British Library Electronic Table of Contents (United Kingdom)

Methylation of the DNA bases in the Watson-Crick GC and AT base pairs by the methyldiazonium ion was investigated employing density functional and second order Moller-Plesset (MP2) perturbation theories. Methylation at the N3, N7 and O6 sites of guanine, N1, N3 and N7 sites of adenine, O2 and N3 sites of cytosine and the O2 and O4 sites of thymine were considered. The computed reactivities for methylation follow the order N7(guanine)>N3(adenine)>O6(guanine) which is in agreement with experiment. The base pairing in DNA is found to play a significant role with regard to reactivities of the different sites.

CERN Document Server

Superfluidity in fermionic systems originates from pairing of fermions, and Bose condensation of these so-called Cooper pairs. The Cooper pairs are usually made of fermions of different species; for example in superconductors they are pairs of electrons with opposite spins. Thus the most favorable situation for pairing and superfluidity is when the two species of fermions that form pairs have the same density. This paper studies the possible superfluid states when the two pairing species have different densities, and show that the resultant states have remarkable similarities to the phases of liquid crystals. This enables us to provide a unified description of the possible pairing phases, and understand the phase transitions among them.

International Nuclear Information System (INIS)

The frequency dependence of the tunneling spectrum #alpha#"2F (#omega#) is analyzed in terms of electron pairing induced by exchange of acoustic plasmons in addition to the usual phonon-exchange mechanism. Analytic expressions are obtained for the electron self-energy, the tunneling function #alpha#"2F, and the electron pairing coupling lambda which determines the superconducting properties. The resulting theory is applied to recent tunneling data of Nb_3Sn in order to examine the anomalous discrepancies with the phonon density of states found by neutron scattering experiments. The results demonstrate how the high-temperature (T/sub c/ approx. 20 "0K) superconducting properties of A-15 compounds are enhanced by acoustic-plasmon contributions, and thus they reconcile these high transition temperatures with the relatively small values of the phonon part of lambda estimated from several independent ...

Science.gov (United States)

of increasing numbers of vortices as a function of the thickness. Vortices are these whirlpool shaped structures. They are interesting because they come paired with...

CERN Document Server

Peculiar velocities induce apparent line of sight displacements of galaxies in redshift space, distorting the pattern of clustering in the radial versus transverse directions. On large scales, the amplitude of the distortion yields a measure of the dimensionless linear growth rate \\ff of fluctuations, which is related to the cosmological density \\Omega and the linear bias factor b in linearly biassed standard cosmology by \\ff \\approx \\Omega^{0.6} /b. To make the maximum statistical use of the data in a wide angle redshift survey, and for the greatest accuracy, the spherical character of the distortion needs to be treated properly, rather than in the simpler plane parallel approximation. In the linear regime, the redshift space correlation function is described by a spherical distortion operator acting on the true correlation function. It is pointed out here that there exists an operator, which is essentially the ...

Energy Technology Data Exchange (ETDEWEB)

We present high-quality X-ray scattering experiments on pure water taken over a temperature range of 2 to 77 C using a synchrotron beam line at the advanced light source (ALS) at Lawrence Berkeley National Laboratory. The ALS X-ray scattering intensities are qualitatively different in trend of maximum intensity over this temperature range compared to older X-ray experiments. While the common procedure is to report both the intensity curve and radial distribution function(s), the proper extraction of the real-space pair correlation functions from the experimental scattering is very difficult due to uncertainty introduced in the experimental corrections, the proper weighting of OO, OH, and HH contributions, and numerical problems of Fourier transforming truncated data in Q-space. Instead, we consider the direct calculation of X-ray scattering spectra using electron densities derived from ...

CERN Document Server

The 12 GeV upgrade at Jefferson Lab has identified two new large spectrometers as Physics detectors for the project. The first is a 7.5 Gev/c 35 m-sr. spectrometer that requires a pair of identical Combined Function Superconducting Magnets (CFSM) that can simultaneously produce 1.5 T dipole fields and 4.5 T/m quadrupole fields inside a warm bore of 120cm. The second is an 11 GeV/c 2 m-sr. spectrometer that requires a CFSM that simultaneously produces a dipole field of 4.0 T and a quadruple field of 3.0 T/m in a 60 cm warm bore. Magnetic designs using TOSCA 3D have been performed to realize the magnetic requirements, provide 3d fields for optics analysis and produce field and force information for the engineering feasibility of the magnets. A two-sector cos( theta )/cos(2 theta ) design with a low nominal current density, warm bore and warm iron design has been selected and analyzed. These low current ...

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Organic/metal interface properties are of high interest for the application of molecular (sub)monolayers to modify surface properties. They are applied for, e.g., molecular electronics, chemical sensing, or the tuning of injection barriers in organic electronic devices. We present a joint theoretical and experimental study of F{sub 4}TCNQ adsorbed on Cu(111). The electronic and structural properties were determined by ultraviolet photoelectron spectroscopy (UPS) and X-ray standing wave (XSW) measurements. To better understand the complex process of binding, we modelled the system using density-functional theory. We find forward-donation from the lone pairs of the molecule into metallic states and back-donation from the metal into the LUMO of the molecule. The data on Cu(111) are compared to F4TCNQ on Au(111) and Ag(111) as well as to investigations of pyrenetetraone on various coinage metals.

International Nuclear Information System (INIS)

We have studied the structure of both propanol isomers in their glassy and crystalline states by neutron diffraction. The glass-transition temperatures of 1- and 2-propanol are about 98 and 115 K, respectively and, surprisingly, even larger differences are observed for the melting temperatures of the stable crystals, which are 148 and 185 K, respectively. Their supercooled liquid phases show rather different relaxation spectra, 1-propanol manifesting strong deviations from Debye behavior, whereas 2-propanol shows a far weaker effect. We discuss the spectra obtained for the static structure factor and the static pair correlation function D(r). There is a noticeable difference in the position of the first sharp diffraction peak, which clearly indicates a density change, well correlated with the period of the intermolecular oscillations shown by D(r). (orig.)

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Pairing correlations in multi-quasiparticle states in deformed nuclei are expected to be reduced because of blocking. New intrinsic states and their associated rotational bands have been identified allowing comparisons to be made as a function of seniority and between nuclei. The possible effects of the reduced pairing on the collective rotation, and its manifestation in terms of alignment, are discussed. 13 refs., 2 figs.

International Nuclear Information System (INIS)

Based on the Weinberg-Salam theory, the competition of the Neutrino Energy Loss (NEL) rates due to the pair, photo- and plasma process are canvassed. The ratio factor C1, C2 and C3 which correspond the different contributions of the pair, photo- and plasma neutrino process to those of the total NEL rates are accurately taken into account. The ratio factors are very sensitive to the temperature and density. The ratio factor C2 always is lower than the ratio factor C1 and C3. The pair NEL process is the dominant contribution before the crossed point O(C1=C3=0.45) and the plasma NEL process will be the main dominant contribution after the crossed point O. With increasing temperature, the crossed point O will move to the direction of higher density. (authors)

International Nuclear Information System (INIS)

The present work is to study effects of neutron irradiation on the structure of amorphous Pb_8_0 Si_2_0 and Pd_7_7_._5 Cu_6 Si_1_6_._5 alloys by using X-ray diffraction techniques. differential scanning calorimertry (DSC) and internal friction measurements. The irradiation will produce obvious changes in the pair correlation function g(r) and radial distribution function RDF (r). The increase of crystallization temperature (Tx) and enthalpy of two specimens were found by DSC measurements after irradiation. The results of internal friction measurement show that the internal friction of the irradiated Pd_8_0Si_2_0 alloy is higher than that of the unirradiated in the temperature range of Tdensity fluctuation defects (p) and shear stress fluctuation defects (#iota#).

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Transient enhanced diffusion (TED) of boron in silica after low energy boron implantation and annealing was investigated using boron-doping superlattices (DSLs) grown by low temperature molecular beam epitaxy. Boron ions were implanted at 5, 10, 20, and 40 keV at a constant dose of 2{times}10{sup 14}/cm{sup 2}. Subsequent annealing was performed at 750{degree}C for times of 3 min, 15 min, and 2 h in a nitrogen ambient. The broadening of the boron spikes was measured by secondary ion mass spectroscopy and simulated. Boron diffusivity enhancement was quantified as a function of implant energy. Transmission electron microscopy results show that {l_angle}311{r_angle} defects are only seen for implant energies {ge}10 keV at this dose and that the density increases with energy. DSL studies indicate the point defect concentration in the background decays much slower when {l_angle}311{r_angle} defects are present. These results imply there are at least ...

International Nuclear Information System (INIS)

We investigate the effects of single-particle structure and pairing on the equilibration of positive and negative-parity level densities for the even-even nuclei "5"8","6"2","6"6Fe and "5"8Ni and the odd-A nuclei "5"9Ni and "6"5Fe. Calculations are performed using the shell model Monte Carlo method in the complete fp-gds shell-model space using a pairing+quadrupole type residual interaction. We find for the even-even nuclei that the positive-parity states dominate at low excitation energies due to strong pairing correlations. At excitation energies at which pairs are broken, single-particle structure of these nuclei is seen to play the decisive role for the energy dependence of the ratio of negative-to-positive parity level densities. We also find that equilibration energies are noticeably lower for the odd-A nuclei "5"9Ni and "6"5Fe than for the neighboring ...

CERN Document Server

An analysis of the cross section for hadronic production of gluino-squark pairs close to threshold is presented. Within the framework of non-relativistic QCD a significant enhancement compared to fixed order perturbation theory is observed which originates from the characteristic remnants of the gluino-squark resonances below the nominal pair threshold. The analysis includes all colour configurations of S-wave gluino-squark pairs, i.e. triplet, sextet and 15 representation. Matching coefficients at leading order are separately evaluated for all colour configurations. The dominant QCD corrections, arising from initial- and final-state radiation are included. The non-relativistic dynamics of the gluino pair is solved by calculating the Green's function in Next-to-Leading Order (NLO). The results are applied to benchmark scenarios, based on Snowmass Points and Slopes (SPS). As a ...

International Nuclear Information System (INIS)

Results of self-consistent local-spin-density-functional calculations are reported for the first time for the Ni(110) surface, represented by one-, three-, and five-layer slabs. Calculations for one- and five-layer slabs of Ni(100) are also reported. The behavior of the surface magnetization with varying slab thickness elucidates the nature and origin of the surface magnetic moment. We predict a 13% enhancement of the Ni(110) surface magnetic moment compared to the bulk value. For the Ni(100) surface, we find a smaller surface enhancement about 7%, compared to bulk, which agrees with the results of Jepsen et al. The enhancement of surface magnetic moments on Ni(100) and Ni(110) surfaces is attributed to s-d dehybridization at the surface and to the presence of electrostatic shifts required to maintain layer-by-layer charge neutrality. We find that the total d-electron charge is the same in each layer, which contradicts the sp-to-d charge transfer found by Tersoff ...

UK PubMed Central (United Kingdom)

BackgroundGene duplication is the primary force of new gene evolution. Deciphering whether a pair of duplicated genes has evolved divergent functions is often challenging. The zebrafish...Full Text Available

International Nuclear Information System (INIS)

The total and differential atomic pair-correlation functions of an icosahedral (quasicrystalline) solid were determined for the first time, directly by the differential anomalous-x-ray-scattering technique using synchrotron radiation. The observed atomic distances involving uranium atoms in icosahedral Pd/sub 58.8/U/sub 20.6/Si/sub 20.6/ suggest the presence of a quasicrystalline sublattice with vertex decoration. The pair distribution functions in the icosahedral and amorphous phases are similar up to the second-nearest neighbors, or up to 6 A-circle.

Energy Technology Data Exchange (ETDEWEB)

A G-matrix, derived from a meson-exchange potential in nuclear matter, is applied to finite, semi-magic nuclei. For the open shell the broken-pair model, which can accommodate many single-particle levels, is used. The excitations of the closed shell are treated as particle-hole states. Energy spectra and electromagnetic transition densities are calculated for /sup 88/Sr and /sup 58/Ni. The energies of the non-collective states are well described. Pairing correlations in the ground state have almost the correct strength in a multishell model space. To improve the energies of the collective 2/sup +/ and 3/sup -/ states the inclusion of core-polarisation effects in the force is required. Transition charge densities for collective states become strongly surface-peaked by core-polarisation effects, as is observed in experiments. The effects of pairing correlations and core polarisation ...

Science.gov (United States)

... Although other authors had made cross-spectral density measurements, Corcos pointed to the importance of this function as indicative of the true ...

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Not Available

International Nuclear Information System (INIS)

We calculate parity-dependent level densities for the even-even isotopes "5"8","6"2","6"6Fe and "5"8Ni and the odd-A nuclei "5"9Ni and "6"5Fe using the shell model Monte Carlo method. We perform these calculations in the complete fp-gds shell-model space using a pairing+quadrupole residual interaction. We find that, due to pairing of identical nucleons, the low-energy spectrum is dominated by positive parity states. Although these pairs break at around the same excitation energy in all nuclei, the energy dependence of the ratio of negative-to-positive parity level densities depends strongly on the particular nucleus of interest. We find equilibration of both parities at noticeably lower excitation energies for the odd-A nuclei "5"9Ni and "6"5Fe than for the neighboring even-even nuclei "5"8Ni and "6"6Fe.

International Nuclear Information System (INIS)

Proton and neutron transfer populating low-lying states have been studied in the system "1"4"4Sm+"8"8Sr at an energy below the Coulomb barrier. The experimental cross sections for the single proton transfer are well reproduced by DWBA-calculations using spectroscopic information from light ion reactions. The two-proton transfer appears enhanced relative to the uncorrelated sequential transfer of single protons. The same holds for the transfer of proton pairs, the enhancement is kept for the second pair. This is interpreted as a supercurrent between two superfluid nuclear proton-pair wave functions: More mass and charge is transported per time unit in pairs than by single nucleons. Neutron transfer is observed with large cross sections and is found to contribute to the energy loss observed in the transfer reactions. For mixed proton-neutron transfers the sequential nature of the ...

Science.gov (United States)

Hybrid density functionals, which replace a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of ?-Pu. The fractions of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. For pure PBE and hybrid functionals with HF exchanges amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5f electrons tend to exhibit slight delocalization or itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the ...

