Related papers: The structure and cage filling of gas hydrates as …
An accurate knowledge of cage occupancy of methane is central for understanding the physical-chemical properties of gas hydrates, the actual inventory of natural gas in hydrate deposits and the description of gas exchange processes. Here we…
In a combination of neutron and synchrotron diffraction the lattice constants and expansivities of hydrogenated and deuterated CH4-, CO2-, Xe- (structure type I) and N2-hydrate (structure type II) from 10 K up to the stability limit under…
The structure of the recently identified metastable ice XVII, obtained by release of hydrogen from the C$_0$ D$_2$O-H$_2$ compound (filled ice), has been accurately measured by neutron powder diffraction. The diffraction pattern is indexed…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal X-ray diffraction, Raman spectroscopy, and first-principles calculations. The oxygen sublattice of the new clathrate hydrate matches…
Thermodynamic stability of N$_2$ clathrate hydrates in the sI and sII structures is investigated using density functional theory with several exchange-correlation functionals, explicitly accounting for composition (cage occupancies) and…
The crystal structure of SmFeAsO has been investigated by means of Rietveld refinement of high resolution synchrotron powder diffraction data collected at 300 K and 100 K. The compound crystallizes in the tetragonal P4/nmm space group at…
The crystal structure of CO2 filled pure SiO2 LTA zeolite has been studied at high pressures and temperatures using synchrotron based x ray powder diffraction. Its structure consists of 13 CO2 guest molecules, 12 of them accommodated in the…
The electronic density of state and optical properties of the SI methane hydrates with three different configurations are calculated by first-principle, including (abbreviated as cI, similarly hereinafter), each cage is fully filled with…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
One-dimensional single-wire chamber was developed to provide high position resolution for powder diffraction experiments with synchrotron radiation. A diffraction test using the sample of SiO2 has been accomplished at 1W2B laboratory of…
We have grown intermetallic ErPd$_2$Si$_2$ single crystals employing laser-diodes with the floating-zone method. The temperature-dependent crystallography was determined using synchrotron and in-house X-ray powder diffraction measurements…
X-ray diffraction indicates that the structure of the recently discovered room temperature carbonaceous sulfur hydride (C-S-H) superconductor is derived from previously established van der Waals compounds found in the H$_2$S-H$_2$ and…
We present ab initio results at the density functional theory level for the energetics and kinetics of H_2 and CH_4 in the SI clathrate hydrate. Our results complement a recent article by some of the authors [G. Roman-Perez et al., Phys.…
Temperature-dependent synchrotron powder diffraction on Cs0.83(Fe0.86Se)2 revealed first order I4/m to I4/mmm structural transformation around 216{\deg}C associated with the disorder of the Fe vacancies. Irreversibility observed during the…
Gas hydrates are considered fundamental building blocks of giant icy planets like Neptune and similar exoplanets. The existence of these materials in the interiors of giant icy planets, which are subject to high pressures and temperatures,…
Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to…
We present results of molecular dynamics simulations of water confined in a silica pore. A cylindrical cavity is created inside a vitreous silica cell with geometry and size similar to the pores of real Vycor glass. The simulations are…
While Si clathrates have been explored as promising direct bandgap semiconductors, their practical optoelectronic performance has been limited by high doping levels and structural defects. Hydrogen has long been used to improve the…