Short range repulsive interatomic interactions in energetic processes in solids

The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of energetic collision cascades in solids. Pseudopotentials represent the weakest approximation, given their lack of explicit Pauli repulsion in the core-core interactions. The energy (distance) scale realistically accessible is studied by comparison with all-electron reference calculations in some binary systems. Reference calculations are performed with no approximations related to either core (frozen core, augmentation spheres) or basis set. This is important since the validity of such approximations, even in all-electron calculations, rely on the small core perturbation usual in low-energy studies. The expected importance of semicore states is quantified. We propose a scheme for improving the electronic screening given by pseudopotentials for very short distances. The results of this study are applied to the assessment and improvement of existing repulsive empirical potentials.Comment: 10 pages, 7 figure

Intrinsic point defects and volume swelling in ZrSiO4 under irradiation

The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were performed for a catalogue of intrinsic point defects, with different charge states and concentrations. The experimental evidence of a large anisotropic volume swelling in natural and artificially irradiated samples is used to select the subset of defects that give similar lattice swelling for the concentrations studied, namely interstitials of O and Si, and the anti-site Zr(Si), Calculated vibrational spectra for the interstitials show additional evidence for the presence of high concentrations of some of these defects in irradiated zircon.Comment: 9 pages, 7 (color) figure

One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators

We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically II-VI, III-V, and IV-IV two-dimensional honeycomb insulators. We show that these one-dimensional interfaces are polar, with a net density of excess charge that can be simply determined by using the ideal (integer) formal valence charges, regardless of the predominant covalent character of the bonding in these materials. We justify this finding on fundamental physical grounds by analyzing the topology of the formal polarization lattice in the parent bulk materials. First-principles calculations elucidate an electronic compensation mechanism not dissimilar to oxide interfaces, which is triggered by a Zener-like charge transfer between interfaces of opposite polarity. In particular, we predict the emergence of one-dimensional electron and hole gases, which in some cases are ferromagnetic half metallic. © 2013 American Physical Society

Desarrollo de un plan de negocios para una estética infantil a domicilio

En este trabajo se presenta un plan de negocios para una estética infantil a domicilio, se incluye un modelo Canvas en el que se define la propuesta de valor, las necesidades de los clientes, los socios clave y las actividades y recursos necesarios para su desarrollo. Se realizó también un plan de mercadotecnia con detalles sobre el precio, la publicidad y la promoción

Nonadiabatic wavepacket dynamics: k-space formulation

The time evolution of wavepackets in crystals in the presence of a homogeneous electric field is formulated in k-space in a numerically tractable form. The dynamics is governed by separate equations for the motion of the waveform in k-space and for the evolution of the underlying Bloch-like states. A one-dimensional tight-binding model is studied numerically, and both Bloch oscillations and Zener tunneling are observed. The long-lived Bloch oscillations of the wavepacket center under weak fields are accompanied by oscillations in its spatial spread. These are analyzed in terms of a k-space expression for the spread having contributions from both the quantum metric and the Berry connection of the Bloch states. We find that when sizeable spread oscillations do occur, they are mostly due to the latter term

RING-type E3 ligases: Master manipulators of E2 ubiquitin-conjugating enzymes and ubiquitination

AbstractRING finger domain and RING finger-like ubiquitin ligases (E3s), such as U-box proteins, constitute the vast majority of known E3s. RING-type E3s function together with ubiquitin-conjugating enzymes (E2s) to mediate ubiquitination and are implicated in numerous cellular processes. In part because of their importance in human physiology and disease, these proteins and their cellular functions represent an intense area of study. Here we review recent advances in RING-type E3 recognition of substrates, their cellular regulation, and their varied architecture. Additionally, recent structural insights into RING-type E3 function, with a focus on important interactions with E2s and ubiquitin, are reviewed. This article is part of a Special Issue entitled: Ubiquitin–Proteasome System. Guest Editors: Thomas Sommer and Dieter H. Wolf

Recent advances in the molten salt technology for the destruction of energetic materials