International Nuclear Information System (INIS)

Radial distribution functions of liquid sodium and caesium at 100"0C have been calculated by the method of molecular dynamics with interionic pair potentials derived from Heine-Abarenkov-Shaw type model potential. The results were found to be in good agreement with recent experimental data. (Auth.).

CERN Document Server

In this Ph.D. thesis a model for graphene in presence of quantized electromagnetic interactions is introduced. The zero and low temperature properties of the model are studied using rigorous renormalization group methods and lattice Ward identities. In particular, it is shown that, at all orders in renormalized perturbation theory, the Schwinger functions and the response functions decay with interaction dependent anomalous exponents. Regarding the 2-point Schwinger function, the wave function renormalization diverges in the infrared limit, while the effective Fermi velocity flows to the speed of light. Concerning the response functions, those associated to a Kekul\\'e distortion of the honeycomb lattice and to a charge density wave instability are enhanced by the electromagnetic electron-electron interactions (their scaling in real space is depressed), while ...

British Library Electronic Table of Contents (United Kingdom)

Transdifferentiation of an individual's own cells into functional differentiated cells to replace an organ's lost function would be a personalized approach to therapeutics. In this two part series, we will describe the progress toward establishing functional transdifferentiated adrenal cortical cells. In this article (Part 2), we describe the disorders of the adrenal cortex, therefore establishing why there is the need for personalized cell-based therapy for individuals with these disorders. We then present our pilot studies of cell transdifferentiation toward an adrenal cortical fate using genes described in the first article of this pair (Part 1).

Science.gov (United States)

Porcine pancreatic lipase immobilized on celite particles has been employed as a catalyst for the esterification of dodecanol and decanoic acid in a predominantly organic system. Solvent influence on the equilibrium position and on the catalyst activity has been studied using 20 solvents, including aliphatic and aromatic hydrocarbons, ethers, ketones, nitro- and halogenated hydrocarbons, and esters. The equilibrium constant for esterification correlates well with the solubility of water in the organic solvent, which in turn shows a good relationship with a function of Guttman's donor number and the electron pair acceptance index number of the solvent. This may be rationalized in terms of the requirements for solvation of water and of the reactants. The catalyst activity, measured as the initial rate of the esterification reaction, is best correlated as a function of both n-octanol-water partition coefficient (log P) and ...

UK PubMed Central (United Kingdom)

The extent (density and diameter) of the native (preexisting) collateral circulation in healthy tissues and the capacity of collaterals to enlarge/remodel in obstructive arterial disease are important...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Diagnostic capability of Fuji Computed Radiography (FCR) of the chest was compared to the conventional radiography (CoR) using regular film-screen system. FCR utilizers imaging plates of scanning laser stimulated luminescence. Visibility of 14 structures of the chest radiography was evaluated by 3 radiologists in 100 pairs of FCR and CoR which were taken at the same time with the same exposure factors. FCR was superior to CoR especially in observation of the mediastinum and areas behind the heart and diaphragm. The minor fissure was better seen on CoR. Superiority of FCR to CoR was thought to be mainly due to the processed image of FCR, and the so-called normal image of FCR had little diagnostic advantage. Simulated abnormal densities: nodular, alveolar, and interstitial densities with a chest phantom, were made, and detectability of alteration of these densities on FCR and CoR was evaluated by 19 ...

Energy Technology Data Exchange (ETDEWEB)

The electron momentum density is measured applying positron annihilation and Compton spectroscopy in order to get information about electron wave functions. Compton spectroscopic measurements of Pd-Ag and Cu-Zn alloy systems are carried out taking into account crystal structure, mixability, and order state. Three-dimensional momentum densities of silicon are determined in order to get better information about its electronic structure. The momentum density and the spin density of ferromagnetic nickel are investigated using angular correlation curves.

Energy Technology Data Exchange (ETDEWEB)

The universal depression of the superconducting transition temperature T/sub c/ in disordered A-15 compounds is examined. It is found that their anomalous behavior can be explained by a simple model for the density of states, which is enhanced by disorder in some cases. The dramatic drop in T/sub c/ in constant density-of-states A-15 compounds like Nb/sub 3/Ge or Nb/sub 3/Al at a critical value of the resistivity can be attributed to overdamping of acoustic plasmons, which decreases the electron pairing interaction despite relatively small changes in the density of states. Agreement for T/sub c/ and susceptibility chi with previous calculations is found of the position of the Fermi energy is near a peak. Possible experiments are proposed to check the above models.

British Library Electronic Table of Contents (United Kingdom)

Thinning and burning forests established on revegetated mine pits in jarrah (Eucalyptus marginata) forests of south-west Australia is being considered as a management option to accelerate succession in sites with excessive tree densities. To assess the impact of thinning and burning on reptiles and small mammals, we installed trapping grids in eight thinned and burned sites, each paired with untreated controls. Of the eight pairs, four were in rehabilitated sites (planted with nonlocal species) and four were in restored sites (seeded with local species). Thinning and burning had no significant impact on the small mammal community, although Cercatetus concinnus was more abundant in rehabilitated sites. In contrast, thinning and burning significantly increased reptile abundance and species r...

CERN Document Server

I report on a lattice computation of the energy of a system of two light quarks and two static antiquarks as a function of the separation of the static antiquarks. In terms of hadrons such a system corresponds to a pair of B mesons and its energy to the hadronic potential. I present selected results for different isospin, spin and parity combinations of the individual B mesons mainly focusing on those channels relevant to determine, whether two B mesons may form a bound tetraquark state.

International Nuclear Information System (INIS)

A length of metal sheathed metal oxide cable is perforated to permit liquid access to the insulation about a pair of conductors spaced close to one another. Changes in resistance across the conductors will be a function of liquid level, since the wetted insulation will have greater electrical conductivity than that of the dry insulation above the liquid elevation.

Science.gov (United States)

In this paper the thermal equilibrium number of solitons in DNA as a function of absolute temperature and the number of base pairs is calculated. These calculations are effected by modeling DNA as a Toda lattice with parameters chosen to match experimentally measured properties of DNA. It is found that a significant number of solitons is generated at physiological temperature. 23 refs., 2 figs.

Wastenet

...Correction Discussion Editorial Letter Opinion Review Short Note Technical Note Special Issue all A Systematic Development Method for Rational Drug Design Advances in Molecular Electronic Structure Calculations Algorithms and Molecular Sciences Antimicrobial Agents Application of Density Functional Theory Applications of Density Functional Theory Applications of Molecular Dynamics Atoms in Molecules ...

CERN Document Server

We analyse how the structure of the inner curst is influenced by the pairing correlations. The inner-crust matter, formed by nuclear clusters immersed in a superfluid neutron gas and ultra-relativistic electrons, is treated in the Wigner-Seitz approximation. The properties of the Wigner-Seitz cells, i.e., their neutron to proton ratio and their radius at a given baryonic density, are obtained from the energy minimization at beta equilibrium. To obtain the binding energy of baryonic matter we perform Skyrme-HFB calculations with zero-range density-dependent pairing forces of various intensities. We find that the Wigner-Seitz cells have much smaller numbers of protons compared to previous calculations. For the dense cells the binding energy of the configurations with small proton numbers do not converge to a well-defined minimum value which precludes the determination of their structure. We show that for ...

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Using a series of polycations synthesized by atom transfer radical polymerization (ATRP), we investigate the effects of the polymer charge density and hydrophobicity on salt-induced interdiffusion of polymer layers within polyelectrolyte multilayer (PEM) films. Polycations with two distinct hydrophobicities and various quaternization degrees (QPDMA and QPDEA) were derived from parent polymers of matched molecular weights poly(2-(dimethylamino)ethyl methacrylate) (PDMA) and poly(2-(diethylamino)ethyl methacrylate) (PDEA) by quaternization with either methyl or ethyl sulfate. Multilayers of these polycations with polystyrene sulfonate (PSS) were assembled in low-salt conditions, and annealed in NaCl solutions to induce layer intermixing. As revealed by neutron reflectometry (NR), polycations with lower charge density resulted in a faster decay of film structure with distance from the substrate. Interestingly, when comparing polymer mobility in ...

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The thermal modeling of electrochemical batteries is today an integral part of the design and validation operations of new products. The Li-ion pair allows to increase the power density of batteries but leads to higher heat fluxes during charging-output cycles. Thus, the thermal control has become more crucial and requires the use of modeling. SAFT and TSR companies are involved in this approach and use the ESACAP software. This paper presents this software which uses a nodal method for the modeling of the coupled thermal and electrical processes that take place inside elementary cells and batteries. (J.S.)

Science.gov (United States)

Magnolia bark and ginger rhizome is a drug pair in many prescriptions for treatment of mental disorders in traditional Chinese medicine (TCM). However, compatibility and synergism mechanism of two herbs on antidepressant actions have not been reported. The aim of this study was to approach the rationale of the drug pair in TCM. We evaluated antidepressant-like effects of mixture of honokiol and magnolol (HMM), polysaccharides (PMB) from magnolia bark, essential oil (OGR) and polysaccharides (PGR) from ginger rhizome alone, and the possibility of synergistic interactions in their combinations in the mouse forced swimming test (FST) and tail suspension test (TST). Serotonin (5-HT) and noradrenaline (NE) levels in prefrontal cortex, hippocampus and striatum were also examined. 30 mg/kg HMM decreased immobility in the FST and TST in mice after one- and two-week treatment. OGR (19.5 or 39 mg/kg) alone was ineffective. The combination of an ...

Energy Technology Data Exchange (ETDEWEB)

Molecular dynamics simulations have been carried out of the radial distribution function of the hard sphere fluid for a range of densities in the equilibrium fluid and just into the metastable region. The first derivative of the hard-sphere radial distribution function at contact was computed and its density dependence fitted to a simple analytic form. Comparisons were made with semi-empirical formulae from the literature, and of these the formula proposed by Tao et al (1992 Phys. Rev. A 46 8007) was found to be in best agreement with the simulation data, although it slightly underestimates the derivative at the higher packing fractions in excess of about 0.45. Close to contact, within a few per cent of the particle diameter, the radial distribution function can be represented well by a second order polynomial. An exponential function, which has some useful ...

British Library Electronic Table of Contents (United Kingdom)

Density functional theory calculations were performed to study the effects of different substituents and bridge groups on the heats of formation (HOFs), thermal stability, and detonation properties for a series of diiminotetrazole derivatives. The isodesmic reaction method was employed to calculate the HOFs of the derivatives using total energies obtained from electronic structure calculations. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the diiminotetrazole derivatives. The detonation velocities and pressures were evaluated by using the semiempirical Kamlet-Jacobs equations, based on the theoretical densities and HOFs. These results provide basic information for the molecular design of novel high-energy density...

International Nuclear Information System (INIS)

The noncrystalline compounds MoS_3, WS_3 and MoSe_3 were studied by X-ray diffraction. From the diffuse intensities radial distribution functions were computed and interpreted in terms of pair distribution functions. The substances are built up by microcrystallites which contain three metal atoms and are bridged statistically to each another. The shortest metal chalcogen distances d(MoS) approximately d(WS) = 2.40 +- 0.05 A and d(MoSe) = 2.50 +- 0.05 A are significantly longer than in MS- or MSe compounds with a d"0 configuration of the metal respectively and metal-metal distances within the microcrystallites are less than 3 A. (author).

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The validity is given to the newly proposed two weighting {delta}f scheme (Wang et al., Research Report of National Institute for Fusion Science NIFS-588, 1999) for collisional or neoclassical transport calculations, which can solve the drift kinetic equation taking account of effects of steep plasma gradients, large radial electric field, finite banana width, and the non-standard orbit topology near the axis. The marker density functions in weight equations are successively solved by using the idea of {delta}f method and a hierarchy of equations for weight and marker density functions is obtained. These hierarchy equations are solved by choosing an appropriate source function for each marker density. Thus the validity of the two weighting {delta}f scheme is mathematically proved. (author)

International Nuclear Information System (INIS)

Two avowable quantum communication schemes are proposed. One is an avowable teleportation protocol based on the quantum cryptography. In this protocol one teleports a set of one-particle states based on the availability of an honest arbitrator, the keys and the Einstein-Podolsky-Rosen pairs shared by the communication parties and the arbitrator. The key point is that the fact of the teleportation can neither be disavowed by the sender nor be denied by the receiver. Another is an avowable quantum secure direct communication scheme. A one-way Hash function chosen by the communication parties helps the receiver to validate the truth of the information and to avoid disavowing for the sender.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?(r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of ...

UK PubMed Central (United Kingdom)

Nucleic acids are molecules of choice for both established and emerging nanoscale technologies. These technologies benefit from large functional densities of ‘DNA processing elements’...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Differential cross sections for 201.5 MeV proton scattering form /sup 88/Sr were measured. From the analysis of the elastic data, no unique optical-model potential could be obtained, but the radial moments are well determined. In a macroscopic analysis of the collective states it turns out that if the optical potential and transition potential are chosen consistently, unambiguous potential deformation lengths can be obtained even though the optical potential is not unique. Taking into account the range and density dependence of the underlying effective interaction reliable neutron deformation lengths can be obtained. For inelastic transitions of various character microscopic distorted-wave calculations with a density-dependent interaction based on the Paris potential were performed. The nuclear structure was taken from one broken-pair calculations in a large model space, calibrated by (e,e') data. In general a good ...

Energy Technology Data Exchange (ETDEWEB)

The /sup 252/Cf-source-driven neutron noise analysis method for obtaining the subcriticality of an assembly of fissile material from cross-power spectral densities (CPSDs) was developed to avoid some difficulties inherent in other measurement methods. This method requires measurement of frequency-dependent CPSD between a pair of detectors in or near the fissile assembly and CPSDs between these detectors and a source of correlated neutron noise from an ionization chamber containing /sup 252/Cf, also in or near the fissile assembly. Also, the auto-power spectral density of the source is required. The ratio of spectral densities is then formed and is related to the subcriticality. To date various measurements have been performed which demonstrate the usefulness of the method including measurements with single uranium metal cylinders. The experiments described here, which used coupled uranium (93.15 wt % ...

