CERN Document Server

Over the last decade {\\it ab initio} modeling of material properties has become widespread in diverse fields of research. It has proved to be a powerful tool for predicting various properties of matter under extreme conditions. We apply modern computational chemistry and materials science methods, including density functional theory (DFT), to solve lingering problems in the modeling of the dense atmospheres of cool white dwarfs ($T_{\\rm eff}\\rm <7000 \\, K$). Our work on the revision and improvements of the absorption mechanisms in the hydrogen and helium dominated atmospheres resulted in a new set of atmosphere models. By inclusion of the Ly-$\\rm \\alpha$ red wing opacity we successfully fitted the entire spectral energy distributions of known cool DA stars. In the subsequent work we fitted the majority of the coolest stars with hydrogen-rich models. This finding challenges our understanding of the spectral ...

Czech Academy of Sciences Repository

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Energy Technology Data Exchange (ETDEWEB)

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed 'on the fly' using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

UK PubMed Central (United Kingdom)

Genetic algorithms (GA) were used to develop specific copper metal-ligand force field parameters for the MM3 force field, from a combination of crystallographic structures and ab initio...Full Text Available

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The authors calculated the stress-strain relation for elastomeric foam from an ab initio theory, which shows that the plateau and densification regions should be described by a hyperbola. The theory seems to agree reasonably well with experiment.

UK PubMed Central (United Kingdom)

The use of sub-nanometer resolution electron density as spatial constraints for denovo and ab-initio structure prediction requires knowledge of protein boundaries...Full Text Available

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The IR double-resonance techniques IR/R2PI (infrared/resonant 2-photon ionization), IR/PIRI (infrared-photo-induced Rydberg ionization) and IR-photodissociation spectroscopy are valuable tools to investigate structure, vibrations, and dynamical processes of neutral and ionic hydrogen-bonded clusters containing aromatic molecules. In this paper we report on the application of the IR double-resonance techniques to determine the NH and OH stretching vibrations of 4-aminophenol and 4-aminophenol(H{sub 2}O){sub 1}, both in the neutral (S{sub 0}) and ionic (D{sub 0}) ground state. All vibrational frequencies obtained for 4-aminophenol and the cluster are compared with the values obtained from ab initio and DFT calculations. In the S{sub 0} state, a trans-linear arrangement of 4-aminophenol(H{sub 2}O){sub 1} is obtained containing an O-H. O hydrogen bond. In the D{sub 0} state an overlay of two spectra can be observed resulting ...

International Nuclear Information System (INIS)

By using a variational Monte Carlo method, we examine an effective low-energy model for LaFeAsO derived from an ab initio downfolding scheme. We show that quantum and many-body fluctuations near the antiferromagnetic (AF) quantum critical point largely reduce the antiferromagnetic ordered moment. Our derived model not only quantitatively reproduces the small ordered moment in LaFeAsO, but also accounts for the diversity from LaFePO, BaFe_2As_2 to FeTe. Electron correlation is found to determine the observed material dependence. We also find that LaFeAsO is subject to large orbital fluctuations, sandwiched by the AF Mott insulator and weakly correlated metals. The orbital fluctuations and Dirac-cone dispersion hold keys for the diverse magnetic properties. (author)

International Nuclear Information System (INIS)

The structure of ammonium azide (NH_4)N_3 was (re-)determined ab initio from x-ray powder diffraction experiment using synchrotron radiation. We tried to detail and comment the different steps involved in the structure determination. The compound crystallize in the orthorhombic Pmna space group (no.53) with a = 8.937(1) A, b= 3.8070(5) A, c = 8.664(1) A, V = 294.79(7) A"3; Z= 4. It was possible to locate and refine the hydrogen coordinates, in two different approaches, and to establish the H-bonds. The final structural parameters are in good agreement with previous results based on three-dimensional neutron diffraction. (Author)

Science.gov (United States)

Ab initio lattice dynamics based on linear response method are performed for high pressure phase of yttrium to describe electron-phonon coupling and subsequent superconducting behavior. The critical temperature Tc in fcc-Y increases monotonically with pressure up to 9.25 K at 31 GPa, which is quantitatively in excellent agreement with two quasihydrostatic experiments and is qualitatively compatible with recent experiments. The excellent agreement with experiments gives us a better understanding of the effective pseudopotential ?* as well as spectral function ?2(?)F(?) in yttrium. These results demonstrate that there exists strong electron-phonon coupling in Y within the studied pressure regime, and for lower pressure electron correlation becomes stronger. Generally, it is found that superconductivity in yttrium under pressure can be described quantitatively within standard theory of phonon-mediated superconductivity.

