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Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
We report here the results of Molecular Dynamics simulations of the drift mobility of negative oxygen ions in very dense neon gas in the supercritical phase. The simulations relatively well reproduce the trend of the experimental data. The…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Elastic neutron scattering experiments performed in semi-conducting La(1-x)Ca(x)MnO3 single crystals (x=0.05, 0.08), reveal new features in the problem of electronic phase separation and metal insulator transition. Below TN, the observation…
The dynamic structure factor of the 7Li0.61Na0.39 liquid alloy at T=590 K has been calculated by ab initio molecular dynamics simulations using 2000 particles. For small wavevectors, 0.15 <= q/A-1 <= 1.6, we find clear side peaks in the…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Flexural oscillations of free-standing films, nano-membranes and nano-wires are attracting growing attention for their importance to the thermal, electrical and mechanical properties of 2D materials. Here we report on the observation of…
Employing amorphous superconductors, such as Type-II molybdenum silicide (MoSi), instead of crystalline materials significantly simplifies the material deposition and scalable nanoscale prototyping, beneficial for quantum electronic and…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
In 2023, ultrafast pump-probe spectrocopy was used to record the solvation dynamics of a single Na$^+$ ion in a liquid helium droplet, atom-by-atom and with femtosecond time resolution [Albrechtsen \textit{et al., Nature}, 2023,…
Over the last years several experimental and theoretical studies of diffusion kinetics on the nanoscale have shown that the time evolution differs from the classical Fickian law (kc=0.5). However, all work was based on crystalline samples…
The spreading of one- and two-component polymer nanodroplets is studied using molecular dynamics simulation in a cylindrical geometry. The droplets consist of polymer chains of length 10, 40, and 100 monomers per chain described by the…
Kinematic distributions from an inclusive sample of 1.41 x 10^6 charged-current nu_mu interactions on iron, obtained using the MINOS Near Detector exposed to a wide-band beam with peak flux at 3 GeV, are compared to a conventional treatment…