Quantum phase transitions in a chain with two- and four-spin interactions in a transverse field

We use entanglement entropy and finite-size scaling methods to investigate the ground-state properties of a spin-1/2 Ising chain with two-spin (J2) and four-spin (J4) interactions in a transverse magnetic field (B). We concentrate our study on the unexplored critical region B = 1 and obtain the phase diagram of the model in the (J4—J2) plane. The phases found include ferromagnetic (F), antiferromagnetic (AF), as well as more complex phases involving spin configurations with multiple periodicity. The system presents both first- and second-order transitions separated by tricritical points. We find an unusual phase boundary on the semi-infinite segment (J4 \u3c —1, J2 = 0) separating the F and AF phases

Structural and functional characterization of (110)-oriented epitaxial La2/3Ca1/3MnO3 electrodes and SrTiO3 tunnel barriers

La2/3Ca1/3MnO3 (LCMO) films have been deposited on (110)-oriented SrTiO3 (STO) substrates. X-ray diffraction and high-resolution electron microscopy reveal that the (110) LCMO films are epitaxial and anisotropically in-plane strained, with higher relaxation along the [1¿10] direction than along the [001] direction; x-ray absorption spectroscopy data signaled the existence of a single intermediate Mn3+/4+ 3d-state at the film surface. Their magnetic properties are compared to those of (001) LCMO films grown simultaneously on (001) STO substrates It is found that (110) LCMO films present a higher Curie temperature (TC) and a weaker decay of magnetization when approaching TC than their (001) LCMO counterparts. These improved films have been subsequently covered by nanometric STO layers. Conducting atomic-force experiments have shown that STO layers, as thin as 0.8 nm, grown on top of the (110) LCMO electrode, display good insulating properties. We will show that the electric conductance across (110) STO layers, exponentially depending on the barrier thickness, is tunnel-like. The barrier height in STO (110) is found to be similar to that of STO (001). These results show that the (110) LCMO electrodes can be better electrodes than (001) LCMO for magnetic tunnel junctions, and that (110) STO are suitable insulating barriers

Applications of computational geometry to the molecular simulation of interfaces

The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry, where the definition of the "shape" of a set of point is a well-known problem. In particular, we employ the $\alpha$-shape construction which, applied to the positions of the molecules, selects a shape and identifies its boundary points, which we will take to define our interfacial molecules. A single parameter needs to be fixed (the "$\alpha$" of the $\alpha$-shape), and several proposals are examined, all leading to very similar choices. Results of this methodology are evaluated against previous proposals, and seen to be reasonable.Comment: 22 pages, 8 figure

An optical surface resonance may render photonic crystals ineffective

In this work we identify and study the presence of extremely intense surface resonances that frustrate the coupling of photons into a photonic crystal over crucial energy ranges. The practical utility of photonic crystals demands the capability to exchange photons with the external medium, therefore, it is essential to understand the cause of these surface resonances and a route to their elimination. We demonstrate that by modifying the surface geometry it is possible to tune the optical response or eliminate the resonances to enable full exploitation of the photonic crystal.Comment: 6 pages, 8 figures, submitted to PR

Infrared ellipsometry study of photogenerated charge carriers at the (001) and (110) surfaces of SrTiO3 crystals and at the interface of the corresponding LaAlO3/SrTiO3 heterostructures

2-DIMENSIONAL ELECTRON-GAS; STRONTIUM-TITANATE; PERSISTENT PHOTOCONDUCTIVITY; DOMAIN-STRUCTURE; MOBILITY; TEMPERATURE; TRANSITION; FILMS; GAMMA-AL2O3/SRTIO3; FERROELECTRICITYThe work at the University of Fribourg was supported by the Schweizerische Nationalfonds (SNF) through Grant No. 200020-153660. B.P.P.M. wishes to acknowledge support from the Marsden Fund of New Zealand. The work at MUNI was financially supported by the Ministry of education youth and sports of the Czech Republic, under the project CEITEC 2020 (LQ1601). M.S., F.S., and G.H. acknowledge the support by the Spanish Government through Project No. MAT2014-56063-C2-1-R, the Severo Ochoa Grant No. SEV-2015-0496, and the Generalitat de Catalunya (Project No. 2014SGR 734). J. Mannhart is acknowledged for providing the LAO/STO (001) sample and J. Foncuberta for scientific discussion.Peer reviewe

Structural basis for the broad specificity of a new family of amino-acid racemases

Broad-spectrum amino-acid racemases (Bsrs) enable bacteria to generate noncanonical d-amino acids, the roles of which in microbial physiology, including the modulation of cell-wall structure and the dissolution of biofilms, are just beginning to be appreciated. Here, extensive crystallographic, mutational, biochemical and bioinformatic studies were used to define the molecular features of the racemase BsrV that enable this enzyme to accommodate more diverse substrates than the related PLP-dependent alanine racemases. Conserved residues were identified that distinguish BsrV and a newly defined family of broad-spectrum racemases from alanine racemases, and these residues were found to be key mediators of the multispecificity of BrsV. Finally, the structural analysis of an additional Bsr that was identified in the bioinformatic analysis confirmed that the distinguishing features of BrsV are conserved among Bsr family membersResearch in the Cava laboratory is supported by the MINECO, Spain (RYC-2010-06241), Universidad Autonoma de Madrid (UAM-38) and by the Knut and Alice Wallenberg Foundation (KAW). Additionally, this work was supported by the BFU2011-25326 MEC grant (JAH), by the S2010/BMD-2457 grant from CAM (JAH) and by HHMI (MKW