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Ab initio planewave pseudopotential method is used to study carbon diffusion and pairing in crystalline silicon. The calculation is performed with a 40 Ry planewave cutoff and 2x2x2 special k-point sampling with a supercell of 64 atoms. It is found that substitutional carbon attracts interstitial Si forming a <001> C interstitial with a large binding energy of 1.45 eV. The interstitial carbon is mobile and can migrate with a migration energy of 0.5 eV. The interstitial carbon can bind further to another substitutional carbon forming a substitutional carbon-interstitutional carbon pair with a binding energy of 1.0 eV. This model is used to understand the effect of high C concentration on the transient enhanced diffusion in Si.

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This book examines some of the basic principles behind chemical reactions kinetics. Topics considered include ab initio determination of potential energy for chemical reactions; semi-empirical potential energy surfaces; general theory of reactive scattering: different equation approach; and integral equation approach to reactive scattering.

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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)

Using ab initio (SCF/6-31G) method, mechanisms of proton migrations in methaboric acid dimers have studied. It is shown that in all the dimers considered a cooperative transfer of protons occurs. The calculated values of activation barriers of cooperative proton transfer reactions in the dimers are equal to 28.6 kcal/mol.

International Nuclear Information System (INIS)

The structural parameters of various Haegg phases (H or M_n_+_1AX_n phases) are studied experimentally by x-ray and electron spectroscopies, x-ray diffraction, and ab initio full potential as well as full mutiple scattering theoretical calculations. Experimentally it was found that the structure of all ternary compounds analyzed herein are relaxed. The values of the lattice parameters and relaxations obtained from ab initio calculations are in excellent agreement with those deduced from the analysis of the experimental data. The bonding scheme has been analyzed and the charge transfer between constituting atoms determined. It is demonstrated that the strength and electrical transport properties in these materials are principally governed by the metallic planes. For the solid solution (Ti_0_._5Nb_0_._5)_2AlC, the most salient result is that the basal planes are corrugated, which could explain the solid ...

CERN Document Server

We improve the steady-state ab initio laser theory (SALT) of Tureci et al. by expressing its fundamental self-consistent equation in a basis set of threshold constant flux states that contains the exact threshold lasing mode. For cavities with non-uniform index and/or non-uniform gain, the new basis set allows the steady-state lasing properties to be computed with much greater efficiency. This formulation of the SALT can be solved in the single-pole approximation, which gives the intensities and thresholds, including the effects of nonlinear hole-burning interactions to all orders, with negligible computational effort. The approximation yields a number of analytic predictions, including a "gain-clamping" transition at which strong modal interactions suppress all higher modes. We show that the single-pole approximation agrees well with exact SALT calculations, particularly for high-Q cavities. Within this range of validity, it provides an ...

CERN Document Server

The nature of the first generation of stars in the Universe remains largely unknown. Observations imply the existence of massive primordial stars early in the history of the universe, and the standard theory for the growth of cosmic structure predicts that structures grow hierarchically through gravitational instability. We have developed an ab initio computer simulation of the formation of primordial stars that follows the relevant atomic and molecular processes in a primordial gas in an expanding universe. The results show that primeval density fluctuations left over from the Big Bang can drive the formation of a tiny protostar with a mass of just one percent that of the sun. The protostar is a seed for the subsequent formation of a massive primordial star.

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We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni(001), Ni(111), Cu(001) and Cu(111) surfaces. Our focus is on the spin moments and their dependence on cluster size and shape. We derive a simple quantitative rule that relates the moment of each Fe atom linearly to its coordination number. Thus, for an arbitrary Fe cluster the spin moment of the cluster and of the individual Fe atoms can be readily found if the positions of the atoms are known. (orig.)

British Library Electronic Table of Contents (United Kingdom)

By means of ab-initio electronic structure calculation and one-dimensional Boltzmann transport equation solution, we investigate the size dependent thermoelectric (TE) properties of n-type ZnO nanowires (NWs) and surface passivation effects. As demonstrated by our calculations, largest figure of merit ZT achievable in thin NWs is larger than that in wide NWs, whereas being restrained by higher demand of n-type doping. Moreover, bare NWs are superior in TE application comparing with the passivated. To compete with conventional TE materials, lattice thermal conductivity of ZnO NWs should be at least 2 orders of magnitude lower than bulk value.

