Related papers: Structures of solid hydrogen at 300K
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
Infrared pump-probe spectroscopy provides detailed information on the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, also thermal equilibration dynamics contributes to the observed signal.…
Molecular chirality is a key concept in chemistry with implications for the origin of life and the manufacturing of pharmaceuticals. Previous simulations of a chiral molecular model with an energetic bias towards homochiral interactions…
We quantify if the chemical abundance gradients given by a dynamical model of core collapse including time-dependent changes in density and temperature differ greatly from abundances derived from static models, where the density and…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
The effective pair potentials of liquid 3d transition metals have been derived from the experimental diffraction data by means of the inverse self-consistent method. The obtained potentials provide highly accurate coincidence of the…
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
According to the theoretical predictions, insulating molecular hydrogen dissociates and transforms to an atomic metal at pressures P~370-500 GPa. In another scenario, the metallization first occurs in the 250-500 GPa pressure range in…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
In this study, we demonstrate the generalizability of graph neural networks in predicting the dynamic heterogeneity of model glass-forming liquids across different temperatures. While previous approaches have often been limited to making…
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of…