Related papers: Cage occupancies of methane hydrates: Results from…
Synchrotron powder diffraction data were measured on various gas hydrates prepared at different fugacities and recovered to low temperatures. The data extend to sin {\theta}/{\lambda} values of at least 1.01 {\AA}-1, in some cases up to…
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 report results from grand-canonical Monte Carlo simulations of methane and carbon dioxide adsorption in structure sI gas hydrates. Simulations of pure component systems show that all methane sites are equivalent, while carbon dioxide…
Comparisons of Gibbs ensemble Monte Carlo simulations with experimental data for the cage occupancies in N2 clathrate hydrates are performed to assess the accuracy of such simulations, to refine the effective potentials employed, and to…
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…
We present the results of dynamic in-situ 3D X-ray imaging of methane hydrates microstructure during methane hydrate formation and decomposition in sand samples. Short scanning times and high resolution provided by synchrotron X-rays…
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…
Methane is typically thought to be formed in the solid state on the surface of cold interstellar icy grain mantles via the successive atomic hydrogenation of a carbon atom. In the current work we investigate the potential role of molecular…
Recent observations have evidenced traces of methane CH4 heterogeneously distributed in the martian atmosphere. However, because the lifetime of CH4 in the atmosphere of Mars is estimated to be around 300-600 years on the basis of…
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…
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…
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ direct coexistence simulations to study finite-size effects in…
Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…
Lindal et al. (1987, J. Geophys. Res. 92, 14987-15001) presented a range of temperature and CH4 profiles for Uranus that were consistent with 1986 Voyager radio occultation measurements. A localized refractivity slope variation near 1.2…
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,…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
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…