Catalytic activity of MWCNT-based inks synthetized by different methods

Abstract of the poster presented at "Current Trends in Electrochemistry", 41st Meeting of the Electrochemistry Group of the Spanish Royal Society of Chemistry and 1st French-Spanish Atelier/Workshop on Electrochemistry, Paris (July 6 - 9, 2021).Research on new catalyst materials for the oxygen reduction reaction (ORR) is the main goal for many research groups around the world, due to its application in fuel cells and metal/air batteries. ORR mainly occurs by two pathways, in alkaline media, the direct four-electron transfer pathway from O2 to OH- or in a two-steps mechanism, where hydrogen peroxide (HO2-) is formed in the first reaction. On fuel cells and metal air batteries applications, the catalyst must be optimized to get the oxygen reduced directly to water through the 4 electrons mechanism1. Due to high price of the precious metals, new materials are tested to be used as catalyst in ORR. Among them, researchers have focused their attention mainly on metal oxides, perovskites or carbonaceous materials. In this communication, we have studied four carbonaceous-based inks synthetized by ultrasonic or hydrothermal methods2, using a rotating ring-disk electrode (RRDE) (Figure 1.A). The production of HO2- (%HO2-), transferred electrons and others parameters will be analyzed and the results will be discussed in depth. Finally, the inks were used as catalysts in the cathode of a PVA-KOH-based zinc/air batteries to replace the most widely used catalyst to date, MnO2The authors thank the financial support from Fundación Séneca (Región de Murcia, Spain; Ref: 20985/PI/18 and 19882-GERM-15), Spanish Agencia Estatal de Investigación (PID2019-104272RB-C55/ AEI/10.13039/501100011033 and PID2019-104272RB-C51/AEI/10.13039/501100011033), and Gobierno de Aragón (DGA T03_20R).Peer reviewe

Role of nickel in high rate methanol degradation in anaerobic granular sludge bioreactors

The effect of nickel deprivation from the influent of a mesophilic (30°C) methanol fed upflow anaerobic sludge bed (UASB) reactor was investigated by coupling the reactor performance to the evolution of the Methanosarcina population of the bioreactor sludge. The reactor was operated at pH 7.0 and an organic loading rate (OLR) of 5–15 g COD l−1 day−1 for 191 days. A clear limitation of the specific methanogenic activity (SMA) on methanol due to the absence of nickel was observed after 129 days of bioreactor operation: the SMA of the sludge in medium with the complete trace metal solution except nickel amounted to 1.164 (±0.167) g CH4-COD g VSS−1 day−1 compared to 2.027 (±0.111) g CH4-COD g VSS−1 day−1 in a medium with the complete (including nickel) trace metal solution. The methanol removal efficiency during these 129 days was 99%, no volatile fatty acid (VFA) accumulation was observed and the size of the Methanosarcina population increased compared to the seed sludge. Continuation of the UASB reactor operation with the nickel limited sludge lead to incomplete methanol removal, and thus methanol accumulation in the reactor effluent from day 142 onwards. This methanol accumulation subsequently induced an increase of the acetogenic activity in the UASB reactor on day 160. On day 165, 77% of the methanol fed to the system was converted to acetate and the Methanosarcina population size had substantially decreased. Inclusion of 0.5 μM Ni (dosed as NiCl2) to the influent from day 165 onwards lead to the recovery of the methanol removal efficiency to 99% without VFA accumulation within 2 days of bioreactor operation

The deep-subsurface sulfate reducer Desulfotomaculum kuznetsovii employs two methanol-degrading pathways

Methanol is generally metabolized through a pathway initiated by a cobalamine-containing methanol methyltransferase by anaerobic methylotrophs (such as methanogens and acetogens), or through oxidation to formaldehyde using a methanol dehydrogenase by aerobes. Methanol is an important substrate in deep-subsurface environments, where thermophilic sulfate-reducing bacteria of the genus Desulfotomaculum have key roles. Here, we study the methanol metabolism of Desulfotomaculum kuznetsovii strain 17T, isolated from a 3000-m deep geothermal water reservoir. We use proteomics to analyze cells grown with methanol and sulfate in the presence and absence of cobalt and vitamin B12. The results indicate the presence of two methanol-degrading pathways in D. kuznetsovii, a cobalt-dependent methanol methyltransferase and a cobalt-independent methanol dehydrogenase, which is further confirmed by stable isotope fractionation. This is the first report of a microorganism utilizing two distinct methanol conversion pathways. We hypothesize that this gives D. kuznetsovii a competitive advantage in its natural environment.Research was funded by grants of the Division of Chemical Sciences (CW-TOP 700.55.343) and Earth and Life Sciences (ALW 819.02.014) of The Netherlands Organisation for Scientific Research (NWO), the European Research Council (ERC grant 323009), and the Gravitation grant (024.002.002) of the Netherlands Ministry of Education, Culture and Scienceinfo:eu-repo/semantics/publishedVersio