Related papers: Structures of solid hydrogen at 300K
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density…
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'…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
We investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, 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…
Recent experimental results about the formation of molecular hydrogen on astrophysically relevant surfaces under conditions close to those encountered in the interstellar medium are analyzed using rate equations. The parameters of the rate…
A calculation of the rotational S$_0$(0) frequencies in high pressure solid para-hydrogen is performed. Convergence of the perturbative series at high density is demonstrated by the calculation of second and third order terms. The results…
Molecular hydrogen has an important role in the early stages of star formation as well as in the production of many other molecules that have been detected in the interstellar medium. In this review we show that it is now possible to study…
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
A vast amount of Raman spectroscopic data, obtained using diamond anvil cell technique under in situ high pressure-temperature conditions, has been used for mapping the phase transitions of hydrogen in the temperature range of 300 K to 900…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…