Surface properties of the clean and Au/Pd covered Fe3_3O4_4(111): a DFT and DFT+UU study

The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the Fe$_3$O$_4$(111) surface. All terminations of the ferrimagnetic Fe$_3$O$_4$(111) surface exhibit very large (up to 90%) relaxations of the first four interlayer distances, decreasing with the oxide layer depth. Our calculations predict the iron terminated surface to be most stable in a wide range of the accessible values of the oxygen chemical potential. The adsorption of Au and Pd on two stable Fe- and O-terminated surfaces is studied. Our results show that Pd binds stronger than Au both to the Fe- and O-terminated surface. DFT+$U$ gives stronger bonding than DFT. The bonding of both adsorbates to the O-terminated magnetite surface is by 1.5-2.5 eV stronger than to the Fe-terminated surface

Metallographic and corrosion research of copper from archaeological sites

In this study, copper slabs - ingots, from both Gdańsk and Krakow were examined. Besides metallographic examinations, attention was focused on analyses of corrosion products. The following techniques were applied: scanning electron microscopy with fluorescent X-ray microanalysis and X-ray diffraction. The conducted investigations enabled determination of the causes of corrosion in the old copper slabs, due mainly to the mediaeval alloying techniques and copper processing technologies

Order-Disorder Phase Transitions in KNO2 , CsNO2, and TlNO2 crystals: A Molecular Dynamics Study

The order-disorder phase transitions of KNO2 , CsNO2, and TlNO2 have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO2 2 ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO2 and CsCl-like structure for Cs(Tl)NO2. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO2 and Cs(Tl)NO2 form quite different low-temperature phases

Molecular Dynamics Simulations of Phase Transition in AgNO3

Structural phase transition in AgNO3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO3 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO3 ions and displacements of the NO3 and Ag ions

The Rate and Molecular Spectrum of Spontaneous Mutations in Arabidopsis thaliana

To take complete advantage of information on within-species polymorphism and divergence from close relatives, one needs to know the rate and the molecular spectrum of spontaneous mutations. To this end, we have searched for de novo spontaneous mutations in the complete nuclear genomes of five Arabidopsis thaliana mutation accumulation lines that had been maintained by single-seed descent for 30 generations. We identified and validated 99 base substitutions and 17 small and large insertions and deletions. Our results imply a spontaneous mutation rate of 7 × 10−9 base substitutions per site per generation, the majority of which are G:C→A:T transitions. We explain this very biased spectrum of base substitution mutations as a result of two main processes: deamination of methylated cytosines and ultraviolet light–induced mutagenesis

The Presampler for the Forward and Rear Calorimeter in the ZEUS Detector

The ZEUS detector at HERA has been supplemented with a presampler detector in front of the forward and rear calorimeters. It consists of a segmented scintillator array read out with wavelength-shifting fibers. We discuss its desi gn, construction and performance. Test beam data obtained with a prototype presampler and the ZEUS prototype calorimeter demonstrate the main function of this detector, i.e. the correction for the energy lost by an electron interacting in inactive material in front of the calorimeter.Comment: 20 pages including 16 figure

Detection of allele-specific methylation through a generalized heterogeneous epigenome model

Motivations: High-throughput sequencing has made it possible to sequence DNA methylation of a whole genome at the single-base resolution. A sample, however, may contain a number of distinct methylation patterns. For instance, cells of different types and in different developmental stages may have different methylation patterns. Alleles may be differentially methylated, which may partially explain that the large portions of epigenomes from single cell types are partially methylated, and may have major effects on transcriptional output. Approaches relying on DNA sequence polymorphism to identify individual patterns from a mixture of heterogeneous epigenomes are insufficient as methylcytosines occur at a much higher density than SNPs

Biological properties of surface layers for ring of heart valve application

Oryginalna sztuczna komora wspomagania serca POLVAD opracowana w Polsce, została zastosowana dotychczas w leczeniu ponad 210 pacjentów. Najdłuższe wspomaganie serca za pomocą komory POLVAD trwało ponad rok. Dla protezy tej opracowywana jest innowacyjna zastawka dyskowa, z nisko profilowym pierścieniem wykonanym ze stopu tytanu. Dla zminimalizowania trombogenności pierścienia zastawki opracowano dyfuzyjne warstwy powierzchniowe: azotowaną typu TiN+Ti2N+αTi(N) i tlenoazotowaną typu TiO2+TiN+Ti2N+αTi(N), wytwarzane obróbką jarzeniową na potencjale plazmy. Trombogenność różnych kompozycji warstw została porównana w aspekcie aktywacji i adhezji płytek krwi do powierzchni biomateriału. Oceniono również wpływ metody sterylizacji biomateriału na intensywność adhezji trombocytów do jego powierzchni. Warstwy TiN oraz TiO2wykazały najniższą trombogenność, przy czym dla warstwy TiN korzystniejsza jest sterylizacja gazowa, podczas gdy dla warstwy TiO2- sterylizacja plazmowa.The original ventricular assist device POLVAD developed in Poland was used in over 210 patients so far. The longest POLVAD heart assistance excided one year. The innovative tilting disk valve with low profile ring made of titanium is developed for POLVAD. To minimize the valve ring thrombogenicity the diffusive surface layers were manufactured: nitriding TiN+Ti2N+αTi(N) and oxynitriding TiO2+TiN+Ti2N+αTi(N), in the glow discharge process on the plasma potential level. The thrombogenicity of different layers compositionwas compared regarding platelets activation and platelets adhesion to the material surface. The influence of material sterilization method on the platelets adhesion intensity was evaluated in addition. The nitriding TiN and oxynitriding TiO2layers have demonstrated the lowest thrombogenicity while the gas sterilization was the most profitable for nitriding layers – TiN and the plasma sterilization for oxynitriding layers – TiO2