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Yeast artificial chromosome (YAC) libraries have been difficult to construct with average insert sizes >400 kilobase pairs when DNA is size-fractionated in low-melting-point agarose. By using yeast chromosomes in mock cloning experiments, the authors found that polyamines should be present whenever agarose containing high molecular weight DNA is melted to protect DNA from degradation. By incorporating polyamines during the cloning procedure, they constructed YAC libraries from mouse and human DNA with average insert sizes of 700 and 620 kilobase pairs, respectively. Several genome equivalents of these YAC libraries were replicated onto the surface of many duplicate agar plates using a 40,000 multipin transfer device. High-density filter replicas were screened by hybridization, and 70 mouse YAC clones from 31 loci and 132 human YAC clones from 49 loci were isolated.

CERN Document Server

This paper studies networks where all nodes are distributed on a unit square $A\\triangleq[(-1/2,1/2)^{2}$ following a Poisson distribution with known density $\\rho$ and a pair of nodes separated by an Euclidean distance $x$ are directly connected with probability $g(\\frac{x}{r_{\\rho}})$, independent of the event that any other pair of nodes are directly connected. Here $g:[0,\\infty)\\rightarrow[0,1]$ satisfies the conditions of rotational invariance, non-increasing monotonicity, integral boundedness and $g(x)=o(\\frac{1}{x^{2}\\log^{2}x})$; further, $r_{\\rho}=\\sqrt{\\frac{\\log\\rho+b}{C\\rho}}$ where $C=\\int_{\\Re^{2}}g(\\Vert \\boldsymbol{x}\\Vert)d\\boldsymbol{x}$ and $b$ is a constant. Denote the above network by\\textmd{}$\\mathcal{G}(\\mathcal{X}_{\\rho},g_{r_{\\rho}},A)$. We show that as $\\rho\\rightarrow\\infty$, asymptotically almost surely a) there is no component in ...

International Nuclear Information System (INIS)

The self-consistent relativistic linearized-augmented-plane-wave method is applied to local-density calculation of electronic structure of TmS. It is found that thulium monosulphide is a compound with a trivalent state of thulium. The influence of spin-orbital interaction is shown for different symmetry states of electrons. Calculated densities of states are used for the estimation of the electron-phonon coupling constant. And in conclusion it is shown that TmS is a high temperature Kondo-like system. (author).

CERN Document Server

Let ${\\mathcal F}_\\lambda(\\mathbb{S}^n)$ be the space of tensor densities on $\\mathbb{S}^n$ of degree $\\lambda$. We consider this space as an induced module of the nonunitary spherical series of the group $\\mathrm{SO}_0(n+1,1)$ and classify $(\\mathrm{so}(n+1,1),\\mathrm{SO}(n+1))$-sim$unitary submodules of ${\\mathcal F}_\\lambda(\\mathbb{S}^n)$ as a function of $\\lambda$.

CERN Document Server

Generalized functions

Science.gov (United States)

Hydrogen molecule adsorption on the (0001) surface of double hexagonal closed packed americium has been studied in detail within the framework of density functional theory. Weak molecular hydrogen adsorptions were observed. The most stable configuration corresponded to a Hor2 approach molecular adsorption at the one-fold top site where the molecule's approach is perpendicular to a lattice vector. Adsorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the hydrogen molecule will be discussed. Reaction barrier for the dissociation of hydrogen molecule will be presented. The implications of adsorption on Am 5f electron localization-delocalization ...

Energy Technology Data Exchange (ETDEWEB)

We have measured the oxygen positions in LaNiO{sub 3} films to elucidate the coupling between epitaxial strain and oxygen octahedral rotations. The oxygen positions are determined by comparing the measured and calculated intensities of half-order Bragg peaks, arising from the octahedral rotations. Combining ab initio density-functional calculations with these experimental results, we show how strain systematically modifies both bond angles and lengths in this functional perovskite oxide.

International Nuclear Information System (INIS)

The energy deposited by the passage of a single, energetic, heavy-ion through a semiconductor produces dense electron-hole (eh) pair concentrations near the ion trajectory. The size, shape, and charge density of an ion track represent critical parameters for many models of single event phenomena. The authors describe the design and uses of possible semiconductor test structures for measuring the initial radial distribution of charge and subsequent charge transport in a high energy, heavy-ion track. Numerical simulations show how the test structure can resolve different radial distributions of charge within an ion track. The test structure simulations also show the importance of accurately representing ion track structure in single event effects simulations.

Energy Technology Data Exchange (ETDEWEB)

A new method of determining the nuclear level density is presented. This method is based on the statistical analysis of the partial width fluctuations appearing in an excitation function of the radiative proton capture. The method was applied in the case of the /sup 88/Sr(p,..gamma..sub(..omega..))/sup 89/Y and /sup 89/Y(p,..gamma..sub(..omega..))/sup 90/Zr reactions. The density of levels with spin I/sup -/ in /sup 90/Zr and the densities of levels with spins 1/2/sup +/ and 3/2/sup +/ in /sup 89/Y at excitation energies from 10.9 to 11.6 MeV and from 9.3 to 10.8 MeV respectively, were determined with an uncertainty of about 35%.

Energy Technology Data Exchange (ETDEWEB)

Monte Carlo neutron transport methods can be used to verify the applicability of point kinetics for safety analysis of nuclear reactors. KENO-NR was used to obtain the transfer function of the Advanced Neutron Source reactor and the time delay between the core power production and the external detectors, a parameter of interest to the safety systems design. The good agreement between the Monte Carlo generated transfer function and the point kinetics transfer function validates that the uncommon ANS geometry does not preclude the use of point kinetics in the frequency range that was investigated. Various features of the power spectral densities also demonstrated the applicability of point kinetics. The time delay was obtained from the cross-power spectral density (CPSD) and is {approximately}15 ms. These analyses show that frequency analysis can be used experimentally to investigate ...

Energy Technology Data Exchange (ETDEWEB)

Neutron diffraction from molten K{sub x}Te{sub 1{minus}x} is reported for x = 0.12 and x = 0.50 semiconducting alloys. The measured radial distribution functions (rdf) demonstrate the persistence of covalently bonded tellurium in the liquid. The rdf of the liquid K{sub 0.12}Te{sub 0.88}, which is dominated by the Te-Te contribution, is remarkably similar to that of pure liquid tellurium, the notable exception being that the nearest neighbor peak is largely resolved and found to have a coordination number slightly less than 2. The K{sub 0.50}Te{sub 0.50} rdf clearly indicates Te-Te pairing in the melt, and unexpected departure from the presumed similar Cu{sub 0.50}Te{sub 0.50}. These paired tellurium are most likely of the form (Te{sub 2}){sup 2{minus}} Zintl ions.

CERN Document Server

In this work we investigate the multivariate statistical description of the matter distribution in the nonlinear regime. We introduce the multivariate Edgeworth expansion of the lognormal distribution to model the cosmological matter field. Such a technique could be useful to generate and reconstruct three-dimensional nonlinear cosmological density fields with the information of higher order correlation functions. We explicitly calculate the expansion up to third order in perturbation theory making use of the multivariate Hermite polynomials up to sixth order. The probability distribution function for the matter field includes at this level the two-point, the three-point and the four-point correlation functions. We use the hierarchical model to formulate the higher order correlation functions based on combinations of the two-point correlation function. This ...

CERN Document Server

In a recent paper by Hooper and Goodenough, data from the Fermi Gamma Ray Telescope was analyzed and an excess of gamma rays was found in the emission spectrum from the Galactic Center Region. Hooper and Goodenough show that the excess can be well explained by 7-10 GeV annihilating dark matter with a power law density profile if the dark matter annihilates predominantly to tau pairs. In this paper we present such a dark matter model by extending the MSSM to include four Higgs doublets and one scalar singlet. A Z2 symmetry is imposed that enforces a Yukawa structure so that the up quarks, down quarks, and leptons each receive mass from a distinct doublet. This leads to an enhanced coupling of scalars to leptons and allows the model to naturally achieve the required phenomenology in order to explain the gamma ray excess. Our model yields the correct dark matter thermal relic density and avoids collider bounds from ...

Energy Technology Data Exchange (ETDEWEB)

The wavenumber-frequency spectral densities of turbulent wall pressure fluctuations are investigated over a rigid flat plate. Nonlinear Reynolds stress terms of the inhomogeneous Orr-Sommerfeld equation are regarded as a known forcing function. The forcing function is modeled after Bark{close_quote}s hydrodynamic bursting formulation. The inhomogeneous Orr-Sommerfeld equation is solved by the method of Eckhaus in terms of discrete homogeneous solutions. The method of Eckhaus is then extended and proved for the continuous Orr-Sommerfeld eigenfunctions. Turbulent wall pressure fluctuations in terms of wavenumber-frequency spectral densities are numerically computed and compared to the experimental results of Martin as well as to his transformation of Blake{close_quote}s data fitted to a modified Corcos model. The wavenumber-frequency spectral densities numerically computed from the ...

International Nuclear Information System (INIS)

We performed density functional calculations to examine the effects of solvation, hydrogen bonding, backbone conformation, and the side chain on 15N chemical shielding in proteins. We used N-methylacetamide (NMA) and N-formyl-alanyl-X (with X being one of the 19 naturally occurring amino acids excluding proline) as model systems. In addition, calculations were performed for selected fragments from protein GB3. The conducting polarizable continuum model was employed to include the effect of solvent in the density functional calculations. Our calculations for NMA show that the augmentation of the polarizable continuum model with the explicit water molecules in the first solvation shell has a significant influence on isotropic 15N chemical shift but not as much on the chemical shift anisotropy. The difference in the isotropic chemical shift between the standard ?-sheet and ?-helical conformations ranges ...

Energy Technology Data Exchange (ETDEWEB)

Annual averages of the diurnal variation in cosmic ray intensity from neutron monitors in Deep River and Oulu and underground muon telescopes in Bolivia and at Embudo and Socorro, New Mexico, have been determined as a function of the sense of the interplantary magnetic field for the years 1965--1975. These data point to a cosmic ray density gradient, perpendicular to the ecliptic plane, pointing southward prior to 1969 and changing to a northward pointing gradient after the reversal of the sun's polar magnetic field in 1969--1971. This result supports numerical calculations for the prereversal and postreversal field configurations at intermediate and high cosmic ray rigidities.

British Library Electronic Table of Contents (United Kingdom)

Purpose The paired-like homeodomain transcription factor 2 (PITX2) gene encodes a transcription factor controlled by the WNT/Dvl/CTNNB1 and Hedgehog/TGFB pathways in the pathogenesis of colorectal cancer (CRC). Although PITX2 is reportedly involved in various functions, including tissue development by controlling cell growth, its significance in CRC remains unclear. We report our findings regarding abnormal PITX2 expression in human CRC. Methods PITX2 expression was evaluated in 5 human CRC cell lines and 92 primary CRC samples. Cell growth was evaluated after inhibition of PITX2 expression or after exogenous introduction of PITX2. Results PITX2 expression was seen in all the five CRC cell lines. The study of tissue samples indicated that PITX2 expression was significantly higher in cancer...

British Library Electronic Table of Contents (United Kingdom)

Metal iodates with a lone-pair containing I(V) that is in an asymmetric coordination geometry can form a diversity of unusual structures and many of them are promising new second homonic generation (SHG) materials. They exhibit wide transparency wavelength regions, large SHG coefficients and high optical-damage thresholds as well as moderately high thermal stability. In this paper, the structures and properties of the metal iodates are reviewed. The combination of d0 transition-metal cations with the iodate groups afforded a large number of metal iodates, with cations covering alkali metal, alkaline earth and lanthanide elements. Many of them are noncentrosymmetric (NCS) and display excellent SHG properties due to the additive effects of polarizations from both types of the asymmetric unit...

Energy Technology Data Exchange (ETDEWEB)

We study D-branes in a two-dimensional lorentzian orbifold R{sup 1,1}/{gamma} with a discrete boost {gamma}. This space is known as Misner or Milne space, and includes big crunch/big bang singularity. In this space, there are D0-branes in spiral orbits and D1-branes with or without flux on them. In particular, we observe imaginary parts of partition functions, and interpret them as the rates of open string pair creation for D0-branes and emission of winding closed strings for D1-branes. These phenomena occur due to the time-dependence of the background. Open string 2{yields}2 scattering amplitude on a D1-brane is also computed and found to be less singular than closed string case.

Science.gov (United States)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?( r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of the F, Cl, Br, and I atoms to the thermodynamic characteristics of adsorption was performed for the nonspecific adsorption of these compounds on a plane ...

International Nuclear Information System (INIS)

The change of superconducting properties after neutron irradiation in A-15 compounds such as Nb_3Sn. Nb_3Al. V_3Ca and V_3Si has been examined. Using the model based on the damage function, the change of transition temperature corresponding to an arbitrary irradiation dose within about 10"2"0n/cm"2 can be predicted with an accuracy of several percent for Nb_3Al. Nb_3Sn and V_3Si if experimental data, namely a pair of irradiation dose and transition temperature, is given. The calculation of transition temperature of neutron irradiated A-15 compounds is much more straightforward than in the case of Pande's model. (author).

Energy Technology Data Exchange (ETDEWEB)

The interfaces between metal electrodes and electroactive organic materials are important for the performance of organic electronic devices. One way of optimizing the anode/organic interface is the insertion of a (sub-)monolayer of molecular acceptors. Here we present an UPS study of new electron acceptor molecules deposited on Au(111), Cu(111) and Ag(111). This study intends to improve the understanding of how the interactions of specific electron withdrawing groups with metal surfaces are correlated with observed modifications of interfacial electron density distribution, work function change ({delta}{phi}), and the energy level alignment. We find that {delta}{phi}, which is the difference between the work function ({phi}) of the clean metal surface and {phi} after formation of a molecular monolayer, is a monotonic function of initial {phi} of the metal. Two different slopes were observed for ...

Science.gov (United States)

The deflagration-to-detonation transition of low density (0.88 g/cc) PETN during initiation by both an exploding bridgewire and laser driven source is being studied using both laser interferometry and streak photography. Cutback experiments using VISAR have confirmed a 1.0 mm run-distance to detonation in low density PETN powder. In a detonation system using a combination of low and high density powders, an apparent center of initiation (COI) analysis of streak data has yielded a surprisingly similar result. This data suggests that a compaction of low density powder to near theoretical maximum density (TMD) occurs before the onset of detonation, which is consistent with work done previously.^1 Additionally, data analysis shows that although function time increases significantly with decreasing firing voltage, the apparent COI changes very little. This indicates ...