International Nuclear Information System (INIS)

We present results from a kinetic Monte Carlo simulation of boron transient enhanced diffusion (TED) in silicon. Our approach avoids the use of phenomenological fits to experimental data by using a complete and self-consistent set of values for defect and dopant energetics derived mostly from ab initio calculations. The results predict that, during annealing of 40 keV B-implanted Si at 800 degree C, there exists a time window during which all the implanted boron atoms are substitutional. At earlier or later times, the interactions between free silicon self-interstitials and boron atoms drive the growth of boron clusters and result in an inactive boron fraction. The results show that the majority of boron TED takes place during the growth period of interstitial clusters and not during their dissolution. copyright 1998 American Institute of Physics.

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A first-principles quasiparticle approach to the electronic excitation energies in crystals and at surfaces is described. The quasiparticle energies are calculated within the GW approximation for comparison with photoemission and other spectroscopic experiments. Applications of the method to bulk semiconductors and the Si(111)2[times]l, Ge(111)2[times]l. and H/Si(III) surfaces are presented. In both cases, significant self-energy corrections arising from many-electron effects to the excitation energies are found. Using atomic positions from total energy minimization, the calculated excitation energies explain quantitatively the experimental spectra. This approach thus provides an ab initio means for analyzing and predicting results from spectroscopic probes.

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By ab-initio calculation we show that the (Ga,Fe)N ground state may be changed from anti-ferromagnetic to ferromagnetic by acceptor defect like Ga vacancies. The electronic structures are calculated by using the Korringa-Kohn-Rostoker (KKR) method combined with coherent potential approximation (CPA). We show that we can increase the magnetic moment of Fe in p-type GaN by oxygen co-doping. Mechanism of exchange interactions between magnetic ions in p-type (Ga,Fe)N is also studied. The effect of external magnetic field on the electronic structure of (Ga, Fe)N and p-type (Ga, Fe)N is investigated.

British Library Electronic Table of Contents (United Kingdom)

The transformation mechanism of hexagonal delta phase from the disordered bcc gamma phase has not been reported before in the Zr-rich U-Zr alloy system. With the help of X-ray diffraction, transmission electron microscopy (TEM) and high-resolution TEM analyses it was shown that the gamma to delta conversion takes place by the lattice collapse mechanism of omega transformation. It was also ascertained that a higher aging temperature or time promotes the growth of all four variants of the delta phase within a parent gamma grain. In addition, ab initio electronic structure calculations showed that the bcc to hexagonal transformation, involving partial ordering of the parent bcc phase followed by (111) plane collapse, is energetically favorable.

British Library Electronic Table of Contents (United Kingdom)

In order to obtain the electronic structure of leucine (Leu) in aqueous solution, we studied three systems: Leu+7H2O, Leu+8H2O and Leu+9H2O. The results indicated that the system Leu+8H2O was the only choice which was both acceptable and doable: its computational effort was affordable, and it could simulate a main part of the solvent effect on the electronic structure of Leu in solution. Based on the system Leu+8H2O, all-electron, ab initio calculations were performed to construct an equivalent potential of water for the electronic structure of Leu with dipoles. The results showed that the main effect of water on the electronic structure of Leu was raising the occupied states about 0.0824 Ry on average, and broadening the energy gap by 11%. The water effect on the electronic structure of L...

Energy Technology Data Exchange (ETDEWEB)

We have developed a kinetic Monte Carlo (kMC) simulator that links atomic migration and binding energies determined primarily from first principles calculations to macroscopic phenomena and laboratory time scales. Input for the kMC simulation is obtained from a combination of ab initio planewave pseudopotential calculations, molecular dynamics simulations, and experimental data. The simulator is validated against an extensive series of experimental studies of the diffusion of B spikes in self-implanted Si. The implant energy, dose, and dose rate, as well as the detailed thermal history of the sample, are included. Good agreement is obtained with the experimental data for temperatures between 750 and 950 C and times from 15 to 255 s. At 1050o C we predict too little diffusion after 105 s compared to experiment: apparently, some mechanism which is not adequately represented by our model becomes important at this temperature. Below 1050o C, the ...

Energy Technology Data Exchange (ETDEWEB)

(12/11)CASSCF and (12/11)CASPT2 ab initio electronic structure calculations with both the cc-pVDZ and cc-pVTZ basis sets find that there is a barrier to the very exothermic hydrogen shift that converts singlet methylnitrene, CH{sub 3}N, to methyleneimine, H{sub 2}C{double{underscore}bond}NH. These two energy minima are connected by a transition structure of C{sub s} symmetry, which is computed to lie 3.8 kcal/mol above the reactant at the (12/11)CASPT2/cc-pVTZ//(12/11)CASSCF/cc-pVTZ level of theory. The (12/11)CASSCF/cc-pVTZ value for the lowest frequency vibration in the transition structure is 854 cm{sup {minus}1}, and CASPT2 calculations concur that this a{double{underscore}prime} vibration does indeed have a positive force constant. Thus, there is no evidence that this geometry is actually a mountain top, rather than a transition structure, on the global potential energy surface or that a C{sub 1} pathway of lower energy connects the ...

