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

Somatization vs. Psychologization of Emotional Distress: A Paradigmatic Example for Cultural Psychopathology

This paper describes the developing area of cultural psychopathology, an interdisciplinary field of study focusing on the ways in which cultural factors contribute to the experience and expression of psychological distress. We begin by outlining two approaches, often competing, in order to provide a background to some of the issues that complicate the field. The main section of the paper is devoted to a discussion of depression in Chinese culture as an example of the types of questions that can be studied. Here, we start with a review of the epidemiological literature, suggesting low rates of depression in China, and move to the most commonly cited explanation, namely that Chinese individuals with depression present this distress in a physical way. Different explanations of this phenomenon, known as somatization, are explored and reconceptualized according to an increasingly important model for cross-cultural psychologists: the cultural constitution of the self. We close by discussing some of the contributions, both theoretical and methodological, that can be made by cross-cultural psychologists to researchers in cultural psychopathology

The Weirdest People in the World?

Behavioral scientists routinely publish broad claims about human psychology and behavior in the world’s top journals based on samples drawn entirely from Western, Educated, Industrialized, Rich and Democratic (WEIRD) societies. Researchers—often implicitly—assume that either there is little variation across human populations, or that these “standard subjects” are as representative of the species as any other population. Are these assumptions justified? Here, our review of the comparative database from across the behavioral sciences suggests both that there is substantial variability in experimental results across populations and that WEIRD subjects are particularly unusual compared with the rest of the species—frequent outliers. The domains reviewed include visual perception, fairness, cooperation, spatial reasoning, categorization and inferential induction, moral reasoning, reasoning styles, selfconcepts and related motivations, and the heritability of IQ. The findings suggest that members of WEIRD societies, including young children, are among the least representative populations one could find for generalizing about humans. Many of these findings involve domains that are associated with fundamental aspects of psychology, motivation, and behavior—hence, there are no obvious a priori grounds for claiming that a particular behavioral phenomenon is universal based on sampling from a single subpopulation. Overall, these empirical patterns suggests that we need to be less cavalier in addressing questions of human nature on the basis of data drawn from this particularly thin, and rather unusual, slice of humanity. We close by proposing ways to structurally re-organize the behavioral sciences to best tackle these challenges.external validity, population variability, experiments, cross-cultural research, culture, human universals, generalizability, evolutionary psychology, cultural psychology, behavioral economics

Competition between Kondo screening and quantum Hall edge reconstruction

We report on a Kondo correlated quantum dot connected to two-dimensional leads where we demonstrate the renormalization of the g-factor in the pure Zeeman case i.e, for magnetic fields parallel to the plane of the quantum dot. For the same system we study the influence of orbital effects by investigating the quantum Hall regime i.e. a perpendicular magnetic field is applied. In this case an unusual behaviour of the suppression of the Kondo effect and of the split zero-bias anomaly is observed. The splitting decreases with magnetic field and shows discontinuous changes which are attributed to the intricate interplay between Kondo screening and the quantum Hall edge structure originating from electrostatic screening. This edge structure made up of compressible and incompressible stripes strongly affects the Kondo temperature of the quantum dot and thereby influences the renormalized g-factor

The Structure of Barium in the hcp Phase Under High Pressure

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II the dramatic drop in c/a is an instability analogous to that in the group II metals but with the transfer of s to d electrons playing a crucial role in Ba. Meanwhile in phase V, the instability decrease a lot due to the core repulsion at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx, 71.15LaComment: 29 pages, 8 figure

Generation of spiral bevel gears with zero kinematical errors and computer aided tooth contact analysis

Kinematic errors in spiral bevel gears are a major source of noise and vibrations in transmissions. A method for the generation of Gleason's spiral bevel gears which provides conjugated gear tooth surfaces and an improved bearing contact was developed. A computer program for the simulation of meshing, misalignment, and bearing contact was written

Why do gallium clusters have a higher melting point than the bulk?

Density functional molecular dynamical simulations have been performed on Ga$_{17}$ and Ga$_{13}$ clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [Breaux {\em et al.}, Phys. Rev. Lett. {\bf 91}, 215508 (2003)]. The specific-heat curve, calculated with the multiple-histogram technique, shows the melting temperature to be well above the bulk melting point of 303 K, viz. around 650 K and 1400 K for Ga$_{17}$ and Ga$_{13}$, respectively. The higher-than-bulk melting temperatures are attributed mainly to the covalent bonding in these clusters, in contrast with the covalent-metallic bonding in the bulk.Comment: 4 pages, including 6 figures. accepted for publication in Phys. Rev. Let

Local Phonon Density of States in an Elastic Substrate

The local, eigenfunction-weighted acoustic phonon density of states (DOS) tensor is calculated for a model substrate consisting of a semi-infinite isotropic elastic continuum with a stress-free surface. On the surface, the local DOS is proportional to the square of the frequency, as for the three-dimensional Debye model, but with a constant of proportionality that is considerably enhanced compared to the Debye value, a consequence of the Rayleigh surface modes. The local DOS tensor at the surface is also anisotropic, as expected. Inside the substrate the local DOS is both spatially anisotropic and non-quadratic in frequency. However, at large depths, the local DOS approaches the isotropic Debye value. The results are applied to a Si substrate.Comment: 7 pages, 2 figures, RevTe