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We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
We show theoretically that the second layer of 3He adsorbed on graphite and solidified at 4/7 of the first-layer density is close to the fluid-solid boundary with substantial density fluctuations on the third layer. The solid shows a…
Superfluid helium's low-loss dielectric properties, excellent thermal conductivity, and unique collective excitations make it an attractive candidate to incorporate into superconducting qubit systems. We controllably immerse a…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
We have carried out first-principles calculations of Be(0001) thin films to study the oscillatory quantum size effects exhibited in the surface energy, work function, and binding energy of the atomic hydrogen monolayer adsorption. The…
We describe experiments with spin-polarized atomic hydrogen gas adsorbed on liquid $^{4}$He surface. The surface gas density is increased locally by thermal compression up to $5.5\times10^{12}$ cm$^{-2}$ at 110 mK. This corresponds to the…
We report diffusion Monte Carlo calculations on the phase diagrams of para-H2 and ortho-D2 adsorbed on top of a first layer of the same substances on graphene. We found that the ground state of the second layer is a triangular…
The phase diagram of the first layer of H$_2$ adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo (DMC) simulations. We have found that, as in the case of $^4$He, the ground state of…
We made heat-capacity measurements of two dimensional (2D) $^3$He adsorbed on graphite preplated with monolayer $^4$He in a wide temperature range (0.1 $\leq T \leq$ 80 mK) at densities higher than that for the 4/7 phase (= 6.8 nm$^{-2}$).…
1.8 micrometer-thick magnesium hydride films were synthesized in a single-step process by reactive plasma-assisted sputtering. The MgH2 thin films, which were deposited on two types of flexible surfaces (namely graphite and polyimide foils)…
We have performed quantum Monte Carlo simulations measuring the finite size and temperature superfluid response of helium-4 to the linear and rotational motion of the walls of a nanopore. Within the two-fluid model, the portion of the…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
We construct the complete structural phase diagram of polymer adsorption at substrates with attractive stripe-like patterns in the parameter space spanned by the adsorption affinity of the stripes and temperature. Results were obtained by…
We use path-integral Monte Carlo (PIMC) to study the effects of adding a long-range repulsive Coulomb interaction to the usual Van der Waals interaction between two atoms of a submonolayer quantum film such as helium on graphite or a pure…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…
We show that thin dielectric films can be used to enhance the performance of passive atomic mirrors by enabling quantum reflection probabilities of over 90% for atoms incident at velocities ~1 mm/s, achieved in recent experiments. This…
First principle computer simulations of a thin parahydrogen film adsorbed on a silica substrate at low temperature (below 6 K) yield no evidence that the top layer is liquid and/or in the proximity of a superfluid transition, as claimed in…