Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects

The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this purpose, we have carefully validated classical H2 -host interaction potentials that are obtained by fitting Born-Oppenheimer ab initio reference data. The hydrogen adsorption has first been assessed classically using Liquid Density-Functional Theory (LDFT) and the Grand-Canonical Monte Carlo (GCMC) methods. The results have been compared against the semi-classical treatment of quantum effects by applying the Feynman-Hibbs correction to the Born-Oppenheimer-derived potentials, and by explicit treatment within the Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT). The results are compared with experimental data and indicate pronounced quantum and possibly many-particle effects. After validation calculations have been carried out for IRMOF-1 (MOF-5), GC-QLDFT is applied to study the adsorption of H2 in a series of MOFs, including IRMOF-4, -6, -8, -9, -10, -12, -14, -16, -18 and MOF-177. Finally, we discuss the evolution of the H2 quantum fluid with increasing pressure and lowering temperature

Grand-Canonical Quantized Liquid Density-Functional Theory in a Car-Parrinello Implementation

Quantized Liquid Density-Functional Theory [Phys. Rev. E 2009, 80, 031603], a method developed to assess the adsorption of gas molecules in porous nanomaterials, is reformulated within the grand canonical ensemble. With the grand potential it is possible to compare directly external and internal thermodynamic quantities. In our new implementation, the grand potential is minimized utilizing the Car-Parrinello approach and gives, in particular for low temperature simulations, a significant computational advantage over the original canonical approaches. The method is validated against original QLDFT, and applied to model potentials and graphite slit pores.Comment: 19 pages, 5 figure

Testing Gravity-Driven Collapse of the Wavefunction via Cosmogenic Neutrinos

It is pointed out that the Diosi-Penrose ansatz for gravity-induced quantum state reduction can be tested by observing oscillations in the flavor ratios of neutrinos originated at cosmological distances. Since such a test would be almost free of environmental decoherence, testing the ansatz by means of a next generation neutrino detector such as IceCube would be much cleaner than by experiments proposed so far involving superpositions of macroscopic systems. The proposed microscopic test would also examine the universality of superposition principle at unprecedented cosmological scales.Comment: 4 pages; RevTeX4; Essentially the version published in PR

An assessment of Fe XX - Fe XXII emission lines in SDO/EVE data as diagnostics for high density solar flare plasmas using EUVE stellar observations

The Extreme Ultraviolet Variability Experiment (EVE) on the Solar Dynamics Observatory obtains extreme-ultraviolet (EUV) spectra of the full-disk Sun at a spectral resolution of ~1 A and cadence of 10 s. Such a spectral resolution would normally be considered to be too low for the reliable determination of electron density (N_e) sensitive emission line intensity ratios, due to blending. However, previous work has shown that a limited number of Fe XXI features in the 90-60 A wavelength region of EVE do provide useful N_e-diagnostics at relatively low flare densities (N_e ~ 10^11-10^12 cm^-3). Here we investigate if additional highly ionised Fe line ratios in the EVE 90-160 A range may be reliably employed as N_e-diagnostics. In particular, the potential for such diagnostics to provide density estimates for high N_e (~10^13 cm^-3) flare plasmas is assessed. Our study employs EVE spectra for X-class flares, combined with observations of highly active late-type stars from the Extreme Ultraviolet Explorer (EUVE) satellite plus experimental data for well-diagnosed tokamak plasmas, both of which are similar in wavelength coverage and spectral resolution to those from EVE. Several ratios are identified in EVE data which yield consistent values of electron density, including Fe XX 113.35/121.85 and Fe XXII 114.41/135.79, with confidence in their reliability as N_e-diagnostics provided by the EUVE and tokamak results. These ratios also allow the determination of density in solar flare plasmas up to values of ~10^13 cm^-3.Comment: 7 pages, 3 figures, 2 tables, MNRAS in pres