International Nuclear Information System (INIS)

In support of Stockpile Stewardship activities, accelerated aging tests on a plutonium alloy enriched with 7.3 at.% of "2"3"8Pu is underway using dilatometry at 35, 50, and 65 deg. C and immersion density measurements of materials stored at 50 deg. C. Changes in density are expected from radiation damage in the lattice and helium in-growth. After 25 equivalent years of aging, the dilatometry data shows that the alloys at 35 deg. C have expanded in volume by 0.11-0.12% and have started to exhibit a near linear expansion behavior primarily caused by the helium accumulation. The average He-to-vacancy ratio from tested specimens was determined to be around 2.55. The model for the lattice damage and helium in-growth accurately represents the volume swelling at 35 deg. C. The density converted from the dilatometry corresponds well to the decreasing density trend of reference plutonium alloys as a ...

Energy Technology Data Exchange (ETDEWEB)

The slurry-Zn/air battery system has received renewed R and D interest because it does not have the shape-change problems of batteries with Zn-plate electrodes and can sustain higher current densities and specific peak power than other metal-air battery systems. Additional advantages of the slurry-Zn/air battery include safety, low environmental impact, potential low cost, and separation of energy density from power density functions for design purposes. In this work we present results obtained at the individual cell level as a basis to estimate the performance of a secondary slurry-Zn/air battery system. The expected specific energy of such systems has been increased as a result of the use of capacity-extension additives, which has been one of the major thrusts of this work. 8 refs., 20 figs., 5 tabs.

International Nuclear Information System (INIS)

A self-consistent pseudopotential method together with a mixed-basis set of plane waves and Gaussian orbitals are used to determine the electronic structure of the (001) surface of molybdenum. The pseudopotential is derived from a self-consistent calculation of the atomic levels and wave functions, and is tested for bulk molybdenum. The resulting bulk band structure and density of states are compared with existing augmented-plane-wave APW calculations. The same potential is applied to investigate the electronic structure of an uncontracted Mo (001) surface. A complete analysis of the surface states is given in terms of their distribution in the two-dimensional surface Brillouin zone, charge-density distribution, and the local density of states. The results are in very good agreement with recent photoemission measurements.

International Nuclear Information System (INIS)

A theoretical study of electron and positron band structures of zinc-blende AlN and InN and their alloy Al_0_._5In_0_._5N is presented using the first-principles full-potential linearized augmented plane-wave method. Equilibrium lattices constants are determined from the total-energy minimization method. The results are compared with previous calculations and with experimental measurement. Electron and positron charge densities are computed as function of position in the unit cell. Detailed plots of distributions are along the direction. The ionicity factors are calculated by means of three different approaches. The calculated results of the positron charge density reflect the high insight for the annihilation effect.

International Nuclear Information System (INIS)

We present a new aspect of superconductivity in A-15 compounds which is able to explain their exceptional role among the high Tc superconductors. The basic idea is that a strong energy dependence of the the electronic density of states near the Fermi level may greatly reduce the repulsive part of the frequency dependent electron-phonon interaction. This leads to a large enhancement of Tc which is a maximum when the Fermi energy is comparable to a typical phonon energy. Our findings are based on numerical solutions of the Eliashberg equations where both the retardation of the electron-phonon coupling and the energy dependence of the electronic density of states have been included. For the electronic density of states we use the models of Labbe and Friedel and of Cohen et al., while the shape of the Eliashberg function #alpha#"2F(#omega#) is taken from the tunneling results of Shen. We compare our theory ...

British Library Electronic Table of Contents (United Kingdom)

A novel difunctional acylhydrazone has been synthesized by the reaction of 5-methylisoxazole-4-carboyl hydrazine with benzaldehyde and characterized by X-ray crystallography and spectroscopy. The obtained results demonstrate the crystal belongs to triclinic, space group Formula Not Shown . Moreover, the spectroscopic properties were evaluated through density functional theory (DFT) and time-dependent density functional theory (TD DFT) calculations. The results reveal that UV-Vis absorption peaks at 194, 217.5 and 290.5nm are mainly attributed to (p, p)p*, partly (p, p)p* and partly pp*, and predominantly pp*, respectively, with intraligand charge-transfer transition (ILCT) character. The fluorescence emission peak at 485.96nm should be assigned to ILCT. In addition, the results of antibact...

British Library Electronic Table of Contents (United Kingdom)

Abstract Hydrogen bonding interactions between amino acids and nucleic acid bases constitute the most important interactions responsible for the specificity of protein binding. In this study, complexes formed by hydrogen bonding interactions between cysteine and thymine have been studied by density functional theory. The relevant geometries, energies, and IR characteristics of hydrogen bonds (H-bonds) have been systematically investigated. The quantum theory of atoms in molecule and natural bond orbital analysis have also been applied to understand the nature of the hydrogen bonding interactions in complexes. More than 10 kinds of H-bonds including intra- and intermolecular H-bonds have been found in complexes. Most of intermolecular H-bonds involve O (or N) atom as H-acceptor, whereas the...

CERN Document Server

We study the evolution of the cold gas content of galaxies by splitting the interstellar medium into its atomic and molecular hydrogen components, using the galaxy formation model GALFORM in the LCDM framework. We calculate the molecular-to-atomic hydrogen mass ratio, H2/HI, in each galaxy using two different approaches; the pressure-based empirical relation of Blitz & Rosolowsky and the theoretical model of Krumholz, McKeee & Tumlinson, and apply them to consistently calculate the star formation rates of galaxies. We find that the model based on the Blitz & Rosolowsky law predicts an HI mass function, CO(1-0) luminosity function, correlations between the H2/HI ratio and stellar and cold gas mass, and infrared-CO luminosity relation in good agreement with local and high redshift observations. The HI mass function evolves weakly with redshift, with the number density of high mass galaxies ...

International Nuclear Information System (INIS)

CT is the most accurate method to detect pulmonary emphysema in vivo. They compared prospectively two different methods for emphysema quantitation in 5 normal volunteers and 20 consecutive patients with chronic obstructive pulmonary disease (COPD). All subjects were submitted to function tests and HRCT; three scans were acquired at preselected levels during inspiration. The type and extent of pulmonary emphysema were defined by two independent observers under blind conditions. Disagreements were subsequently settled by consent. All subjects were also examined with expiratory spiral CT using a density mask program, at two different cut-off levels (-850,-900 HU). Visual score and expiratory spiral density mask values (-850 HU) were significantly correlated (r = 0.86), but the visual extent of emphysema was always higher than shown by expiratory spiral CT. The emphysema extent assessed with both CT methods correlated with the ...

International Nuclear Information System (INIS)

This study describes the formulations to optimize the time interval of inspections and/or replacements of equipment/parts taking into account the probability density functions (PDF) for failure rates and parameters of failure distribution functions (FDF) and evaluates the optimized results of these time intervals using our formulations by comparing with those using only representative values of failure rates and the parameters of FDF instead of using these PDFs. The PDFs are obtained with Bayesian method and the representative values are obtained with likelihood estimation method. However, any significant difference is not observed between both optimized results within our preliminary calculations. (author)

Energy Technology Data Exchange (ETDEWEB)

Cross-sections for the deuteron-induced reactions on natural molybdenum leading to {sup 93m}Tc, {sup 93m+g}Tc, {sup 94}Tc, {sup 94m}Tc, {sup 95}Tc, {sup 95m}Tc, {sup 96m+g}Tc, {sup 99m}Tc, {sup 99}Mo, {sup 101}Mo, {sup 90m+g}Nb, {sup 92m}Nb, {sup 95}Nb and {sup 89m+g}Zr were measured in the energy range 3.0-19.6 MeV on the cyclotron U-120 M in the Institute of Nuclear Physics AS CR. Special attention was paid to excitation functions and thick target yields for the formation of {sup 95m}Tc, a suitable tracer for {sup 99}Tc, of {sup 96m+g}Tc, which might be used as a beam monitor, and of {sup 99m}Tc and {sup 99}Mo, the most widespread radionuclide generator pair in nuclear medicine. If appropriate, obtained data are compared with the heretofore published cross-sections.

Energy Technology Data Exchange (ETDEWEB)

Modern digital radiographic 'flat panel' detectors can exhibit a progressive form of image degradation arising from non-functioning pixels. The effect of these 'dead pixels' on the quantitative image quality measures of modulation transfer function (MTF), noise power spectrum (NPS) and detective quantum efficiency (DQE) is investigated by a simulated degradation of images obtained from an Hologic EPEX system. The effects on the semi-quantitive measures obtained from contrast threshold test objects and resolution gratings are also investigated. Results suggest that the contrast-detail tests often employed in quality assurance measures are not sufficient to reveal the presence of dead pixels until well beyond the recommended replacement point for the flat panel detector. However, measurements of spatial resolution using a line pairs phantom were found to be more sensitive to pixel loss. ...

International Nuclear Information System (INIS)

... 3 reactions mev range 10-100 neutron spectra neutrons nuclear reaction

International Nuclear Information System (INIS)

It is shown that the extended softening in k space of the [111] transverse acoustic phonon in Nb_3Sn seen recently by neutron measurements is in agreement with the predictions of a phenomenological Landau description of the structural phase transition in the A-15 compounds. This indicates the feasibility of a calculation of the partial phonon density of states of modes directly coupled to the order parameter driving the structural transition, as a function of temperature.

International Nuclear Information System (INIS)

A transient flow reduction burnout experiment was conducted with water in a uniformly heated, vertically oriented tube. Test pressures ranged from 0.5 to 3.9 MPa. An analytical method was developed to obtain transient burnout conditions at the exit. A simple correlation to predict the deviation of the transient burnout mass velocity at the tube exit from the steady state mass velocity obtained as a function of steam-water density ratio and flow reduction rate. The correlation was also compared with the other data. (author).

CERN Document Server

We study the temporal evolution of the market efficiency in the stock markets using the complexity, entropy density, standard deviation, autocorrelation function, and probability distribution of the log return for Standard and Poor's 500 (S&P 500), Nikkei stock average index, and Korean composition stock price index (KOSPI). Based on the microscopic spin model, we also find that these statistical quantities in stock markets depend on the market efficiency.

Energy Technology Data Exchange (ETDEWEB)

The conductivity of the membrane is a limiting factor for the efficiency and power density of PEFCs. Because this conductivity is strongly dependent on the membrane hydration, water management is an important aspect of PEFC optimisation. Single cell model experiments were made in order to determine the in-plane hydration of a Nafion{sup R} membrane under fuel cell conditions as function of the gas humidities. (author) 4 fig., 3 refs.

Energy Technology Data Exchange (ETDEWEB)

According to the invention, a zinc foil is arranged between the negative electrode of a zinc/air battery (round cell) and the expansion space compensating for the reactive increase in volume of the zinc powder. This zinc foil functioning as a stop diaphragm particularly ensures, from the very onset, that the zinc filling has a density and compactness necessary for good electronic conductance.

International Nuclear Information System (INIS)

To calculate the energy band structures in semiconductors using the relativistic augmented plane wave method, atomic potential and charge density are needed, which are calculated by self-consistent method. Wave function for one electron is determined by solving the Dirac equation with the Hartree-Fock equation based on the slater's exchange potential. The results of calculation for Cu"+"1 are given. (Author).

British Library Electronic Table of Contents (United Kingdom)

The adhesion strength of polybutylene terephthalate (PBT) on aluminum was investigated using density functional theory-based total energy calculations. Aluminum atom was connected to a PBT monomer at different orientations and total energies were calculated in order to determine the most stable orientation. The energy differences showed that the Al oriented at 180degree with the ester group of the monomer bonded strongly. Using this orientation, the PBT monomer-adhesion on aluminum surface and the aluminum atom adhesion on PBT bulk were also investigated.

Energy Technology Data Exchange (ETDEWEB)

Pitting behavior of alloy 800 was investigated as a function of temperature and prefilming in high-temperature water. The behavior was characterized in terms of pitting potential (U{sub p}) and pit density (n{sub p}). U{sub p} decreased with increasing temperature and chloride activity. Prefilming of test coupons over a period between 100 h and 5,000 h in ammoniated water at 300 C had no apparent influence on U{sub p} at room temperature, 180 C, and 300 C. However, the number of pits in prefilmed coupons was much higher than in coupons covered with an air passive layer. The effect of prefilming on pit nucleation was investigated in detail with regard to a model and test methods developed by Bianchi, et al. Density of pits in prefilmed coupons was at least 1 order of magnitude higher than in air passive coupons. Maximum pit density was measured after a prefilming period of 100 h. The effect was discussed ...

Energy Technology Data Exchange (ETDEWEB)

This paper attempts to explain the peculiarities of the radial-distribution function of metal glasses without involving ideas of the amorphous structure. On a computer, the radial atomic density for a spherical eutectic single crystal of the composition Fe/sub 84/C/sub 16/ of radius 15 A formed by alternating small crystals of e-Fe and Fe/sub 3/C of cubic form with the edge of the cube ca 10 A. For the sake of clarity, the diagram of such a quasisingle crystal is shown and has been given a cubic boundary. The change in the relationship between the heights of the subpeaks of the second maximum of the radial distribution function of atoms in the Fe-B glasses with a change in the concentration of boron can be explained by the change in the space group of the Fe/sub 3/B metastable boride which is formed in this system.

Energy Technology Data Exchange (ETDEWEB)

Nuclei in the mass-180 region have many high-{Omega} single-particle levels close to the Fermi energy and are, therefore, prime candidates for high-K isomers. Since both neutron and proton level densities are rather low, one should expect blocking and particle-number fluctuations to be rather important. We have performed good-particle-number calculations and have shown that the simpler blocked BCS theory gives a good approximation to the multi-quasiparticle spectra if the pairing strength is chosen appropriately. This has allowed us to perform a systematic theoretical study of this mass region. Residual spin-spin interactions are shown to be essential in reproducing the energies and even the correct order of known states. Good agreement has been found for {sup 175}Hf, {sup 176}Hf and {sup 177}Ta, where extensive data already exist. Predictions for new high-K states near the yrast line are made for these nuclei and for {sup 178}W. (orig.).

