Reflexion M\"ossbauer analysis of the in situ oxidation products hydroxycarbonate green rust

The purpose of this study is to determine the nature of the oxidation products of FeII-III hydroxycarbonate FeII4FeIII2(OH)12CO3~3H2O (green rust GR(CO32-)) by using the miniaturised M\"ossbauer spectrometer MIMOS II. Two M\"ossbauer measurements methods are used: method (i) with green rust pastes coated with glycerol and spread into Plexiglas sample holders, and method (ii) with green rust pastes in the same sample holders but introduced into a gas-tight cell with a beryllium window under a continuous nitrogen flow. Method (ii) allows us to follow the continuous deprotonation of GR(CO32-) into the fully ferric deprotonated form FeIII6O4(OH)8CO3~3H2O by adding the correct amount of H2O2, without any further oxidation or degradation of the samples

Method for locating low-energy solutions within DFT+U

The widely employed DFT+U formalism is known to give rise to many self-consistent yet energetically distinct solutions in correlated systems, which can be highly problematic for reliably predicting the thermodynamic and physical properties of such materials. Here we study this phenomenon in the bulk materials UO_2, CoO, and NiO, and in a CeO_2 surface. We show that the following factors affect which self-consistent solution a DFT+U calculation reaches: (i) the magnitude of U; (ii) initial correlated orbital occupations; (iii) lattice geometry; (iv) whether lattice symmetry is enforced on the charge density; and (v) even electronic mixing parameters. These various solutions may differ in total energy by hundreds of meV per atom, so identifying or approximating the ground state is critical in the DFT+U scheme. We propose an efficient U-ramping method for locating low-energy solutions, which we validate in a range of test cases. We also suggest that this method may be applicable to hybrid functional calculations

Buku Cerita Bergambar Kisah 12 Murid Yesus Dengan Pendekatan Interaktif Untuk Anak Usia 5-7 Tahun

Perancangan ini dibuat karena kurangnya keinginan anak-anak untuk mempelajari dan mengenal lebih dalam kisah-kisah yang ada di dalam Alkitab. Tujuan dari perancangan ini agar memudahkan anak-anak untuk mengerti kisah yang ada di dalam Alkitab dengan menggunakan media-media pendukung seperti alat peraga sebagai media interaktif dan sarana pembelajaran yang tidak membuat anak-anak merasa cepat bosan. Perancangan ini menggunakan media peraga berupa boneka tangan yang bertujuan agar anak-anak juga dapat berperan dalam kisah yang ada di dalam buku perancangan ini

Percolation-to-hopping crossover in conductor-insulator composites

Here, we show that the conductivity of conductor-insulator composites in which electrons can tunnel from each conducting particle to all others may display both percolation and tunneling (i.e. hopping) regimes depending on few characteristics of the composite. Specifically, we find that the relevant parameters that give rise to one regime or the other are $D/\xi$ (where $D$ is the size of the conducting particles and $\xi$ is the tunneling length) and the specific composite microstructure. For large values of $D/\xi$, percolation arises when the composite microstructure can be modeled as a regular lattice that is fractionally occupied by conducting particle, while the tunneling regime is always obtained for equilibrium distributions of conducting particles in a continuum insulating matrix. As $D/\xi$ decreases the percolating behavior of the conductivity of lattice-like composites gradually crosses over to the tunneling-like regime characterizing particle dispersions in the continuum. For $D/\xi$ values lower than $D/\xi\simeq 5$ the conductivity has tunneling-like behavior independent of the specific microstructure of the composite.Comment: 8 pages, 5 figure

A real-space grid implementation of the Projector Augmented Wave method

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for representing wave functions, densities and potentials allows for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and efficient parallelization using simple real-space domain-decomposition. We use the PAW method to perform all-electron calculations in the frozen core approximation, with smooth valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of twenty small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency is comparable to standard plane-wave methods, but the memory requirements are higher.Comment: 13 pages, 3 figures, accepted for publication in Physical Review

Intermittent permeation of cylindrical nanopores by water

Molecular Dynamics simulations of water molecules in nanometre sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding material. At threshold, the permeation is {\emph{intermittent}} on a nanosecond timescale, and strongly enhanced by the presence of an ion inside the channel, providing a possible mechanism for gating. Confined water remains surprisingly fluid and bulk-like. Its behaviour differs strikingly from that of a reference Lennard-Jones fluid, which tends to contract into a highly layered structure inside the channel.Comment: 4 pages, 4 figure

On the frequency and remnants of Hypernovae

Under the hypothesis that some fraction of massive stellar core collapses give rise to unusually energetic events, termed hypernovae, I examine the required rates assuming some fraction of such events yield gamma ray bursts. I then discuss evidence from studies of pulsars and r-process nucleosynthesis that independently suggests the existence of a class of unusually energetic events. Finally I describe a scenario which links these different lines of evidence as supporting the hypernova hypothesis.Comment: TeX, To appear in ApJ Letter

Theoretical Support for the Hydrodynamic Mechanism of Pulsar Kicks

The collapse of a massive star's core, followed by a neutrino-driven, asymmetric supernova explosion, can naturally lead to pulsar recoils and neutron star kicks. Here, we present a two-dimensional, radiation-hydrodynamic simulation in which core collapse leads to significant acceleration of a fully-formed, nascent neutron star (NS) via an induced, neutrino-driven explosion. During the explosion, a ~10% anisotropy in the low-mass, high-velocity ejecta lead to recoil of the high-mass neutron star. At the end of our simulation, the NS has achieved a velocity of ~150 km s$^{-1}$ and is accelerating at ~350 km s$^{-2}$, but has yet to reach the ballistic regime. The recoil is due almost entirely to hydrodynamical processes, with anisotropic neutrino emission contributing less than 2% to the overall kick magnitude. Since the observed distribution of neutron star kick velocities peaks at ~300-400 km s$^{-1}$, recoil due to anisotropic core-collapse supernovae provides a natural, non-exotic mechanism with which to obtain neutron star kicks.Comment: Replaced with Phys. Rev. D accepted versio