Related papers: Ge condensation under SiGe oxidization: from Molec…
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
Gas-phase oxygen-rich iron oxide clusters Fe(O2)n+ (n=1-6), are produced in a molecular beam apparatus. Their stability and structure are investigated by measuring the fragmentation cross sections from collision-induced-dissociation…
Recent theory and experiments have shown how the buildup of a high-concentration polymer layer at a one-dimensional solvent-air interface can lead to an evaporation rate that scales with time as $t^{-1/2}$ and that is insensitive to the…
Traditionally, when one describes the crystallographic structure of oxides, the oxygen ion radius r02 is assumed to be approximately equal to 1.4A. The oxygen ions occupy in this case 80-90% of the crystal volume. Metal atoms are considered…
Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual…
Modeling of polymer oxidative aging has been actively studied since the 1990s. Insights from these studies suggest that the transport of oxygen and radicals significantly influences aging heterogeneity, alongside chemical reaction kinetics.…
Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…
A predictive model for nanoparticle nucleation has not yet been successfully achieved. Classical nucleation theory fails because the atomistic nature of the seed has to be considered since geometrical structure as well as stoichiometry do…
Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…
Fractionation is necessary for self-assembly in multicomponent mixtures. Here, reversible fractionation and crystallization are realized and studied in a two-dimensional binary colloids which is supersaturated by enhancing the attraction…
The thermal boundary resistance of Si/Ge interfaces as been determined using approach-to-equilibrium molecular dynamics simulations. Assuming a reciprocal linear dependence of the thermal boundary resistance, a length-independent bulk…
In situ electrochemical cells were assembled with an amorphous germanium (a-Ge) film as working electrode and sodium foil as reference and counter electrode. The stresses generated in a-Ge electrodes due to electrochemical reaction with…
Exciton-polariton condensation occurs at the extrema of the underlying dispersion where the density of states diverges and carriers can naturally accumulate. The existence of multiple such points leads to coupling and competition between…
We report the results of an x-ray scattering study that reveals oxidation kinetics and formation of a previously unreported crystalline phase of SnO at the liquid-vapour interface of Sn. Our experiments reveal that the pure liquid Sn…
Models that involve coupled dynamics in a mixed-dimensional geometry are of increasing interest in several applications. Here, we describe the development of a simulation model for flow in fractured porous media, where the fractures and…
This thesis describes the observation and study of Bose-Einstein condensation of a trapped, dilute gas of atomic hydrogen. The condensate and normal gas are studied by two-photon spectroscopy of the 1S-2S transition. We condense over 10^9…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
The existence of conduction channels in lithium silicate (Li_2O)(SiO_2) is investigated. Regions of the system where many different ions pass by form channels and are thus spatially correlated. For a closer analysis the properties of the…