International Nuclear Information System (INIS)

A new type of passive integrating cup monitors was developed to measure indoor thoron("2"2"0Rn) and radon("2"2"2Rn) concentrations. By placing a pair of cup monitors with different size a air exchange windows in the same place during a sufficient period of time the concentrations of both gases can be assessed from the alpha track densities on the CN films of the two monitors. The lower detection limit with a 3 months measurement period is for "2"2"0Rn 26.1 Bq*m"-"3 and is for "2"2"2Rn 6.1 Bq*m"-"3. Radon-220 and "2"2"2Rn concentrations have been measured in about 20 different types of dwellings around the Nagoya area with these monitors. The results suggest that the "2"2"0Rn concentrations were rather high in traditional Japanese dwellings made of a timber frame and mud. (orig.). (4 refs., 4 figs.).

Energy Technology Data Exchange (ETDEWEB)

A procedure and software have been developed to transform the area distribution of the residual surface heights available from the measurement with the Micromap interferometric microscope into a two-dimensional (2D) power spectral density (PSD) distribution of the surface height. The procedure incorporates correction of one of the spectral distortions of the PSD measurement. The distortion appears as a shape difference between the tangential and sagittal PSD spectra deduced from the 2D PSD distribution for an isotropic surface. A detailed investigation of the origin of the anisotropy was performed, and a mathematical model was developed and used to correct the distortion. The correction employs a modulation transfer function (MTF) of the detector deduced analytically based on an experimentally confirmed assumption about the origin of the anisotropy due to the asymmetry of the read-out process of the instrument's CCD camera. The ...

Energy Technology Data Exchange (ETDEWEB)

The capacity extension of additives was tested in a 200 cm/sup 2/bi-cell and a Zn powder moving-bed slurry. It was found that for the Type A additives in 12 M KOH, 25 g/l of silicate provided higher capacity than stannate, titanate and aluminate additives. The optimum concentration of sorbitol (a Type B additive that stabilizes polymeric chains involving ZnO) was found to be 15 g/l in 12 M KOH. A silicate and sorbitol combination added to Zn powder slurry in 12 M KOH provided a 20% increase in discharge capacity (195 Ah/l at 200 A/cm/sup 2/) compared to the maximum capacity obtained with silicate alone. A much lower capacity (74 Ah/l) was realized with silicate as Type C additive (precipitation of ZnO away from the Zn surface, for low KOH concentrations). The mechanisms of passivation and capacity extension were discussed and a model presented. The cell voltage and power densities were determined for the discharge process as a function of (a) ...

International Nuclear Information System (INIS)

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed (dhcp) americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the ad-layer structure corresponding to the coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold ...

International Nuclear Information System (INIS)

Hydrostatic weighing was used to measure the pre-melt density of crystalline eutectic mixtures of alkaline metal chlorides of the compositions (mole fractions): 0.605 LiCl + 0.395 CsCl, 0.585 LiCl + 0.415 KCl, 0.297 NaCl + 0.246 KCl + 0.457 CsCl, and 0.348 NaCl + 0.652 CsCl with melting points 598, 628, 753, 763 K, respectively, as a function of temperature. In the same temperature ranges, the compressibility and molar volume of eutectics as well as their sudden change upon melting were estimated. Unusual variations of these properties were revealed near the crystal/liquid phase transition, which were related to local disordering of particle configuration

International Nuclear Information System (INIS)

We have studied the features of formation and the possible stationary structures of a self-consistent magnetic field in a relativistic collisionless plasma, which are characteristic of a simple geometry of the Weibel instability that is well known in the nonrelativistic case. The universal condition is established, the growth rate is determined, and the criteria of saturation of the Weibel instability are analyzed for a broad class of anisotropic particle distribution functions (for definiteness, in application to an electron-positron plasma). A nonlinear equation of the Grad-Shafranov type describing the potential current structures is derived and its solutions are analytically studied. Special attention is paid to spatially harmonic, nonlinear current configurations with parameters determined by the properties of the initial homogeneous plasma subject to the Weibel instability. It is demonstrated that the magnetic field energy density in the ...

International Nuclear Information System (INIS)

The electronic structure and optical properties in tetragonal ceramics PbTiO_3, are studied by using full-potential linearized augmented plane wave method in density functional theory with the generalized gradient approximation by WIEN2K package. The theoretical calculated optical properties and energy loss spectrum yield a static refractive index of 2.59 and a plasmon energy of 22.7eV for the tetragonal phase. The effective electron number at low energy saturates near 22-23eV with the value of 50 for the effective electron number. The results show a indirect band gap of 2.2eV at the I' point in the Brillouin zone. The :calculated band structure and density of states of PbTiO_3 agree with previous experimental and theoretical results.

International Nuclear Information System (INIS)

Electrical properties of 16 keV, focused-ion-beam (FIB) (beam diameter: 1 #mu#m, current density: 50 mA/cm"2) boron-implanted silicon layers have been investigated as a function of beam scan speed and ion dose, and compared with those obtained by conventional implantation (current density: 0.4 #mu#A/cm"2). High electrical activation of the FIB implanted layers is obtained by annealing below 800"0C as a result of the increase in amorphous zones created in the implanted layers. Amorphous zone overlapping is assumed to occur at FIB implantation doses of 3 - 4 x 10"1"5 ions/cm"2 from the results of electrical activation and the carrier profile of implanted regions annealed at low temperature, if beam scan speed is lowered to about 10"-"2 cm/s. (author).

Energy Technology Data Exchange (ETDEWEB)

A classical model is presented for magnetic field-induced Wigner crystallization in electron systems confined within two-dimensional quantum dots. In contrast to other classical models, this one does not treat an electron as a point charge; the electron density is assumed to take a Gaussian form corresponding to the lowest Landau level. Using a Monte Carlo method we have determined the equilibrium configurations as functions of the magnetic field. We have found a classical counterpart of the quantum maximum density droplet (MDD) and studied the breakdown of the MDD into a Wigner molecule as well as the transformations of the Wigner molecule shape induced by the external magnetic field. The phase diagram for the classical Wigner molecules has been presented and its qualitative agreement with previous quantum mechanical calculations has been shown.

Energy Technology Data Exchange (ETDEWEB)

Results are presented of molecular dynamics (MD) studies of 1-10 keV displacement cascades in silicon. At these energies, the simulations couple directly to experimental observations of low energy implantation in silicon for shallow junction formation. The simulations are performed with the Stillinger-Weber potential for silicon in computational cells with up to 3.5x10{sup 5} atoms. The author employs periodic boundary conditions in the [100] and [010] directions and a free surface on the top (001) plane. The author discusses the results in terms of the structural evolution and the dynamics of the cascade zones. For sufficiently high energy recoils (>2 KeV), the cascades produce locally molten zones that result in the formation of amorphous silicon pockets upon recrystallization. Frenkel pairs are also produced during the cascade, although their number is very small (less than 10% of the binary collision predictions). Upon annealing of the resulting damage ...

Energy Technology Data Exchange (ETDEWEB)

This paper presents the isothermal characteristics of methanol onto two specimens of activated carbons namely Maxsorb III and Tsurumi activated charcoal. Dubinin Raduskevich (D-R) equation is used to correlate the adsorption isotherms and to form the pressure-temperature-concentration diagram for both of the assorted pairs. Experimental results show that the maximum adsorption capacity of Maxsorb III/methanol pair is 1.76 times that of activated charcoal/methanol pair. Employing a time-independent mathematical model, the performance of adsorption cooling cycle using Maxsorb III/methanol and activated charcoal/methanol pairs has been studied and compared with that of three other types of carbon based adsorbent/methanol pairs. Theoretical calculations show the superiority of Maxsorb III/methanol pair for both of air-conditioning and ice-making applications. ...

Science.gov (United States)

To determine the effects of ammonium chloride (NH4Cl) dosage and swimming exercise training during 4 weeks on bone metabolic turnover in rats, seven-week-old female 24 Wister-Kyoto (WKY) rats were investigated by bone status including bone mineral density (BMD) and biomechanical markers from blood and urine. Twenty-four rats (initial weight: 191.2+/-7.6 g) were randomly divided into four groups: baseline (8 weeks old) control group (n=6, BC), 4-week control group (n=6, Con), 4-week swimming exercise loading group (n=6, Swim) and 4-week chronic NH4Cl dosage group (n=6, Acid). All rats were fed an AIN93M diet (Ca: 0.5%, P: 0.3%), and both Con and Swim groups were pair-fed by feeding volume of the NH4Cl dosage group. The acid group only received 0.25 M NH4Cl distilled water ad libitum. At the end of the experimental period, rats were sacrificed with blood drawn and femur and tibia were removed for analysis of bone mineral ...

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The authors report on a search for pair production of first-generation scalar leptoquarks (LQ) in p{bar p} collisions at {radical}s = 1.96 TeV using an integrated luminosity of 252 pb{sup -1} collected at the Fermilab Tevatron collider by the D0 detector. They observe no evidence for LQ production in the topologies arising from LQ{ovr LQ} {yields} eqeq and LQ{ovr LQ} {yields} eqvq, and derive 95% C.L. lower limits on the LQ mass as a function of {beta}, where {beta} is the branching fraction for LQ {yields} eq. The limits are 241 and 218 GeV/c{sup 2} for {beta} = 1 and 0.5, respectively. These results are combined with those obtained by D0 at {radical}s = 1.8 TeV, which increases these LQ mass limits to 256 and 234 GeV/c{sup 2}.

Energy Technology Data Exchange (ETDEWEB)

We present a description of the ground state and low-lying excited states of two holes in the 4x4 cluster t-J model in terms of a simple model for the motion of a single bipolaron. The existence of short-range antiferromagnetic correlations has been assumed. According to the suggested scenario, the formation of the bipolaron is mediated by the reduction of the magnetic energy in the case of two holes occupying nearest neighbor sites. The relevant part of the Hilbert space consists of wave functions corresponding to holes oscillating around pairs of nearest neighbor sites and trapped in a potential well due to strings of spin defects. Virtual processes which connect these states involve both the kinetic term and the transverse part of the Heisenberg Hamiltonian. Many properties of energy level schemes obtained by numerical diagonalizations such as the sequence of the lowest states for each irreducible representation of the k vector point groups ...

Energy Technology Data Exchange (ETDEWEB)

In vitro mutagenesis of functional DNA gene fragments by covalently reactive agents permits one in principle to examine the consequent alterations in DNA sequence directly. I have carried out selective mutagenesis of the tetracycline resistance gene in the plasmid pBR322 using the long wavelength UV light activated reaction of 4,5',8-trimethylpsoralen (TMP). The mutagenized DNA sequence was the EcoR1-Hind III restriction fragment in the vicinity of the Tcsup(R) promoter. Two classes of mutants were obtained. One exhibited a high level of Tc resistance (40-60 ..mu..g/ml) but still lower than the wild-type. Interestingly, these showed no sequence alterations at all in the vicinity of the TMP-reacted fragment. The other class of mutants exhibited low levels of drug resistance (< 20 ..mu..g/ml) and two of those that were sequenced were found to contain a 15-base pair insertion to the right of the original Hind III site. Under the ...

International Nuclear Information System (INIS)

It is demonstrated that tachyons do not violate the principles of relativity, and that, with the aid of a reinterpretation principle to eliminate negative energies, tachyons can be characterized as particles of real, spacelike 4-momentum. The classical, charged tachyon is treated within conventional electromagnetic theory, and in an explicitly Lorentz-invariant way. It is shown that a charged tachyon would not emit electromagnetic radiation in a vacuum regardless of its state of motion. A theory based on the real-energy solutions of the Klein-Gordon equation with imaginary mass is shown to provide the best opportunity for describing spinless tachyons in quantum field theory. The theory should be Lorentz-invariant, incorporate the reinterpretation principle to remove negative energies, and be as close as possible to conventional quantum theory. The proposal of Arons and Sudarshan is adopted as best fulfilling these requirements. A perturbation-type expansion for the S-matrix is ...

International Nuclear Information System (INIS)

The product of the human GRO gene is a cytokine with inflammatory and growth-regulatory properties; GRO is also called MGSA for melanoma growth-stimulatory activity. The authors have identified two additional genes, GRO#beta# and GRO#gamma#, that share 90% and 86% identity at the deduced amino acid level with the original GRO#alpha# isolate. One amino acid substitution of proline in GRO#alpha# by leucine in GRO#beta# and GRO#gamma# leads to a large predicted change in protein conformation. Significant differences also exist in the 3' untranslated region, including different numbers of ATTTA repeats associated with mRNA instability. A 122-base-pair region in the 3' region is conserved among the three GRO genes, and a part of it is also conserved in the Chinese hamster genome, suggesting a role in regulation. DNA hybridization with oligonucleotide probes and partial sequence analysis of the genomic clones confirm that the three forms are derived from related but ...

International Nuclear Information System (INIS)

The purpose of this research is to investigate the micro-mechanism of deformation behavior of metallic glasses. We report the results of direct observations of short-range and medium-range structural change during tensile deformation of metallic glasses by high energy X-ray diffraction method. Cu50Zr50 and Ni30Zr70 metallic glass samples in the ribbon shape (1.5 mm width and 25 ?m) were made by using rapid quenching method. Tensile deformation added to the sample was made by using special equipment adopted for measuring the high energy X-ray diffraction. The peaks in pair distribution function g(r) for Cu50Zr50 and N30iZr70 metallic glasses move zigzag into front and into rear during tensile deformation. These results of direct observation on atomic distribution change for Cu50Zr50 and Ni30Zr70 metallic glass ribbons during tensile deformation suggest that the micro-relaxations occur.

British Library Electronic Table of Contents (United Kingdom)

Crystalline bis(O,O'-di-sec-butyldithiophosphato)platinum(II) was prepared and studied by means of 13C, 31P CP/MAS NMR spectroscopy and single-crystal X-ray diffraction. The unit cell of the platinum(II) compound is comprised of one centrosymmetric mononuclear molecule [Pt{S2P(O-sec-C4H9)2}2], in which the dithiophosphate groups display structural equivalence in both 31P NMR and XRD data. A pair of the dithiophosphate ligands exhibit the same S,S'-bidentate chelating structural function and form two planar four-membered chelate rings, [PtS2P], in this molecule. The planar configuration of the [PtS4] chromophore in structure 1 is governed by the dsp2-hybrid state of platinum(II). The structural states of the dithiophosphate groups in two different samples of complex 1 (one crystallised from...