Energy Technology Data Exchange (ETDEWEB)

We report the results of ab initio calculations of cross sections and molecular-frame photoelectron angular distributions for C 1s ionization of CO2, and propose a mechanism for the recently observed asymmetry of those angular distributions with respect to the CO^+and O^+ions produced by subsequent Auger decay. The fixed-nuclei, photoionization amplitudes were constructed using variationally obtained electron-molecular ion scattering wave functions. We have also carried out electronic structure calculations which identify a dissociative state of the CO2^++ dication that is likely populated following Auger decay and which leads to O^+ + CO^+ fragment ions. We show that a proper accounting of vibrational motion in the computation of the photoelectron angular distributions, along with reasonable assumptions about the nuclear dissociation dynamics, gives results in good agreement with recent experimental observations. We also demonstrate that ...

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 densities of states for the ...

International Nuclear Information System (INIS)

We investigate some aspects of the radiation damage mechanisms in biomolecules, focusing on the modelling of resonant fragmentation caused by the attachment of low-energy electrons (LEEs) initially ejected by biological tissues when exposed to ionizing radiation. Scattering equations are formulated within a symmetry-adapted, single-center expansion of both continuum and bound electrons, and the interaction forces are obtained from a combination of ab initio calculations and a nonempirical model of exchange and correlation effects developed in our group. We present total elastic scattering cross-sections and resonance features obtained for the equilibrium geometries of glycine, alanine, proline and valine. Our results at those geometries of the target molecules are briefly shown to qualitatively explain some of the fragmentation patterns obtained in experiments. We further carry out a one-dimensional (1D) modeling for the dynamics of ...

DEFF Research Database (Denmark)

It is well established from experiments in premixed, laminar flames, jet-stirred reactors, flow reactors, and batch reactors that SO2 acts to catalyze hydrogen atom removal at stoichiometric and reducing conditions. However, the commonly accepted mechanism for radical removal, SO2 + H(+M) reversible arrow HOSO(+M), HOSO + H/OH reversible arrow SO2 + H-2/H2O, has been challenged by recent theoretical and experimental results. Based on ab initio calculations for key reactions, we update the kinetic model for this chemistry and re-examine the mechanism of fuel/SO2 interactions. We find that the interaction of SO, with the radical pool is more complex than previously assumed, involving HOSO and SO, as well as, at high temperatures also HSO, SH, and S. The revised mechanism with a high rate constant for H + SO2 recombination and with SO + H2O, rather than SO2 + H-2, as major products of the HOSO + H reaction is in agreement with a range of ...

British Library Electronic Table of Contents (United Kingdom)

The aim of this study was to evaluate cucurbitacins (Cucs) liver protective activity in vitro and conduct QSAR studies against lipophilicity and ab initio descriptors. Nine Cucs were isolated from Cucurbitaceae plants and eight prepared by C2-alkylation or C16-acylation. Ten Cucs demonstrated protective activity on human hepatocyte-derived HepG2 cells exposed to CCl4 (EC50=2.4-45.3mM) with good margin to toxicity (T/A). All Cucs exhibited anti-proliferative effect on serum-activated rat stellate cells, HSC-T6 (EC50=0.02-4.12mM) with high T/A. While silybin is nontoxic, its protection is lower compared to Cuc D (3), iso-D (4), I (5), B (11), E (12), I-Me (6), L-Me (7), and E-Me (13) on both cell lines. Strong correlations were found for lipophilicity with both protection and toxicity on Hep...

International Nuclear Information System (INIS)

The atomic structures of calcium sialons Ca_xSi_1_2_-_mAl_mN_1_6 (m = 0.5, 1, 2, 4) with the #alpha#- or #beta#-Si_3N_4-type structure were calculated, using the ab initio DFT approach, including relaxations of both lattice parameters and positions of the atoms. For all m values the #alpha#-Si_3N_4-type structure has a lower energy than the #beta#-type. For m = 1, 2 and 4 the #alpha#-type structure is also stable against decomposition into the metal nitrides, in agreement with experimental data. For m = 0.5 stability becomes uncertain. Al ions prefer positions close to Ca. Rather strong structural relaxations occur around the Ca ion.

