Adsorption of hydrogen isotopes in the zeolite NaX: Experiments and simulations

New force field for GCMC simulations of D2/H2 quantum sieving in pure silica zeolites

“…Concerning the zeolites, several molecular simulations of adsorption and diffusion of hydrogen and deuterium are described in the literature [22][23][24][25][26][27] . They have been performed with Monte Carlo or Molecular Dynamics methods using different force fields including the Feynman-Hibbs variational approach to take into account quantum effects.…”

Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium

“…[5][6][7] The start of the century brought renewed interest in the topic through the recognition that molecular simulations employing these semiclassical potentials could be used to study fluids such as helium, hydrogen, and neon at low temperatures by the use of classical molecular dynamics (MD) or Monte Carlo (MC) simulations. This simulation approach has since been used to study phenomena such as adsorption of hydrogen in porous materials, 8,9 quantum clusters, 10,11 helium at low temperatures, 12 and quantum fluids under confinement. 13 Accurate thermodynamic property predictions of fluids with quantum effects are needed in a range of applications, for example to develop better hydrogen liquefaction processes.…”

Simple molecular dynamics simulation of hydrogen adsorption on ZSM 5, graphite nanofiber, graphene oxide framework, and reduced graphene oxide

“…capacity (Salazar et al, 2017). Another possible reason for the discrepancy is that the quality of experimental work is highly dependent on the synthesis and operation procedure, whereas in computation, a perfect crystal structure was used to estimate the adsorption isotherm (Li et al, 2012).…”

“…Therefore, we ruled out this possibility as a cause. The other available explanation is that at a higher pressure, the adsorption process is governed not only by the interaction of hydrogen atoms with the framework but also by the hydrogen-hydrogen interactions, leading to the enhancement of the quantum effect; and thus resulting in a deviation of hydrogen adsorption capacity ( Salazar et al., 2017 ). Another possible reason for the discrepancy is that the quality of experimental work is highly dependent on the synthesis and operation procedure, whereas in computation, a perfect crystal structure was used to estimate the adsorption isotherm ( Li et al., 2012 ).…”