Flexibility of the quasi-non-uniform exchange-correlation approximation

In our previous study [Phys. Rev. B 86, 201104 (2012).] we introduced the so-called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated its strength in producing highly accurate equilibrium volumes for metals and their alloys within density-functional theory. In this paper we extend the scheme to include the accuracy of the bulk modulus as an additional figure of merit and show that this scheme is flexible enough to allow the computation of accurate equilibrium volumes and bulk moduli at the same time. The power and feasibility of this scheme is demonstrated on NiAl and FeV binary alloys.</p

Segregation, precipitation, and \alpha-\alpha' phase separation in Fe-Cr alloys: a multi-scale modelling approach

Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods has to be used. Using Exact Muffin-Tin Orbitals method the effective chemical potential as a function of Cr content (0-15 at.% Cr) is calculated for a surface, second atomic layer and bulk. At ~10 at.% Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr containing surfaces are expected when the Cr content exceeds ~10 at.%. The second atomic layer forms about 0.3 eV barrier for the migration of Cr atoms between bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. Using combined Monte Carlo molecular dynamics simulations, based on semiempirical potential, the precipitation of Cr into isolated pockets in bulk Fe-Cr and the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer system is studied. The theoretical predictions are tested using spectroscopic measurements. Hard X-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in Fe/Cr double layer and Fe_0.95Cr_0.05 and Fe_0.85Cr_0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10^-8 Torr pressure of the spectrometers showing intense Cr_2O_3 signal. Cr segregation and the formation of Cr rich precipitates were traced by analysing the experimental spectral intensities with respect to annealing time, Cr content, and kinetic energy of the exited electron.Comment: 16 pages, 14 figures, 52 reference

Chemical activation of Arabidopsis SnRK2.6 by pladienolide B

Abscisic acid (ABA) is an important phytohormone mediating osmotic stress responses. SUCROSE NONFERMENTING 1 (SNF1)-RELATED PROTEIN KINASE 2.6 (SnRK2.6, also named OPEN STOMATA1 and SNF1-RELATED KINASE 2E) is central in the ABA signaling pathway; therefore, manipulating its activity may be useful to confer stress tolerance in plants. Pladienolide B (PB) is an mRNA splicing inhibitor and enhances ABA responses. Here, we analyzed the effect of PB on Arabidopsis SnRK2.6. PB enhanced the activity of recombinant SnRK2.6 in vitro through direct physical interaction as predicted by molecular docking simulations followed by mutation experiments and isothermal titration calorimetry. Structural modeling predicted probable interaction sites between PB and SnRK2.6, and experiments with mutated SnRK2.6 revealed that Leu-46 was the most essential amino acid residue for SnRK2.6 activation by PB. This study demonstrates the feasibility of SnRK2.6 chemical manipulation and paves the way for the modification of plant osmotic stress responses.</p

Acetone mobility in zeolite cages with new features in the deuteron NMR spectra and relaxation

We studied deuteron NMR spectra and spin−lattice relaxation of deuterated acetone-d6, adsorbed into zeolites NaX (1.3) and NaY(2.4) at 100% coverage of sodium cations. At temperatures roughly below 160 K the deuterons are localized and their NMR characteristics are determined by CD3 rotation and rotational oscillations of acetone molecules. In NaX the CD3 rotation and rotational oscillations about the twofold axis of acetone dominate the spectra below 100 K, while above it oscillations also about other axes become important. In NaY dominant features are related to methyl tunnelling and to a smaller extent to rigid acetones, before the rotational oscillations about twofold axis start to prevail above 40 K. The analysis of the strongly non-exponential magnetization recovery was done by applying the recently introduced method (Ylinen et al., 2015 [12]), improved here to take into account the limited fast recovery at the level crossings, 10% at ωt=ω0 and 28% at ωt=2ω0. At first the experimental recovery is fitted by three exponentials with adjustable weights and decay rates. Then these quantities are calculated from activation energy distributions and known expressions for the deuteron relaxation rate. In NaY two distinctly separate activation energy distributions were needed, the dominant one being very broad. The use of three distributions, two of them covering practically the same energies as the broad one, lead to a somewhat better agreement with experiment. In general the theoretical results agree with experiment within experimental scatter. As the final result the mean activation energies and widths are obtained for activation energy distributions.</div

Outcomes of High-Frequency Gastric Electric Stimulation for the Treatment of Severe, Medically Refractory Gastroparesis in Finland

