The theoretical DFT study of electronic structure of thin Si/SiO2 quantum nanodots and nanowires

The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in cluster and PBC approaches using B3LYP/6-31G* and PW PP LDA approximations. The total density of states (TDOS) of the smallest quasispherical silicon quantum dot (Si85) corresponds well to the TDOS of the bulk silicon. The elongated silicon nanodots and 1D nanowires demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens the bandgap in the TDOS of the Si/SiO2 species. The top of the valence band and the bottom of conductivity band of the particles are formed by the silicon core derived states. The energy width of the bandgap is determined by the length of the Si/SiO2 clusters and demonstrates inverse dependence upon the size of the nanostructures. The theoretical data describes the size confinement effect in photoluminescence spectra of the silica embedded nanocrystalline silicon with high accuracy.Comment: 22 pages, 5 figures, 1 tabl

Prospects of Spin Catalysis on Spin-Polarized Graphene Heterostructures

Extreme points on potential energy surfaces of Ni adatom on free-standing graphene and top:fcc and hcp:fcc graphene/ Ni(111) heterostructures in different spin states were studied using periodic boundary conditions density functional theory approach. It was found that the spin states of the substrates strongly influence the energy of the Ni adatom extreme points on potential energy surface by decreasing (top:fcc heterostructure) or increasing (hcp:fcc heterostructure) the total energies of Z1, Z1 , and Z2 Ni adatom coordinations on graphene. This phenomenon offers unique possibilities to control the potential energy surfaces of transition metal adatoms and promote surface chemical reactions using induced spin polarization of graphene substrates

Content of Metals in Phragmites australis Trin. ex Steud and Potamogeton pectinatus L. from Water Bodies of Different Salinity

Металлы определяли в двух видах макрофитов – Phragmites australis Trin. ex Steud и Potamogeton pectinatus L., произрастающих в водоемах с разной соленостью, с помощью эмиссионного спектрометра с индуктивно-связанной плазмой. Анализ результатов методом главных компонент показал, что на валовое содержание металлов влияет вид макрофитов и условия окружающей среды, в частности химический состав воды. Оба вида макрофитов из пресноводного водохранилища Бугач отличались более высокими концентрациями железа, алюминия, никеля, ванадия и кобальта по сравнению с теми же видами макрофитов, собранными в солоноватоводных озерах. Однако для макрофитов из оз. Шира, отобранных в опресненной и солоноватоводной частях озера, расхождений в содержании данных металлов не выявлено. В ряде случаев пробы из одной точки, но собранные в разные годы имели существенные различия – это наблюдалось для растений тростника из солоноватоводной станции оз. Шира, и растений рдеста из оз. Шунет. Было установлено, что наиболее высокое валовое содержание большинства металлов характерно для P. pectinatusMetals were determined in two species of macrophytes Phragmites australis Trin. ex Steud and Potamogeton pectinatus L. grown in lakes of different salinity, using emission spectrometer with inductively coupled plasma. Principal component analysis revealed that the total metal content is influenced by species of macrophytes and environmental conditions (in particular water chemistry). Both species of macrophytes from freshwater reservoir Bugach were characterized by higher concentrations of Fe, Al, Ni, V and Co in comparison with the same species from brackish lakes. However, there were no significant differences in content of these metals between samples of macrophytes taken in desalinated and saltwater parts of Shira Lake. In some cases, metal content of samples collected in different years at the same place were significantly different. It was observed for plants of Ph. australis collected in brackish station of Shira Lake, and plants of P. pectinatus from Lake Shunet. It was found that the highest total content of most metals is typical for P. pectinatu

Elektroredukcija cefetameta na elektrodama od žive, platine i zlata

The electroreduction of cefetamet (CEF) using gold and platinum electrodes has been investigated in slightly alkaline medium (pH 8.40) where adsorption, previously observed at mercury electrode, was pronounced. This investigation was performed in order to determine whether the adsorption interferes with the reduction process even at solid electrodes and to compare with a mercury electrode.Redukcija cefetameta na elektrodama od zlata i platine je proučavana u slabo alkalnoj sredini (pH 8,40) gde je u prethodnim ispitivanjima na živinoj elektrodi u toku reakcije uočena adsorpcija antibiotika. Ovaj rad je posvećen ispitivanju uticaja adsorpcije na elektroredukciju cefetameta na čvrstim elektrodama i poređenju sa živom

EPIDEMIOLOGICAL, CLINICA.L AND VIROLOGICAL STUDIES ON INFLUENZA MORBIDITY RATES FOR ТНЕ PERIOD APRIL 1962 – МАY 1963 IN ТНЕ СIТУ OF VARNA