International Nuclear Information System (INIS)

Crystal field calculation and electron paramagnetic resonance (EPR) have been performed on zircon-type materials Nd:YMO_4 (M=V, As, P). Simulation of the energy level schemes has been carried out and the wave functions composition and g tensor principal values associated to the first sub-level of the "4I_9_/_2 manifold were calculated. A rather good correlation is obtained between crystal field calculations and the EPR measurements. Furthermore, some extra lines observed by optical spectroscopy (absorption and emission) also appear on the EPR spectra and a correlation between the two spectroscopies indicates that Nd"3"+-Nd"3"+ exchange and dipolar interactions occur in the zircon family, even at very low doping content (less than 8 x 10"1"9 Nd"3"+ ions cm"-"3). Nd"3"+-Nd"3"+ pairs at distances 3.9, 5.9 and 6.3 A have been identified. (orig.)

CERN Document Server

We study the structure of the medium surrounding sites of high-mass star formation to determine the interrelation between the HII regions and the environment from which they were formed. The density distribution of the surroundings is key in determining how the radiation of the newly formed stars interacts with the surrounds in a way that allows it to be used as a star formation tracer. We present new Herschel/SPIRE 250, 350 and 500 mum data of LHA 120-N44 and LHA 120-N63 in the LMC. We construct average spectral energy distributions (SEDs) for annuli centered on the IR bright part of the star formation sites. The annuli cover ~10-~100 pc. We use a phenomenological dust model to fit these SEDs to derive the dust column densities, characterise the incident radiation field and the abundance of polycyclic aromatic hydrocarbon molecules. We see a factor 5 decrease in the radiation field energy density as a ...

International Nuclear Information System (INIS)

We studied the influence of alloying on the structural and electronic properties of the unrelaxed and relaxed Si_1_-_yC_y random alloys by means of ab initio theoretical calculations using two methods: (i) a supercell approach in connection with the plane-wave pseudopotential method; (ii) the full-potential augmented plane-wave plus local orbitals (APW+lo) method. The first method is used to obtain the relaxed atomic structure. The relaxed atomic positions obtained by pseudopotential calculations were used to calculate the band structure via the second method. The local density approximation was used for the exchange and correlation energy density functional. We investigated the lattice parameters and band gap energies. We found that a quite smaller gap appears in the neighborhood of y=0.03125 concentration of C atoms. The band gap shows a large anomalous bowing and is strongly composition dependent. The electron ...

International Nuclear Information System (INIS)

Ozone production by synchrotron radiation as a function of power density in air was investigated using a white beam at the BNL National Synchrotron Light Source (NSLS) x-ray ring. Power densities were calculated from the energy spectrum at 2.52 GeV. Ozone concentrations in small beam pipes were measured for power densities between I = 10/sup 12/ and 10/sup 15/ eV/sup . /cm/sup -3 . /sec/sup -1/. The measured ozone half-life was 37+-2 min. The measured G-value was 2.69+-0.14 mol/100 eV and the ozone destruction factor k was less than 5 x 10/sup -19/cm/sup 3//eV. The random uncertainties stated are approximately one standard error. The large departure of the values for G and k from previous values suggest that some undiscovered systematic error may exist in the experiment. Ozone concentration in excess of the 0.1 ppm ACGIH TLV can be generated in the experimental hutches but can readily be controlled. ...

International Nuclear Information System (INIS)

The static thermodynamic properties of the molten salt system like LiF-NaF-BeF_2 influence the design and construction of the fuel salt and coolant in the Molten Salt Reactor for the new generation. In this paper, the equation of state of the ternary system 15%LiF-58%NaF-27%BeF_2, over the temperature range of 873.15K to 1073.15K at one atmosphere pressure, is described using Peng-Robinson equation modified by us. And the density of the ternary system is evaluated by this equation directly, and compared with the experimental data. Base on the equation of state, the other static thermodynamic properties such as the enthalpy, entropy and heat capacity at constant pressure are estimated by the residual function method and the fugacity coefficient method respectively. The density calculated by Peng-Robinson equation is in highly agreement with the experimental data, and the enthalpy, entropy and heat capacity evaluated by such ...

International Nuclear Information System (INIS)

A model for coherent fluctuations of the nuclear density including all nucleons in the fluctuation movement is formulated. The wave function of the flucton satisfies a Schroedinger-type equation in which the role of potential energy is played by the energy of the nuclear matter for the A nucleons. The appearance of high-momentum components in the one-particle momentum distribution is related to the volume fluctuations of the density. These fluctuations are supposed to be of coherent nature, i.e. all nucleons are involved in the motion. An explicit expression for the momentum distribution of the nucleons in "1"2C and "1"8"1Ta nuclei is obtained and compared with the phenomenological momentum distribution as well as with the results given by the model of a non-relativistic harmonic oscillator and by the Dirac equation in the self-consistent model. The differential cross-section of 1 GeV proton scattering by the "2"8Si, "3"2S, ...

Science.gov (United States)

Overviews, publications, and new directions are presented for the following research topics: geminate charge pairs in hexane, dipoles in nonpolar and polar organic liquids, organic donor-acceptor interfaces, and charge-transfer states (phenanthrene/PMDA).

Energy Technology Data Exchange (ETDEWEB)

Bis(imido) uranium(VI) trans- and cis-dichalcogenate complexes with the general formula U(NtBu)2(EAr)2(OPPh3)2 (EAr = O-2-tBuC6H4, SPh, SePh, TePh) and U(NtBu)2(EAr)2(R2bpy) (EAr = SPh, SePh, TePh) (R2bpy = 4,4'-disubstituted-2,2'-bipyridyl, R = Me, tBu) have been prepared. This family of complexes includes the first reported monodentate selenolate and tellurolate complexes of uranium(VI). Density functional theory calculations show that covalent interactions in the U-E bond increase in the trans-dichalcogenate series U(NtBu)2(EAr)2(OPPh3)2 as the size of the chalcogenate donor increases and that both 5f and 6d orbital participation is important in the M-E bonds of U-S, U-Se, and U-Te complexes.

International Nuclear Information System (INIS)

We report a detailed augmented-plane-wave energy-band study and wave-function analysis of stoichiometric PdH which shows that, even though the Fermi surface of PdH is qualitatively similar to that of silver, the simple ''proton model'' is not valid. Instead, the screening of the proton in PdH is found to be larger than in an isolated H atom due, in part, to the formation of a H-Pd bonding band below the bottom of the d-band complex. This result, which is in qualitative agreement with Switendick's earlier calculation, is confirmed by ultraviolet photoemission experiments. A partial density-of-states (DOS) analysis in the energy range spanned by the six valence and conduction bands reveals the quantitative details of the bonding mechanism between the Pd and H constituents. At the Fermi energy, the high Pd d to H s DOS ratio approx. 10.3 is found to be far higher than expected in silver, despite the fact that the Fermi-surface geometry is similar. ...

Energy Technology Data Exchange (ETDEWEB)

The consistency of different instruments and methods for measuring two-dimensional (2D) power spectral density (PSD) distributions are investigated. The instruments are an interferometric microscope, an atomic force microscope (AFM) and the X-ray Reflectivity and Scattering experimental facility, all available at Lawrence Berkeley National Laboratory. The measurements were performed with a gold-coated mirror with a highly polished stainless steel substrate. It was shown that these three techniques provide essentially consistent results. For the stainless steel mirror, an envelope over all measured PSD distributions can be described with an inverse power-law PSD function. It is also shown that the measurements can be corrected for the specific spatial frequency dependent systematic errors of the instruments. The AFM and the X-ray scattering measurements were used to determine the modulation transfer function of the ...

British Library Electronic Table of Contents (United Kingdom)

The utilization of thermal fluctuations or Johnson/Nyquist noise as a spectroscopic method to determine transport properties in conductors or semiconductors is developed. The autocorrelation function is obtained from power spectral density measurements thus enabling electronic transport property calculation through the Green-Kubo formalism. This experimental approach is distinct from traditional numerical methods such as molecular dynamics simulations, which have been used to extract the autocorrelation function and directly related physics only. This work reports multi-transport property measurements consisting of the electronic relaxation time, resistivity, mobility, diffusion coefficient, electronic contribution to thermal conductivity and Lorenz number from experimental data. Double va...

Energy Technology Data Exchange (ETDEWEB)

Singlet-singlet and triplet-triplet absorption spectra of a series of methyl-alloxazines were calculated using the time-dependent density-functional theory approach and compared to experimental results. The B3LYP functional provides good correlation between experimental and theoretical results, given that solvent effects are disregarded in the present calculations. Substituent and solvent dependences of the lowest, closely spaced, n,{pi}* and {pi},{pi}* excited state energies are discussed, their order being of consequence in determining the non-radiative decay rates and thus emission quantum yields and lifetimes. The high quantum yields of singlet oxygen formation indicate that the triplet state is formed by efficient intersystem crossing from the first singlet excited state.

Energy Technology Data Exchange (ETDEWEB)

Resonant inelastic x-ray scattering (RIXS) with soft x-rays is uniquely suited to study the elec-tronic structure of a variety of materials, but is currently limited by low (fluorescence yield) count rates. This limitation is overcome with a new high-transmission spectrometer that allows to measure soft x-ray RIXS"maps." The S L2,3 RIXS map of CdS is discussed and compared with density functional calculations. The map allows the extraction of decay channel-specific"absorp-tion spectra," giving detailed insight into the wave functions of occupied and unoccupied elec-tronic states.

CERN Document Server

We consider a Josephson junction system installed with a finite length inhomogeneity, either of microresistor or of microresonator type. The system can be modelled by a sine-Gordon equation with a piecewise-constant function to represent the varying Josephson tunneling critical current. The existence of pinned fluxons depends on the length of the inhomogeneity, the variation in the Josephson tunneling critical current and the applied bias current. We establish that a system may either not be able to sustain a pinned fluxon, or - for instance by varying the length of the inhomogeneity - may exhibit various different types of pinned fluxons. Our stability analysis shows that changes of stability can only occur at critical points of the length of the inhomogeneity as a function of the (Hamiltonian) energy density inside the inhomogeneity - a relation we determine explicitly. In combination with continuation arguments and ...

International Nuclear Information System (INIS)

Modeling is performed for focused-ion-beam (FIB) sputtering and redeposition on trench sidewalls in a steady state approximation. Calculations are carried out to demonstrate the sputtered surface profile under known parameters such as sputtering yield as a function of ion incident angle, the FIB current density profile, and the FIB scan speed. It is found that a steplike slope with a gradient angle of #theta#_0 is formed at the FIB bombarding position. Furthermore, the redeposition flux on the sidewalls is calculated as a function of #theta#_0 for the FIB trench milling assuming the cosine law for the angular distribution of the sputtered atom. The redeposition will be more accurately predictable and controllable when more information about these assumptions is obtained.

British Library Electronic Table of Contents (United Kingdom)

Forced harmonic vibration of a non-uniform elastic beam with attached dynamic vibration absorbers (DVA) is studied. Analytical approximation of the solution is obtained by the functional perturbation method (FPM). The problem has application to cutting tools operations where the resistance of the tool holder against regenerative chatter can be enhanced by optimizing the real part of the frequency response function (FRF). A test case of a beam with step-like heterogeneity and single DVA at the tip shows that the FPM solution is very accurate for up to ?40 percent deviation in both stiffness and mass density. Using the analytical results and Sims approach, optimal DVA tuning is found for each set of beam heterogeneity parameters by solving a set of nonlinear algebraic equations numer...

Energy Technology Data Exchange (ETDEWEB)

Various measurement tools that are used in chaos theory were applied to analyze two-phase pressure signals with the objective of identifying and interpreting flow pattern transitions for two-phase flows in a small, horizontal rectangular channel. These measurement tools included power spectral density function, autocorrelation function, pseudo-phase-plane trajectory, Lyapunov exponent,s and fractal dimensions. It was demonstrated that the randomlike pressure fluctuations characteristic of two-phase flow in small rectangular channels are chaotic, and governed by a high-order deterministic system. The correlation dimension is potentially a new approach for identifying certain two-phase flow patterns and transitions.

International Nuclear Information System (INIS)

... range krypton 86 reactions molybdenum 92 target probability quasi-elastic

Science.gov (United States)

... By comparing the behavior of individuals tackling the missionaries and cannibals problem to pairs of people solving this problem, we have been ...

CERN Document Server

Let H be a self-adjoint operator bounded below by 1, and let V be a small form perturbation such that RVS has finite norm, where R is the resolvent at zero to the power 1/2 +epsilon, and S is the resolvent to the power 1/2-epsilon. Here, epsilon lies between 0 and 1/2. If the Gibbs state defined by H is sufficiently regular, we show that the free energy is an analytic function of V in the sense of Frechet, and that the family of density operators defined in this way is an analytic manifold modelled on a Banach space.

International Nuclear Information System (INIS)

Energy deposition process by relativistic fast electrons produced by ultra-intense laser pulses is discussed. The process is calculated with a two dimensional Fokker-Planck simulation code including binary and collective collisions coupled with electromagnetic field. We focused on Velocity Distribution Function (VDF) dependence in the simulation. The results show that the spread angle of the fast electrons distribution affects energy deposition area and deposited energy is concentrated in the vicinity of the propagation axis of the fast electrons. It may be also suggested that self-pinch effect of a fast electron beam causes large deposition energy. (author)

Energy Technology Data Exchange (ETDEWEB)

Schemata for modelling combustion processes do not yet include reaction rates for oxygenated fuels like methylal (DMM) which is considered as an additive or replacement for diesel due to its low sooting propensity. Density functional theory (DFT) studies of the possible reaction pathways for different dissociation steps of methylal are presented. Cleavage of a hydrogen bond to the methoxy group or the central carbon atom were simulated at the BLYP/6-311++G{sup **} level of theory. The results are compared to the experiment when dissociating and/or ionising DMM with femtosecond pulses. (author) 1 fig., 1 tab., 1 ref.

Energy Technology Data Exchange (ETDEWEB)

The isotopic enrichment of copper ions in a positive column Cu-Nu discharge using optogalvanic excitation is analyzed with a rate equation model With excitation at 510.6 nm, the fraction of the ions belonging to the 63-amu isotope of copper is enriched relative to the neutral abundance. Enrichment as large as 10% is calculated when the initial abundance of the neutral isotope is small (< or =0.1) and the discharge current density is large (> or =75 mA/cm/sup 2/). The degree of enrichment is examined as a function of the initial abundance, discharge current, the rate of charge exchange, and the diameter of the discharge tube.

