相关论文: Microwave heating and collapse of methane hydrate …

Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…

In order to study the heating process of water by the microwaves of 2.5-20GHz frequencies, we have performed molecular dynamics simulations by adopting a non-polarized water model that have fixed point charges on rigid-body molecules. All…

Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…

The thermal conductivity of the methane hydrate CH4 (5.75 H2O) was measured in the interval 2-140 K using the steady-state technique. The thermal conductivity corresponding to a homogeneous substance was calculated from the measured…

The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…

Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…

Context. Comets are small celestial bodies made of ice, dust, and rock that orbit the Sun. Understanding their behavior as they warm up at perihelion unveils many pieces of information about the interior and general morphology of the ices…

Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…

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…

Physicochemical properties of solid methane exposed to ionizing radiation have attracted significant interest in recent years. Here we present new trends in the study of radiation effects in solid methane. We particularly focus on…

The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…

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…

Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…

We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…

The formation and decomposition of methane hydrates, particularly in porous media such as subsea sediments, have attracted significant research interest due to their implications for energy production, storage, and safety in deep-sea…

Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…

Using molecular dynamics simulation, we present a comprehensive study of the volatile thermal degradation of high-density polyethylene (HDPE) across a temperature range of 300 K to 1823 K. We find that degradation at temperatures higher…

By molecular dynamics simulations, we have studied the enhanced heating process of salty ice and water by the electric field of applied microwaves at 2.5 GHz, and those in the range 2.5-10 GHz for the frequency dependence. We show that…