Тhe epidemic process of influenza acquires vaгious forms in its couгse: pandemics, epidemics аnd sporadic morbidity inbetween epidemics. Wе dispose of mоrе precise data оn its course in Bulgaria since 1952. Мorе scanty аrе the data which characteгize influenza epidemics in the city of Vагnа up to 1955 which is seen on Diagr. 1. From the latter it becomes evident that influenza morbidity rates in the city of Vагnа run parallel to morbidity rates in the whole country, being occasionally morе intensive - 1959, 1962. Тlie diаgrаm reveals high level for influenza morbldity rates fог the countгy and the city of Vаrnа in 1956 and аn epidemic peak in 1957, 1959 аnd 1962. Тhe epidemic peak in 1962 is due to аn influenza outbreak caused bу virus А2 which started at the end of January and continued till Магсh, the same уеаr.After the epidemics а period was established, characteгized bу а low level of influenza morbldity rates in the city of Varna. Stress should bе laid оn the fact that determination of actual levels of influenza morbidity rates inbetween epidemics is particularly difficult owing to the imperfect diagnosis and the diversity of clinical forms of influenza

Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time‑dependent density functional theory

Active hydromedusan and ctenophore Ca2+-regulated photoproteins form complexes consisting of apoprotein and strongly non-covalently bound 2-hydroperoxycoelenterazine (an oxygenated intermediate of coelenterazine). Whereas the absorption maximum of hydromedusan photoproteins is at 460–470 nm, ctenophore photoproteins absorb at 437 nm. Finding out a physical reason for this blue shift is the main objective of this work, and, to achieve it, the whole structure of the protein–substrate complex was optimized using a linear scaling quantum–mechanical method. Electronic excitations pertinent to the spectra of the 2-hydroperoxy adduct of coelenterazine were simulated with time-dependent density functional theory. The dihedral angle of 60° of the 6-(p-hydroxy)-phenyl group relative to the imidazopyrazinone core of 2-hydroperoxycoelenterazine molecule was found to be the key factor determining the absorption of ctenophore photoproteins at 437 nm. The residues relevant to binding of the substrate and its adopting the particular rotation were also identified

Stretched exponential relaxation in a diffusive lattice model

We studied the single dimer dynamics in a lattice diffusive model as a function of particle density in the high densification regime. The mean square displacement is found to be subdiffusive both in one and two dimensions. The spatial dependence of the self part of the van Hove correlation function displays as function of $r$ a single peak and signals a dramatic slow down of the system for high density. The self intermediate scattering function is fitted to the Kohlrausch-Williams-Watts law. The exponent $\beta$ extracted from the fits is density independent while the relaxation time $\tau$ follows a scaling law with an exponent 2.5.Comment: 5 pages, 3 figures, to be published in Phys. Rev.

A simple, low-cost conductive composite material for 3D printing of electronic sensors

3D printing technology can produce complex objects directly from computer aided digital designs. The technology has traditionally been used by large companies to produce fit and form concept prototypes (‘rapid prototyping’) before production. In recent years however there has been a move to adopt the technology as full-scale manufacturing solution. The advent of low-cost, desktop 3D printers such as the RepRap and Fab@Home has meant a wider user base are now able to have access to desktop manufacturing platforms enabling them to produce highly customised products for personal use and sale. This uptake in usage has been coupled with a demand for printing technology and materials able to print functional elements such as electronic sensors. Here we present formulation of a simple conductive thermoplastic composite we term ‘carbomorph’ and demonstrate how it can be used in an unmodified low-cost 3D printer to print electronic sensors able to sense mechanical flexing and capacitance changes. We show how this capability can be used to produce custom sensing devices and user interface devices along with printed objects with embedded sensing capability. This advance in low-cost 3D printing with offer a new paradigm in the 3D printing field with printed sensors and electronics embedded inside 3D printed objects in a single build process without requiring complex or expensive materials incorporating additives such as carbon nanotubes

TWO-PHASE DYNAMICS OF BONE MARROW MULTIPOTENT MESENCHYMAL STROMAL CELLS (MMSC) ACTION ON LIVER AT MODELING OF FIBROTIC HEPATITIS

Under the modeling of chronic fibrousing hepatitis in rats (n = 75) the dynamics of fibrolytic effect of bone mar- row MMSC was examined after one or two-time infusion of these cells at the early stage of liver fibrosis. By dynamic measuring of liver fibrotic area and the expression of activated stellate cell markers (desmin, α-SMA) and markers of cell apoptosis (caspase-3 and caspase-9) within 90 days two phases of the development of bone marrow MMSC fibrolytic effect were found. It is shown that the development of fibrolytic effect includes the primary phase of intensification of fibrosis, which is followed by the phase of enhanced fibrolytic process in the liver. It was determined that the two-phase dynamics of liver regeneration was more intensive after two-time infusion of bone marrow MMSC