Energy Technology Data Exchange (ETDEWEB)

Measurements on laser shock compressed aluminium using the EXAFS (Extended X-ray Absorption Fine Structure) technique on the Al K-edge are described. Two methods of analysis of this data were used for the determination of density: the standard EXAFS technique using Fourier transforms and curve fitting, and a method based on a bandstructure calculation of the absorption spectra as a function of compression. These two techniques give results which are in fairly good agreement with each other and also with a hydrodynamic simulation of the experiment. The ion correlation parameter is estimated and shows that two-sided laser irradiation of aluminium foils produces a dense plasma which is strongly coupled. (author).

International Nuclear Information System (INIS)

In terms of the kinetic theory of the interaction between the high-power short-time laser pulses with plasma based on the propagator plotting for the plasma particle distribution functions one studied the generation of the hot electrons and of the fast ions as the relativistic femtosecond laser pulses travelled through the supercritical density plasma. One performed calculations based on the various values of the laser pulse intensity, types of the multiple-charged ions, the plasma inhomogeneity degree. One studied the acceleration mechanisms both of the plasma electrons and ions

Energy Technology Data Exchange (ETDEWEB)

Here we report detailed dielectric studies carried out on a Barium strontium titanate (BST) (95:5) composition. The material was synthesized by conventional ceramic method and microwave processing, and the later technique resulted in material with high density, improved microstructure and dielectric properties. The dielectric properties were studied as a function of frequency and temperature and well-defined ferroelectric behavior of first order transition was observed. It follows Curie-Weiss law above transition temperature (paraelectric region). Curie temperature is slightly higher for microwave sintered (MS) material.

Energy Technology Data Exchange (ETDEWEB)

Changes in transverse phonon sound velocity were measured during low temperature irradiation of amorphous Pd{sub 80}Si{sub 20} with 3.5 MeV krypton ions. The sound velocity decreases as a function of the ion fluence and shows a tendency to saturate at large fluences at a relative change of {minus}4.7%. The changes in sound velocity were used to determine the changes in shear elastic constant and in Debye temperature both of which were in reasonable agreement with the value reported in the literature.

Energy Technology Data Exchange (ETDEWEB)

The centromere is the most characteristic landmark of eukaryotic chromosomes. Centromeres function as the site for kinetochore assembly and spindle attachment, allowing for the faithful pairing and segregation of sister chromatids during cell division. Characterization of centromeric DNA is not only essential to understand the structure and organization of plant genomes, but it is also a critical step in the development of plant artificial chromosomes. The centromeres of most model eukaryotic species, consist predominantly of long arrays of satellite DNA. Determining the precise DNA boundary of a centromere has proven to be a difficult task in multicellular eukaryotes. We have successfully cloned and sequenced the centromere of rice chromosome 8 (Cen8), representing the first fully sequenced centromere from any multicellular eukaryotes. The functional core of Cen8 spans ~800 kb of DNA, which was determined by chromatin ...

Energy Technology Data Exchange (ETDEWEB)

The rapid growth in the use of in vitro methods for nanoparticle toxicity assessment has proceeded with limited consideration of the unique kinetics of these materials in solution. Particles in general and nanoparticles specifically, diffuse, settle and agglomerate in cell culture media as a function of several systemic and particle factors: media density and viscosity, particle size, shape and density. Cellular dose then is also a function of these factors as they determine the rate of transport of nanoparticles to cells in culture. Here we develop and apply the principles of particokinetics and dosimetry in vitro and outline an approach for simulation of nanoparticle particokinetics in cell culture systems. We illustrate that where equal mass concentrations (?g/ml) imply equal doses for dissimilar materials, the corresponding particle number or surface area concentration doses differ by orders of ...

Energy Technology Data Exchange (ETDEWEB)

Growth dynamics and biomass production in short-rotation poplar plantations were evaluated at Hanyuan Forestry Farm, Baoying County, P.R.C. Experimental treatments applied in a split-plot design included: four planting densities (1111, 833, 625 and 500 stems ha{sup -1}); three poplar clones (NL-80351, I-69 and I-72) and three rotation lengths. Survival of all three clones was excellent at the experimental site under the imposed management regime. Differences in DBH, height, LAI and above-ground biomass production, however, were manifested among the treatments. Overall the clonal ranking was in the order NL-80351 {>=}I-69 > I-72 by age 6. LAI values ranged from 0.6 to 4.4 m{sup 2} m{sup -2} and differences among four planting densities and three clones were significant throughout the first six years. Above-ground biomass productivity was affected considerably by planting density, clone and rotation length. ...

Energy Technology Data Exchange (ETDEWEB)

The characteristics of diesel fuel jet atomization in carburetors depend on dynamic viscosity (v) density (d) and surface tension (st) of fuel, grouped in the combined functions v/d; st/v and st/d. Values of these combined functions for binary mixtures of a farm diesel fuel with a crude vegetable oil (sunflower, soybean, cotton and foot-cake olive oils) as well as with a used frying olive oil, are calculated. Three different diesel fuels have been studied. Combined function values of these mixtures are influenced by the characteristics of their diesel fuel. Mixtures containing less than 24% of any studied crude oils show kinematic viscosity values at 40 degrees C not exceeding 5.8 squared millimeters/s. This value is the higher limit for typical United States farm diesel fuels, according to specifications of the Cummins Engine Company. Mixture with 21% of the used frying olive oil shows at 40 degrees C ...

International Nuclear Information System (INIS)

We report ab initio calculations of positron wave functions in the high-T/sub c/ superconductors YBa_2Cu_3O_7, Bi_2Sr_2CaCu_2O_8, and Tl_2Ba_2CaCu_2O_8 using the general potential linearized augmented plane-wave method. The calculated positron wave functions are fairly insensitive to whether or not electron-positron correlation is included in the calculation for YBa_2Cu_3O_7 and Tl_2Ba_2CaCu_2O_8, but the calculated positron density is quite sensitive to correlation in Bi_2Sr_2CaCu_2O_8. While the positron wave function samples primarily the chain region in YBa_2Cu_3O_7, the results indicate that positrons should be good probes of the Cu-O layer-derived electronic states near the Fermi energy in Tl_2Ba_2CaCu_2O_8 since a large overlap with these states is predicted.

International Nuclear Information System (INIS)

Energy confinement in W7-AS has been analyzed in terms of dimensionally exact form free functions employing Bayesian probability theory. The confinement function was set up as a linear combination of dimensionally exact power law terms as already proposed very early by Connor and Taylor. Generation of this expansion basis is dictated by the basic plasma model which one assumes. Based upon data accumulated in W7-AS, which contains the energy content for a wide variety of variable settings, predictions for single variable scans are made. The scaling functions for density and power scans, respectively, are in quantitative agreement with data collected in W7-AS. The result of a single variable scan is therefore already hidden in the data obtained for arbitrary variable choices and can be extracted from the latter by a proper data analysis. Furthermore, the optimal model for the description of the global ...

Science.gov (United States)

An important advantage of carrying out enzymatic catalysis in organic media is the increased solubility of hydrophobic substrates. This study compares a model lipase catalyzed esterification of cholesterol using vinyl acetate (VA) in two such nontraditional media: high-pressure hexane and supercritical (SCF) ethane. The effect of using one of the reactants (VA) as a cosolvent to increase the solubility of the other reactant (cholesterol) in SCF ethane has been investigated. The thermodynamic activity of water (a(w)) in the reaction media was controlled by the direct addition of the salt hydrate pair Na(4)P(2)O(7)/Na(4)P(2)O(7).10H(2)O. The a(w) of the salt hydrate system is shown to be a function of pressure and its variation over the pressure range 104-173 bar has been estimated. The initial reaction rate in pressurized hexane was found to vary linearly with the cholesterol concentration. The reaction rate was also a ...

Energy Technology Data Exchange (ETDEWEB)

The temporal evolution of linear toroidal ion temperature gradient (ITG) modes is studied based on a kinetic integral equation including an initial condition. It is shown how to evaluate the analytic continuation of the integral kernel as a function of a complex-valued frequency, which is useful for analytical and numerical calculations of the asymptotic damping behavior of the ITG mode. In the presence of the toroidal {nabla}B-curvature drift, the temporal dependence of the density and potential perturbations consists of normal modes and a continuum mode, which correspond to contributions from poles and from an integral along a branch cut, respectively, of the Laplace-transformed potential function of the complex-valued frequency. The normal modes have exponential time dependence with frequencies and growth rates determined by the dispersion relation while the continuum mode, which has a ballooning structure, shows a power ...

Energy Technology Data Exchange (ETDEWEB)

We present the results of a comprehensive study of the temperature dependences of the quantum efficiency for ultraviolet detectors based on GaAs, GaP and 4H--SiC Schottky structures, and on Si, GaAs p-n structures. For ultraviolet detectors based on Schottky structures, the quantum efficiency increases with increasing temperature for all photon energies, even including the semiconductor intrinsic absorption region. On the other hand, for ultraviolet detectors based on p-n structures, the quantum efficiency is practically temperature independent in the semiconductor intrinsic absorption region. The change in the quantum efficiency for the GaAs and Si detectors is less than 0.01% per degree. To explain the measurements, a variable trap occupancy model is presented. Subsurface imperfections of the semiconductor cause fluctuations in the profile of the conduction band and the valence band edges. In the presence of an electric field in the space-charge region, these fluctuations become ...

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The Triangle Universities Nuclear Laboratory (TUNL)--a collaboration of Duke University, North Carolina State University, and the University of North Carolina at Chapel Hill--has had a very productive year. This report covers parts of the second and third year of a three-year grant between the US Department of Energy and the three collaborating universities. The TUNL research program focuses on the following areas: precision test of parity-invariance violation in resonance neutron scattering at LANSCE/LANL; parity violation measurements using charged-particle resonances in A = 20--40 targets and the A = 4 system at TUNL; chaotic behavior in the nuclei {sup 30}P and {sup 34}Cl from studies of eigenvalue fluctuations in nuclear level schemes; search for anomalies in the level density (pairing phase transition) in 1f-2p shell nuclei using GEANIE at LANSCE/LANL; parity-conserving time-reversal noninvariance tests using {sup 166}Ho resonances at ...

International Nuclear Information System (INIS)

A two module electron beam source operating over a wide range of output parameters has been designed and fabricated to be used in conjunction with a pair of electron beam sustained CO_2 lasers. Each module comprised a grid-controlled thermionic electron beam gun including a compact grid pulser for control of the electron beam, a 250 kV thyratron switched modulator for acceleration of the electron beam, a 1 kHz filament heater and a complex computerized control system. The system was designed to reliably produce 45 #mu#s wide electron pulses of 150-200 keV energy, operate at repetition rates of 1-10 pps and current densities of 5-20 mA/cm"2. Additional parameters are listed. The high voltage cathode assembly employs 132 thoriated tungsten filaments distributed over the area of the 250 cm x 10 cm output window. The cathode assembly including the control grids is supported by two high voltage ceramic bushings in a stainless steel vacuum chamber. ...

Energy Technology Data Exchange (ETDEWEB)

Currently, over 30,000 mapped STSs and 27,000 mapped Unigenes (non-redundant, unigene sets of cDNA representing EST clusters) are available for human alone. A total of 44,000 Unigene cDNA clones have been supplied by Research Genetics. Unigenes, or cDNAs are excellent resource for map building for two reasons. Firstly, they exist in two alternative forms -- as both sequence information for PCR primer pairs, and cDNA clones -- thus making library screening by colony hybridization as well as pooled library PCR possible. The authors have developed an efficient and robust procedure to screen genomic libraries with large number of DNA probes. Secondly, the linkage and order of expressed sequences, or genes are highly conserved among human, mouse and other mammalian species. Therefore, mapping with cDNA markers rather than random anonymous STSs will greatly facilitate comparative, evolutionary studies as well as physical map building. They have currently deconvoluted ...

Energy Technology Data Exchange (ETDEWEB)

The authors analyze the consequences of models of structure formation for higher-order (n-point) galaxy correlation functions in the mildly non-linear regime. Several variations of the standard {Omega} = 1 cold dark matter model with scale-invariant primordial perturbations have recently been introduced to obtain more power on large scales, R{sub p} {approximately}20 h{sup {minus}1} Mpc, e.g., low-matter-density (non-zero cosmological constant) models, {open_quote}tilted{close_quote} primordial spectra, and scenarios with a mixture of cold and hot dark matter. They also include models with an effective scale-dependent bias, such as the cooperative galaxy formation scenario of Bower, et al. The authors show that higher-order (n-point) galaxy correlation functions can provide a useful test of such models and can discriminate between models with true large-scale power in the density field and those where ...

International Nuclear Information System (INIS)

The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and dynamical studies of materials. In the present paper, we ...

CERN Document Server

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local (spin-)density approximation, ion cores are described by pseudopotentials. We have utilized a new algorithm for solving the Kohn-Sham equations that is formulated entirely in coordinate space and, thus, permits straightforward control of the spatial resolution. Our numerical method is particularly suitable for modern parallel computer architectures; we have thus been able to combine an unrestricted simulated annealing procedure with electronic structure calculations of high spatial resolution, corresponding to a plane-wave cutoff of 954eV for Mg. We report the geometric structures of the resulting ground-state configurations and a few low-lying isomers. The energetics and HOMO-LUMO gaps of the ...

International Nuclear Information System (INIS)

Data by Wiesmann et al. on the temperature coefficient of the upper critical field, dH/sub c/2(T)/dT, and the normal-state resistivity rho_0 near the superconducting transition temperature T/sub c/ are analyzed to estimate the bare density of states N (E/sub F/) as a function of structural disorder and T/sub c/ in various #alpha#-particle irradiated samples of A-15 Nb_3Ge and Nb_3Sn. By taking into account the change in the electron-phonon coupling strength with T/sub c/ and the effect of mass enhancement arising from the electron-phonon interaction, the results of the new analysis indicate that (i) the drop in N (E/sub F/) for Nb_3Ge is relatively small as T/sub c/ changes from approx. 21 to approx. 4 K, in agreement with a recent low-temperature specific-heat measurement; (ii) the value of N (E/sub F/) in Nb_3Sn decreases by a factor of approx. 4 as T/sub c/ varies from approx. 18 to approx. 3 K. The implication of these findings is discussed ...

