Related papers: Liquid and solid phases of 3He on graphite
Motivated by the recent prediction that uniaxially compressed aerogel can stabilize the anisotropic A phase over the isotropic B phase, we measure the pressure dependent superfluid fraction of 3He entrained in 10% axially compressed, 98%…
We present a zero-temperature quantum Monte Carlo calculation of liquid $^4$He immersed in an array of confining potentials. These external potentials are centered in the lattice sites of a fcc solid geometry and, by modifying their well…
First-principles surface phase diagrams reveal that epitaxial monolayer graphene films on the Si side of 3C-SiC(111) can exist as thermodynamically stable phases in a narrow range of experimentally controllable conditions, defining a path…
The discovery of graphene some ten years ago was the first proof of a free-standing two-dimensional (2D) solid phase. Here, using quantum molecular dynamics simulations of nanoscale gold patches suspended in graphene pores, we predict the…
We report our results on the adsorption of noble gases such as argon, krypton and xenon on a graphene sheet, using Grand Canonical Monte Carlo (GCMC) simulations. We calculated the two-dimensional gas-liquid critical temperature for each…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
We report the results of molecular dynamics (MD) simulations of a complete monolayer of hexane physisorbed onto the basal plane of graphite. At low temperatures the system forms a herringbone solid. With increasing temperature, a solid to…
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…
I present theoretical calculations of the thermal conductivity of Fermi liquid 3He confined to a slab of thickness of order 100nm. The effect of the roughness of the confining surfaces is included directly in terms of the surface roughness…
We carry out a theoretical investigation of the low-temperature phase diagram of muonium hydride in two dimensions, using numerical simulations. It is shown that the phase diagram of this substance is qualitatively different in two and…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
We obtain the phase diagram for a harmonically trapped dilute dipolar condensate with a short ranged conservative three-body interaction. We show that this system supports two distinct fluid states: a usual condensate state and a…
We present arguments that the low density surface region of self-bounded superfluid $^4$He systems is an inhomogeneous dilute Bose gas, with almost all of the atoms occupying the same single-particle state at $T = 0$. Numerical evidence for…
We study the competition between the electron liquid and solid phases, such as Wigner crystal and bubbles, in partially filled Landau levels (LLs) of multilayer graphene. Graphene systems offer a versatile platform for controlling band…
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain…
We report theoretical and numerical evaluations of the phase diagram for a model of patchy particles. Specifically we study hard-spheres whose surface is decorated by a small number f of identical sites ("sticky spots'') interacting via a…
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…
Adsorption of 4He on atomically flat substrates such as graphene provides a route towards the engineering of low dimensional quantum phases including superfluids and strongly interacting insulators. In this study, we explore the effects of…
I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour,…