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Nanocomposites enable us to tune parameters that are crucial for use of such materials for neutron-optics applications such as diffraction gratings by careful choice of properties such as species (isotope) and concentration of contained…
Grand canonical Monte Carlo simulations have been performed to determine the adsorption behavior of Ar and Kr atoms on the exterior surface of a rope (bundle) consisting of many carbon nanotubes. The computed adsorption isotherms reveal…
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these materials emerging candidates for separation technologies…
Monte Carlo (MC) simulations have been carried out to study the adsorption on square and triangular lattices of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize reversibly into chains with a…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
Motivated by the possibility of a strain tuning effect on electronic properties of graphene, the semimetal-Mott insulator transition process on the uniaxial honeycomb lattice is numerically studied using Determinant Quantum Monte Carlo. As…
Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…
The potential of graphene for hydrogen storage, coupled with the established role of Platinum as a catalyst for the hydrogen evolution reaction and the spillover effect, makes Pt-functionalized graphene a promising candidate for…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Semiconductor artificial graphene nanostructures where Hubbard model parameter $U/t$ can be of the order of 100, provide a highly controllable platform to study strongly correlated quantum many-particle phases. We use accurate variational…
Previous theoretical works suggested that superhydrophobicity could be enhanced through partial inhibition of the quantum vacuum modes at the surface of a broadband-absorber metamaterial which acts in the extreme ultraviolet frequency…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
The grand canonical Monte Carlo method is employed to study the adsorption of Xe on a quasicrystalline Al-Ni-Co surface. The calculation uses a semiempirical gas-surface interaction, based on conventional combining rules and the usual…
The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Solid-liquid phase transitions are fundamental physical processes, but atomically-resolved microscopy has yet to capture both the solid and liquid dynamics for such a transition. We have developed a new technique for controlling the melting…
One-atom-thick crystals are impermeable to atoms and molecules, but hydrogen ions (thermal protons) penetrate through them. We show that monolayers of graphene and boron nitride can be used to separate hydrogen ion isotopes. Employing…
Owing to its peculiar energy dispersion, the quantum capacitance property of graphene can be exploited in a two-dimensional layered capacitor configuration. Using graphene and boron nitride respectively as the electrodes and the insulating…
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…