Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation

Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen.

A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in flu...

Molecular Simulation of Hydrogen Adsorption onto Single-Walled Carbon and Boron-Nitride Nano-Cones

In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the cone length and cone apex angle except for CNC-300˚, the hydrogen adsorption onto the BNNCs and CNCs was increased. It was also ...

Hydrogen-Helium Mixtures in the Interiors of Giant Planets

Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and atomic fluid phase of hydrogen with and without the presence of helium for densities between ρ = 0.19 g cm and ρ = 0.66 g cm and temperatures from T = 500K to T...

Metallization and Dissociation in High Pressure Liquid Hydrogen by an Efficient Molecular Dynamics with Quantum Monte Carlo

Investigation of vessels pressure effect on PEM electrolyzer performance by using a new OneDimensional Dynamic Model

In recent years energy shortage and environmental impacts due to consuming fossil fuels have led to developing renewable energy sources systems. Since these sources are not reliable and are usually time dependent, an energy storing system like hydrogen production is required. In this regard, PEM electrolyzer can be efficiently used to decompose liquid water into hydrogen and oxygen. Because of ...