0000000000369065
AUTHOR
J. M. Salazar
Adsorption of hydrogen isotopes in the zeolite NaX: Experiments and simulations
Abstract Among the different methods to separate hydrogen isotopes one is based on the physisorption at low temperature (below 100 K) where quantum effects induce a particular behavior. In the present work, we study the adsorption of single H 2 and D 2 on the zeolite NaX by combining experiments (manometry) from 30 to 150 K and molecular dynamics simulations at 40 and 77 K. Simulations also include the adsorption analysis for T 2 . Adsorption on NaX membranes is simulated and quantum corrections are introduced by using the well-known Feynman–Hibbs approach into the interaction potentials. Experimental adsorption isotherms are reproduced by using the Toth equation and it is shown that the ad…
Formation of dislocation patterns: Computer simulations
Dislocations patterns have been extensively studied by means of TEM. In parallel, theoretical approaches have been developed by using two methods; reaction diffusion schemes and computer simulation models. This distinction is not rigid since some computer models include the former approach in their evolution equations. Independently from the difficulties each approach presents in formulating the collective behavior of dislocations, the aim of these studies is to exhibit simple dislocation patterns as persistent slip bands and/or cellular organization. In this context, computer simulations brought a methodology which undoubtedly is a complement to the existing approaches for dislocations. Ne…
Characterization of adsorbed water in MIL-53(Al) by FTIR spectroscopy and ab-initio calculations
Here, we report ab-initio calculations developed with a twofold purpose: understand how adsorbed water molecules alter the infrared spectrum of the metal-organic framework MIL-53(Al) and to investigate which are the associated physico-chemical processes. The analyzed structures are the two anhydrous narrow (np⊘) and large (lp⊘) pore forms and the hydrated narrow pore form (np-H2O) of the MIL-53(Al). For these structures, we determined their corresponding infrared spectra (FTIR) and we identified the vibrational modes associated to the dominant spectral lines. We show that wagging and scissoring modes of CO2 give flexibility to the structure for facilitating the lp⊘- np⊘ transition. In our s…
Molecular Selectivity of CO–N 2 Mixed Hydrates: Raman Spectroscopy and GCMC Studies
This paper reports a novel quantitative investigation concerning the CO selectivity properties for mixed CO–N2 hydrates. The study was developed by combining Raman scattering experiments and grand ...
Quantum Effects on the Diffusivity of Hydrogen Isotopes in Zeolites
The molecular sieving of H2 and its isotopes produced by nuclear plants is a long-standing research where some adsorption processes are well identified. However, some mechanisms governing the diffu...
A similar to 32-70 K FORMATION TEMPERATURE RANGE FOR THE ICE GRAINS AGGLOMERATED BY COMET 67 P/CHURYUMOV-GERASIMENKO
Grand Canonical Monte Carlo simulations are used to reproduce the N$_2$/CO ratio ranging between 1.7 $\times$ 10$^{-3}$ and 1.6 $\times$ 10$^{-2}$ observed {\it in situ} in the Jupiter family comet 67P/Churyumov-Gerasimenko by the ROSINA mass spectrometer aboard the Rosetta spacecraft, assuming that this body has been agglomerated from clathrates in the protosolar nebula. Simulations are done using an elaborated interatomic potentials for investigating the temperature dependence of the trapping within a multiple guest clathrate formed from a gas mixture of CO and N$_2$ in proportions corresponding to those expected for the protosolar nebula. By assuming that 67P/Churyumov-Gerasimenko agglom…