相关论文: Van't Hoff law for temperature dependent Langmuir …

It is shown that the temperature dependence of Langmuir constants contains all the information needed to determine spherically averaged intermolecular potentials. An analytical ``inversion'' method based on the standard statistical model of…

The formation and presence of clathrate hydrates could influence the composition and stability of planetary ices and comets; they are at the heart of the development of numerous complex planetary models, all of which include the necessary…

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…

The basic ingredients of osmotic pressure are a solvent fluid with a soluble molecular species which is restricted to a chamber by a boundary which is permeable to the solvent fluid but impermeable to the solute molecules. For macroscopic…

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 present a study of the adsorption and diffusion of CH4, CO2 and H2 molecules in clathrate hydrates using ab initio van der Waals density functional formalism [Dion et al. Phys. Rev. Lett. 92, 246401 (2004)]. We find that the adsorption…

Hydrocarbons are observed in the gas or solid phases of solar system objects, including comets, Trans-Neptunian Objects, planets and their moons. In the presence of water ice in these environments, hydrocarbons-bearing clathrate hydrates…

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…

Clathrate hydrates (CHs) are one of the most promising molecular structures in applications of gas capture and storage, and gas separations. Fundamental knowledge of mechanical characteristics of CHs is of crucial importance for assessing…

Water hydrogen bonding is extremely versatile; approximately 20 ice structures and several types of clathrate hydrate structures have been identified. These crystalline water structures form at temperatures below room temperature and/or at…

Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {\it J. Chem. Phys.} {\bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ)…

The Lifshitz theory of van der Waals forces is utilized for the systematic calculation of the non-retarded room temperature Hamaker constants between 26 identical isotropic elemental metals that are embedded in vacuum or in pure water. The…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…

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…

Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal…

In this report, an analytic model to predict phase transitions of confined fluids in nano systems is presented and it is used to predict the behavior of the confined fluid in nanotubes and nanoslits. In our approach besides including a…

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…

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…

High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find…