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We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure…
We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like…
We present transport measurements of electrons on the surface of liquid helium in a microchannel device in which a constriction may be formed by a split-gate electrode. The surface electron current passing through the microchannel first…
The understanding of many nanoscale processes occurring in liquids such as colloidal crystal formation, aggregation, nanowire growth, electrochemical deposition, and biological interactions would benefit greatly from real-time, in situ…
The morphology and transport properties of thin films of the ionomer Nafion, with thicknesses on the order of the bulk cluster size, have been investigated as a model system to explain the anomalous behaviour of catalyst/electrode-polymer…
We present model equations for the trapping and accumulation of particles in a short cylindrical channel with nanostructured inner walls when a fluid passes through, carrying a moderate load of impurities. The basic ingredient of the model…
Hexagonal boron nitride (h-BN) is a promising two-dimensional insulator with a large band gap and low density of charged impurities that is isostructural and isoelectronic with graphene. Here we report the chemical and atomic-scale…
Aluminum scandium nitride (AlScN) is a promising barrier material for gallium nitride (GaN)-based transistors for the next generation of radio-frequency electronic devices. In this work, we examine the transport properties of two…
The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored despite their importance for storage security. This lack of…
Magnesium hydride (MgH$_2$) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications. Besides doping, a strategy to decrease such reaction energy…
Different physical processes in galaxy evolution, such as galaxy mergers that lead to coalescence of dual Active Galactic Nuclei (AGN) and outflows emanating from the narrow line region, can leave their imprint on the optical spectra of AGN…
Low dimensional quantum fluids, where one can probe the effects of enhanced thermal and quantum fluctuations on macroscopic quantum wavefunctions, can be experimentally realized through transverse physical confinement of superfluid helium…
Hydrocarbon films confined between smooth mica surfaces have long provided an experimental playground for model studies of structure and dynamics of confined liquids. However fundamental questions regarding the phase behavior and shear…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
The structure of an adsorption octadecanamide film at the planar toluene-water interface is studied by X-ray reflectometry using synchrotron radiation with photon energy of 15 keV. The electron density (polarizability) profiles, according…
Developing efficient hydrogen storage and conversion technologies is essential for sustainable energy. This study investigates the catalytic potential of a dicalcium nitride (Ca2N) monolayer for hydrogen dissociation using density…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at…