Related papers: Liquid and solid phases of 3He on graphite
The phase diagram of a para-H2 monolayer absorbed on a experimentally syntetized amorphous carbon sheet was calculated using a diffusion Monte Carlo technique. We found that the ground state of that system changed drastically from a…
This paper is an expanded edition of the rapid communication published several years ago by the author (Phys. Rev. B, v76, 041402(R), 2007) on the simulation of wetting transition of water on graphite, aiming to provide more details on the…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
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 performed a Quantum Monte Carlo study of a two-dimensional bulk sample of interacting 1/2-spin structureless fermions, a model of $^3$He adsorbed on a variety of preplated graphite substrates. We have computed the equation of state…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…
We study the phase diagram of a system of $2\times 2\times 1$ hard plates on the three dimensional cubic lattice, {\em i.e.} a lattice gas of plates that each cover an elementary plaquette of the cubic lattice and occupy its four vertices,…
An exciting development in the field of correlated systems is the possibility of realizing two-dimensional (2D) phases of quantum matter. For a systems of bosons, an example of strong correlations manifesting themselves in a 2D environment…
The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…
The bound state of a He-3 atom at the interface between coexisting crystalline and superfluid phases of He-4 is studied theoretically by means of first principle Quantum Monte Carlo simulations. We consider both the case of 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…
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
The phase diagram of the superfluid phases of $^{3}$He in 98% aerogel was determined in the range of pressure from 15 to 33 bars and for fields up to 3 kG using high-frequency sound. The superfluid transition in aerogel at 33.4 bars is…
Results of experiments with liquid 3He immersed in a new type of aerogel are described. This aerogel consists of Al2O3 strands which are nearly parallel to each other, so we call it as a "nematically ordered" aerogel. At all used pressures…
It is difficult to derive the solid--fluid transition from microscopic models. We introduce particle systems whose potentials do not decay with distance and calculate their partition function exactly using a method similar to that for…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
We use an extension of fundamental measure theory to lattice hard-core fluids to study the phase diagram of two different systems. First, two-dimensional parallel hard squares with edge-length $\sigma=2$ in a simple square lattice. This…