The DOE has thousands of pounds of energetic materials which result from dismantlement operations at the Pantex Plant. The authors have demonstrated the Molten Salt Destruction (MSD) Process for the treatment of explosives and explosive-containing wastes on a 1.5 kilogram of explosive per hour scale and are currently building a 5 kilogram per hour unit. MSD converts the organic constituents of the waste into non-hazardous substances such as carbon dioxide, nitrogen and water. Any inorganic constituents of the waste, such as binders and metallic particles, are retained in the molten salt. The destruction of energetic material waste is accomplished by introducing it, together with air, into a crucible containing a molten salt, in this case a eutectic mixture of Na, K, and Li carbonates. The following pure component DOE and DoD explosives have been destroyed in LLNL`s experimental unit at their High Explosives Applications Facility (HEAF): ammonium picrate, HMX, K-6, NQ, NTO, PETN, RDX, TATB, and TNT. In addition, the following formulations were also destroyed: Comp B, LX-10, LX-16, LX-17, PBX-9404, and XM46, a US Army liquid gun propellant. In this 1.5 kg/hr unit, the fractions of carbon converted to CO and of chemically bound nitrogen converted to NOx were found to be well below 1T. In addition to destroying explosive powders and molding powders the authors have also destroyed materials that are typical of real world wastes. These include shavings from machined pressed parts of plastic bonded explosives and sump waste containing both explosives and non-explosive debris. Based on the information obtained on the smaller unit, the authors have constructed a 5 kg/hr MSD unit, incorporating LLNL`s advanced chimney design. This unit is currently under shakedown tests and evaluation

The tumor suppressor TMEM127 is a Nedd4-family E3 ligase adaptor required by Salmonella SteD to ubiquitinate and degrade MHC class II molecules

The Salmonella enterica effector SteD depletes mature MHC class II (mMHCII) molecules from the surface of infected antigen-presenting cells through ubiquitination of the cytoplasmic tail of the mMHCII β chain. Here, through a genome-wide mutant screen of human antigen-presenting cells, we show that the NEDD4 family HECT E3 ubiquitin ligase WWP2 and a tumor-suppressing transmembrane protein of unknown biochemical function, TMEM127, are required for SteD-dependent ubiquitination of mMHCII. Although evidently not involved in normal regulation of mMHCII, TMEM127 was essential for SteD to suppress both mMHCII antigen presentation in mouse dendritic cells and MHCII-dependent CD4+ T cell activation. We found that TMEM127 contains a canonical PPxY motif, which was required for binding to WWP2. SteD bound to TMEM127 and enabled TMEM127 to interact with and induce ubiquitination of mature MHCII. Furthermore, SteD also underwent TMEM127- and WWP2-dependent ubiquitination, which both contributed to its degradation and augmented its activity on mMHCII

Ubiquitin transfer by a RING E3 ligase occurs from a closed E2~ubiquitin conformation

Funding: Investigator Award from the Wellcome Trust (098391/Z/12/Z) and (217196/Z/19/Z) and a Programme grant from Cancer Research UK (C434/A21747) to R.T.H.; J.C.P. thanks the University of St Andrews for financial support.Based on extensive structural analysis it was proposed that RING E3 ligases prime the E2~ubiquitin conjugate (E2~Ub) for catalysis by locking it into a closed conformation, where ubiquitin is folded back onto the E2 exposing the restrained thioester bond to attack by substrate nucleophile. However the proposal that the RING dependent closed conformation of E2~Ub represents the active form that mediates ubiquitin transfer has yet to be experimentally tested. To test this hypothesis we use single molecule Förster Resonance Energy Transfer (smFRET) to measure the conformation of a FRET labelled E2~Ub conjugate, which distinguishes between closed and alternative conformations. We describe a real-time FRET assay with a thioester linked E2~Ub conjugate to monitor single ubiquitination events and demonstrate that ubiquitin is transferred to substrate from the closed conformation. These findings are likely to be relevant to all RING E3 catalysed reactions ligating ubiquitin and other ubiquitin-like proteins (Ubls) to substrates.Publisher PDFPeer reviewe