Background and Aims: Severe, medically uncontrollable gastroparesis is a rare entity, which can be treated using a high-frequency gastric electric stimulator implanted surgically. Previous follow-ups have proven positive outcomes with gastric electric stimulator in patients with gastroparesis. The aim of this study was to evaluate the efficacy and safety of gastric electric stimulator in patients, in whom gastroparesis could not be controlled by conservative means in our country. Materials and Methods: This is a retrospective multi-center cohort comprising all patients who had been implanted gastric electric stimulator for severe, medically refractory gastroparesis during 2007-2015 in Finland. Results: Fourteen patients underwent implantation of gastric electrical stimulator without any postoperative complications. Laparoscopic approach was used in 13 patients (93%). Prior implantation, all patients needed frequent hospitalization for parenteral feeding, 13 had severe nausea, 11 had severe vomiting, 10 had notable weight loss, and 6 had frequent abdominal pain. After operation, none of the patients required parenteral feeding, 11 patients (79%) gained median of 5.1 kg in weight (P <0.01), and symptoms were relieved markedly in 8 and partially in 3 patients (79%). Of partial responders, two continued to experience occasional vomiting and one mild nausea. Five patients needed medication for gastroparesis after the operation. One patient did not get any relief of symptoms, but gained 6 kg in weight. No major late complications occurred. Conclusion: Gastric electrical stimulator seems to improve the nutritional status and give clear relief of the symptoms of severe, medically uncontrollable gastroparesis. Given the low number of operations, gastric electrical stimulator seems to be underused in Finland.Peer reviewe

Radiation monitor RADMON aboard Aalto-1 CubeSat : First results

The Radiation Monitor (RADMON) on-board Aalto-1 CubeSat is an energetic particle detector that fulfills the requirements of small size, low power consumption and low budget. Aalto-1 was launched on 23 June 2017 to a sun-synchronous polar orbit with 97.4° inclination and an average altitude of somewhat above 500 km. RADMON has been measuring integral particle intensities from October 2017 to May 2018 with electron energies starting at low-MeV and protons from 10 MeV upwards. In this paper, we present first electron and proton intensity maps obtained over the mission period. In addition, the response of RADMON measurements to magnetospheric dynamics are analyzed, and the electron observations are compared with corresponding measurements by the PROBA-V/EPT mission. Finally, we describe the RADMON data set, which is made publicly available.The Radiation Monitor (RADMON) on-board Aalto-1 CubeSat is an energetic particle detector that fulfills the requirements of small size, low power consumption and low budget. Aalto-1 was launched on 23 June 2017 to a sun-synchronous polar orbit with 97.4 degrees inclination and an average altitude of somewhat above 500 km. RADMON has been measuring integral particle intensities from October 2017 to May 2018 with electron energies starting at low-MeV and protons from 10 MeV upwards. In this paper, we present first electron and proton intensity maps obtained over the mission period. In addition, the response of RADMON measurements to magnetospheric dynamics are analyzed, and the electron observations are compared with corresponding measurements by the PROBA-V/EPT mission. Finally, we describe the RADMON data set, which is made publicly available. (C) 2019 COSPAR. Published by Elsevier Ltd. All rights reserved.Peer reviewe

The effect of a broad activation energy distribution on deuteron spin–lattice relaxation

Deuteron NMR spectra and spin–lattice relaxation were studied experimentally in zeolite NaY(2.4) samples containing 100 % or 200% of CD3OH or  CD3OD molecules of the total coverage of Na atoms in the temperature range 20 K – 150 K. The activation energies describing the methyl and hydroxyl motions show broad distributions. The relaxation data were interpreted by improving a recent model [Solid State Nucl. Magn. Reson. 49−50, 33–41 (2013)], in which the nonexponential relaxation curves are at first described by a sum of three exponentials with adjustable relaxation rates and weights. Then a broad distribution of activation energies (the mean activation energy A0 and the width s) was assumed for each essentially different methyl and hydroxyl position. The correlation times were calculated from the Arrhenius equation (containing the pre-exponential factor t0), individual relaxation rates computed and classified into three classes, and finally initial relaxation rates and weights for each class formed. These were compared with experimental data, motional parameters changed slightly and new improved rates and weights for each class calculated, etc. This method was improved by deriving for the deuterons of the A and E species methyl groups relaxation rates, which depend explicitly on the tunnel frequency wt. The temperature dependence of wt and of the low–temperature correlation time were obtained by using the solutions of the Mathieu equation for a threefold potential. These dependencies were included in the simulations and as the result sets of A0, s and t0 obtained, which describe the methyl and hydroxyl motions in different positions in zeolite.  </p