range 0.5-20~THz and the wave-vector range 0.13-1.1\AA^{-1}. We find that for small wave-vectors the dispersion relations are in very good agreement with the ones found in experiments and that the frequency at which the boson-peak is observed shows a maximum at around 0.39\AA^{-1}.
Slow dynamics in ion-conducting sodium silicate melts: Simulation and mode-coupling theory
A combination of molecular-dynamics (MD) computer simulation and mode-coupling theory (MCT) is used to elucidate the structure-dynamics relation in sodium-silicate melts (NSx) of varying sodium concentration. Using only the partial static structure factors from the MD as an input, MCT reproduces the large separation in relaxation time scales of the sodium and the silicon/oxygen components. This confirms the idea of sodium diffusion channels which are reflected by a prepeak in the static structure factors around 0.95 A^-1, and shows that it is possible to explain the fast sodium-ion dynamics peculiar to these mixtures using a microscopic theory.
The interplay between structure and ionic motions in glasses
We present research examples that demonstrate how molecular dynamics simulations of real materials have reached a high level of sophistication. For simplicity, we focus on examples taken from our own research-although many other groups have done similarly valuable work on other systems and problems.