Related papers: Two-Dimensional Hydrogen Structure at Ultra-High P…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
For a long time, there have been huge discrepancies between different models and experiments concerning the liquid-liquid phase transition (LLPT) in dense hydrogen. In this work, we present the results of extensive calculations of the LLPT…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
We study molecular para-hydrogen (p-${\rm H_{2}}$) and ortho-deuterium (o-${\rm D_{2}}$) in two dimensions and in the limit of zero temperature by means of the diffusion Monte Carlo method. We report energetic and structural properties of…
Molecular para-hydrogen has been proposed theoretically as a possible candidate for superfluidity, but the eventual superfluid transition is hindered by its crystallization. In this work, we study a metastable non crystalline phase of bulk…
Recent experimental developments in hydrogen-rich materials in high pressures have put this class of materials above others in the race toward room temperature superconductivity. As it is the basis of all the materials in this class, the…
A recent alternative for hydrogen transportation as a mixture with natural gas is blending it into natural gas pipelines. However, hydrogen embrittlement of material is a major concern for scientists and gas installation designers to avoid…
We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
Adsorption of ortho-deuterium and para-hydrogen films on a graphite substrate, pre-plated with a single atomic layer of krypton, is studied theoretically by means of quantum Monte Carlo simulations at low temperature. Our model explicitly…
The primary purpose of this paper is to stimulate theoretical predictions of how to retain metastably hydrogenous materials made at high pressure P on release to ambient. Ultracondensed metallic hydrogen has been made at 140 GPa at finite…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
In previous work,1 we showed that hydrogen metallizes in phase III at temperatures below ~200 K and at pressures near ~350 GPa. Here, we perform a detailed study of electrical conductivity R(T) in phase III over a pressure range of 200-400…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…