Energy Technology Data Exchange (ETDEWEB)

A technique and a particular apparatus for an inductive measurement of critical currents as a function of temperature and magnetic field in thin-film superconductors are described. The technique has been found to be particularly useful for high-field A-15 compounds 2 to 3 ..mu..m thick. Samples with lower critical current densities would have to be correspondingly thicker to measure over the same broad range of temperature and field. The design of the apparatus is detailed showing that the film can be taken directly from the deposition chamber and mounted without electrical contacts so samples can be changed easily. The principles of operation are developed based on the Critical State Model. These principles are tested by measurements which verify that the measured value of critical curent is independent of the amplitudes and frequency of the small ac magnetic field which is added to a much larger quasistatic field. The inductive measurements ...

International Nuclear Information System (INIS)

For an assessment of the future US spallation neutron source (SNS) target performance, radiation induced hardening and microstructural evolution were investigated as a function of ion dose for EC316LN stainless steel. Irradiation was carried out using 3.5 MeV Fe"+, 360 keV He"+, and 180 keV H"+ simultaneous ion-beams at 200 deg. C to simulate the damage, He and H production in the SNS target vessel wall. At low dose (< 1 dpa), the predominant defects were black dots whose number density saturated rapidly within a few dpa. This was followed by the evolution of interstitial loops whose number density saturated below 15 dpa. Although He-bubbles were not visible, severely scalloped loops suggested that the implanted He/H atoms existed in the form of small clusters. Comparison with reported neutron irradiation data showed that hardening and ductility loss occurred mostly in the black dot regime (< 1 dpa), but that good ...

International Nuclear Information System (INIS)

Planktivores, zooplankton grazers, and macrobenthos were studied to determine how changes in animal community structure may alter the flow of material in Dunham Pond, CT. Chaoborus and chironomid larvae were studied to determine how they affect the flux of matter across the sediment/water interface. This was done by incubating undisturbed cores in situ and relating changes in water chemistry to larval density. The log-transformed flux rates of iron, manganese, and phosphorus were linearly related to larval biomass. Functional groups may be successfully used to predict rates of material flow. Changes in the mass of macroinvertebrates affect the flux rates of redox-active substances across the sediment/water interface. The use of population densities and feeding characteristics to estimate trophic transfer in Dunham Pond indicate that (1) visual planktivory by larval perch may result in overutilization of prey, (2) ambush ...

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Background The identification of sequences that control transcription in metazoans is a major goal of genome analysis. In a previous study, we demonstrated that searching for clusters of predicted transcription factor binding sites could discover active regulatory sequences, and identified 37 regions of the Drosophila melanogaster genome with high densities of predicted binding sites for five transcription factors involved in anterior-posterior embryonic patterning. Nine of these clusters overlapped known enhancers. Here, we report the results of in vivo functional analysis of 27 remaining clusters. Results We generated transgenic flies carrying each cluster attached to a basal promoter and reporter gene, and assayed embryos for reporter gene expression. Six clusters are enhancers of adjacent genes: giant, fushi tarazu, odd-skipped, nubbin, squeeze and pdm2; three drive expression in patterns unrelated to those of neighboring genes; the ...

CERN Document Server

Elliptic Functions

Science.gov (United States)

Models are proposed which explain the mechanism of action on a molecular level for the initiation of cancer by electrons or alpha particles. (ACR)

Science.gov (United States)

... Using a weighted linear regression on randomly selected coincident SSM/I-buoy pairs from each of the climate m codes, it was possible to produce ...

International Nuclear Information System (INIS)

Counter rotating longitudinal vortices produced by winglet in a channel are known to enhance heat transfer. In the present investigation the flow structure and heat-transfer enhancement by a winglet pair of non-zero thickness has been studied. A delta winglet pair type vortex generator is placed in a hydrodynamically developed and thermally developing laminar channel flow. Computations are done by solving the unsteady, three-dimensional, incompressible Navier-Strokes equations and energy equation using a modified Marker-and-Cell (MAC) method. The flow structure is complex and consists of main, corner and induced vortices. It is observed that as compared to a channel without winglets, the heat transfer is enhanced by 33% when single winglet is used and by 67% when a winglet pair is employed. Effects of thickness of the winglets and Reynolds number on the heat transfer augmentation are presented.

International Nuclear Information System (INIS)

In this study, the experimental and theoretical study on the structures and vibrations of 2 and 3-methylpiperidine are presented. The FT-IR spectra of molecules have been recorded between 4000-400 cm-1 region. The molecular geometry and vibrational frequencies of 2 and 3-methylpiperidine in the ground state have been calculated by using Density Functional method (B3LYP) with cc-pVQZ, 6-311++G(d,p) and 6-311G(d,p) as basis sets. The total energy distributions TED among the symmetry coordinates of the normal modes have computed for the the low energy structure of the molecule. Complete vibrational assingments have provided on the basis of the calculated TED values.

International Nuclear Information System (INIS)

The future use of single-molecule magnets in applications will require the ability to control and manipulate the spin state and magnetization of the magnets by external means. There are different approaches to this control, one being the modification of the magnets by adsorption of small ligand molecules. In this paper we use iron phthalocyanine supported by an Au(111) surface as a model compound and demonstrate, using x-ray photoelectron spectroscopy and density functional theory, that the spin state of the molecule can be tuned to different values (S #approx# 0, 1/2, 1) by adsorption of ammonia, pyridine, carbon monoxide or nitric oxide on the iron ion. The interaction also leads to electronic decoupling of the iron phthalocyanine from the Au(111) support. (fast track communication)

Science.gov (United States)

We describe calculations of the energy loss, range, stopping power, multiple scattering, and other related properties of a high-energy heavy-ion beam at any one of a set of beam line elements. A beam line element (e.g., any beam modification, detection, or control device) is characterized by its thickness, areal density, aperture, and function. The loss of multiply scattered particles to any finite-aperture detector is calculated in the small-angle approximation, and the position of the Bragg peak, as given by particles stopping in the second of two ionization chambers used for Bragg curve measurements, is estimated. A general purpose computer program, PROPAGATE, has been written to allow addition, deletion, and modification of the beam line elements used in the calculation and to provide a convenient means of repeating such calculations for arbitrary beam lines. Calculations and experimental measurements are compared and found to be in ...

International Nuclear Information System (INIS)

Surface energy of III-V semiconductors ended by (110) clean surface and surface covered by atomic monolayer of aluminium, copper and sulfur has been calculated. We have used the Greens-function technique based on the scheme of linear muffin-tin orbitals in the atomic sphere approximation (LMTO-ASA) for the crystal potential and width the local density approximation (LDA) for electrons. Two types of coverage are considered: full monolayer with two additional atoms per two-dimensional unit cell and half monolayer with one additional atom per unit cell. Full monolayer of metallic atoms increases the surface energy. Cu atoms lead to greater destabilization than Al atoms. Sulfur atoms stabilize (110) surface for all considered compounds. (author)

International Nuclear Information System (INIS)

Recently, molecular clusters are the subject of several experimental and computational studies by means of their bonding structures. We studied, first time, small difluorine monoxide clusters such as dimer (linear, cyclic, bifurcated), trimer and tetramer structures using B3LYP variant of density functional theory with cc-pVDZ basis set. On the basis of the optimized geometry, various energy properties such as binding energy, molecular orbital energies, two and three body interaction energies have been calculated. Additionally dipole moment, polarizability, anisotropic polarizability and hyper polarizability have been calculated and compared with monomer structure.

British Library Electronic Table of Contents (United Kingdom)

We have studied the nature of continuum emitted in the visible spectral range from a noncontracted positive column of discharge in a cesium vapor-xenon mixture at a pressure of 45 Torr and at a degree of ionization below 3 ? 10?6. The main contribution to the continuous emission under such conditions is due to electron-xenon atom bremsstrahlung. The intensity of emission has been experimentally and theoretically studied as a function of the electric field strength and electron density in the positive column. It is established that an increase in the visible emission intensity with the electric field strength is related to an increase in the number of hot electrons in plasma.

CERN Document Server

We report electronic and magnetic structure of arsenic-doped manganese clusters from density-functional theory using generalized gradient approximation for the exchange-correlation energy. We find that arsenic stabilizes manganese clusters, though the ferromagnetic coupling between Mn atoms are found only in Mn$_2$As and Mn$_4$As clusters with magnetic moments 9 $\\mu_B$ and 17 $\\mu_B$, respectively. For all other sizes, $x=$ 3, 5-10, Mn$_x$As clusters show ferrimagnetic coupling. It is suggested that, if grown during the low temperature MBE, the giant magnetic moments due to ferromagnetic coupling in Mn$_2$As and Mn$_4$As clusters could play a role on the ferromagnetism and on the variation observed in the Curie temperature of Mn-doped III-V semiconductors.

International Nuclear Information System (INIS)

A study has been made of the colour reaction involved in the interaction or rare-earth elements with the reagent orthanyl K, the optimum conditions for the reaction being: pH=4.0-4.5 and lambda=660-670 nm. The ratio of components in the complex is Me:R=1:2. Consideration of the relative optical density values of the complex solutions as a function of the serial number of the rare-earth elements made it possible to recommend orthanyl K as a selective reagent for determining La, Ce, Pr and Nb in a mixture of Tu, Yb, Lu and Y oxides. The molar extinction coefficients, the sensitivity of the reaction and the concentration limits where Beer's law applies were calculated. Lanthanum was determined in a binary mixture with thulium and yttrium. (author).

Energy Technology Data Exchange (ETDEWEB)

The ECP of construction materials in the water steam circuits of power plants is influenced by many parameters, including: reactions of oxidants, such as O{sub 2} or dissolved copper species; and reactions of reducing species, namely N{sub 2}H{sub 4}. Electrochemical measurements were performed to clarify the role of hydrazine for the open circuit potential in water/steam circuits. Current density electrode potential curves of the electrochemical oxidation of hydrazine and the reduction of oxygen in aqueous solutions were measured as a function of temperature in the range from room temperature to approximately 260{degrees}C. The electrode materials used were platinum, gold and Alloy 800 mod.. In addition, corrosion potentials were measured in water containing oxygen or hydrazine.

CERN Document Server

The controlled growth of nanowires (NWs) with dimensions comparable to the Fermi wavelengths of the charge carriers allows fundamental investigations of quantum confinement phenomena. Here, we present studies of proximity-induced superconductivity in undoped Ge/Si core/shell NW heterostructures contacted by superconducting leads. By using a top gate electrode to modulate the carrier density in the NW, the critical supercurrent can be tuned from zero to greater than 100 nA. Furthermore, discrete sub-bands form in the NW due to confinement in the radial direction, which results in stepwise increases in the critical current as a function of gate voltage. Transport measurements on these superconductor-NW-superconductor devices reveal high-order (n = 25) resonant multiple Andreev reflections, indicating that the NW channel is smooth and the charge transport is highly coherent. The ability to create and control coherent superconducting ordered states ...

British Library Electronic Table of Contents (United Kingdom)

Present paper is performed to investigate the heat and exergy transfer characteristics of forced convection flow through a horizontal rectangular channel where open-cell metal foams of different pore densities such as 10, 20 and 30PPI (per pore inches) were situated. All of the bounding walls of the channel are subjected to various uniform heat fluxes. The pressure drop and heat transfer characteristics are presented by two important parametric values, Nusselt number (NuH) and friction factor (f), as functions of Reynolds number (ReH) and the wall heat flux (q). The Reynolds number (ReH) based on the channel height of the rectangular channel is varied from 600 to 33 000, while the Grashof number (GrDh) ranged from approximately 105-107 depending on q. Based on the experimental data, new em...

International Nuclear Information System (INIS)

The effects of intradot electron-electron interaction on the photon-assisted Andreev tunneling of a superconductor/carbon-nanotube/superconductor system are studied by using nonequilibrium Green's function technique. The inverse supercurrent reflecting the #pi#-junction transition emerges in the spin-split energy-levels regime polarized by the Coulomb interaction. For the positive tunneling case, the supercurrent reaches its maximum when the spin-degenerate energy-levels are nearest to the Fermi surface. Conversely, for the negative tunneling case, the supercurrent reaches its maximum when two split energy-levels are symmetric with respect of the Fermi surface. The sign and the amplitude of the Andreev tunneling depend distinctly on the energy-level spacing tuned by photon-assisted tunneling. In order to fully understand the transport characteristics, the current-carrying density of states are investigated, which clearly shows the enhancement, ...

Energy Technology Data Exchange (ETDEWEB)

Experiments have been performed to study the usefulness of several types of plastic foils as filter to separate radon and thoron. Time-integrated alpha-activity measurements have been carried out by using the so-called ''can-technique'' equipped with both LR-115 and CR-39 track detectors. The track density observed on the detectors, taken as a measure of radon activity concentration, has been determined as a function of the thickness of filter foils. The radon permeability and the thoron separation factors have been determined. It is shown that various plastic foils exhibit considerable differences in radon diffusion coefficient owing to their different chemical structures. Among the plastic foils investigated the polyethylene proved to have the highest gas diffusion coefficient.

International Nuclear Information System (INIS)

Molecular cluster predictions for electronic energy levels, wave functions, momentum densities, and Compton profiles of VO and VO_2 are examined within the Hartree-Fock-Slater model. VO_6 clusters are treated in O/subh/, D_4/subh/, and D_2/subh/ symmetry to obtain quantitative relations between distortion parameters and level shifts and splittings. Effects of the crystal environment are taken into account by a potential field. Results for VO are consistent with the augmented plane-wave band calculation of Mattheiss and x-ray emission data; the VO_2 levels are in good agreement with x-ray photoelectron spectroscopy data. A sizable anisotropy is predicted for the Compton profile of VO and VO_2.

International Nuclear Information System (INIS)

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, hydrogen-bound and electron-deficient molecules, and weakly bound alkali ...

Energy Technology Data Exchange (ETDEWEB)

Effects of 2450-MHz circularly polarized microwave irradiation on central nervous system functions were studied. Pulsed (microsecond, 500 pps) microwaves decreased high-affinity sodium-dependent choline uptake in the hippocampus and frontal cortex of the rat. The effect on hippocampal choline uptake was blocked by pretreatment with narcotic antagonists. Continuous-wave microwaves of the same power density decreased choline uptake in the frontal cortex only. Furthermore, it was found that the effects of pulsed microwaves on central cholinergic activity are classically conditionable to cues in the exposure environment. The hypothesis that some of the neurological effects of pulsed microwave irradiation are caused by its effect on the auditory system was investigated. Effects of pink noise and pulsed microwaves were compared.