Energy Technology Data Exchange (ETDEWEB)

We demonstrate tuning of Schottky energy barriers in organic electronic devices by utilizing chemically tailored electrodes. The Schottky energy barrier of Ag on poly[2-methoxy], 5-(2{prime}-ethyl-hexyloxy)- 1,4-phenylene was tuned over a range of more than 1 eV by using self-assembled monolayers (SAM{close_quote}s) to attach oriented dipole layers to the Ag prior to device fabrication. Kelvin probe measurements were used to determine the effect of the SAM{close_quote}s on the Ag surface potential. {ital Ab} {ital initio} Hartree-Fock calculations of the molecular dipole moments successfully describe the surface potential changes. The chemically tailored electrodes were then incorporated in organic diode structures and changes in the metal/organic Schottky energy barriers were measured using an electroabsorption technique. These results demonstrate the use of self-assembled monolayers to control metal/organic interfacial electronic properties. ...

CERN Document Server

We show that accretion disks, both in the subcritical and supercritical accretion rate regime, may exhibit significant amplitude luminosity oscillations. The luminosity time behavior has been obtained by performing a set of time-dependent 2D SPH simulations of accretion disks with different values of alpha and accretion rate. In this study, to avoid any influence of the initial disk configuration, we produced the disks injecting matter from an outer edge far from the central object. The period of oscillations is 2 - 50 s respectively for the two cases, and the variation amplitude of the disc luminosity is 10^38 - 10^39 erg/s. An explanation of this luminosity behavior is proposed in terms of limit cycle instability: the disk oscillates between a radiation pressure dominated configuration (with a high luminosity value) and a gas pressure dominated one (with a low luminosity value). The origin of this instability is the difference between the heat produced by viscosity and the energy ...

CERN Document Server

Without using any moduli, sheaves, stacks, nor any analytic, nor category-type arguments, we exhibit an analogue to Geometric Langlands Theory in an entirely model-independent, non-perturbative,purely smooth topological context in Artin Presentation Theory. A basic initial feature is that AP Theory, as a whole, is already, ab initio, a universal canonical 2D sigma-model, targeting smooth, compact, simply-connected 4-manifolds with a connected boundary, and its topological Planckian quantum starting point, as well as its cone-like, infinitely-generated at each stage, graded group of homology-preserving, but topology-changing transitions/interactions, exhibit the most general qualitative S-duality. We first point out the numerous mathematically rigorous, model-free, (i.e., intrinsic), topological AP analogues with the heuristic Kapustin-Witten version of Geometric Langlands theory, as well as the crucial differences between the two theories. The ...

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Increased nitrogen levels have been correlated with decreased ductility and elevated ductile-to-brittle transition temperature in pressure vessel steels [1]. However, the exact role played by nitrogen in the embrittlement of steels remains unclear. Miller and Burke have reported atom probe ion microscopy findings from neutron-irradiated low-alloy pressure vessel steel showing the presence of a 1 to 2 ruonolayer thick film of Mo, N, and C at prior austenitic grain boundaries (GB's) [2], suggesting a role for nitrogen as an intergranular embrittler. It is of interest for the development of mitigation strategies whether nitrogen must combine with other impurities to form nitride precipitates in order to exert an embrittling effect. Briant et al [1] have associated the embrittling effect of N in steels exclusively with intergranular nitride formation. This association suggests that high nitrogen levels may be acceptable if nitride precipitation at grain boundaries is suppressed. ...

Science.gov (United States)

The gas-phase reaction of benzene with O(3P) is of considerable interest for modeling of aromatic oxidation, and also because there exist fundamental questions concerning the prominence of intersystem crossing in the reaction. While its overall rate constant has been studied extensively, there are still significant uncertainties in the product distribution. The reaction proceeds mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which can either dissociate to form the phenoxy radical and H atom, or undergo intersystem crossing onto a singlet surface, followed by a multiplicity of internal isomerizations, leading to several possible reaction products. In this work, we examined the product branching ratios of the reaction between benzene and O(3P) over the temperature range of 300 to 1000 K and pressure range of 1 to 10 Torr. The reactions were initiated by pulsed-laser photolysis of NO2 in the presence of benzene and helium buffer in a ...

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Noncollinear (NC) magnetism is common in nature, especially when there exist geometrical frustration and chemical imparity in the system. In this work we studied the NC magnetism and the response to external magnetic fields in surfaces and interfaces of transition metals by using an semi-empirical tight-binding (TB) method that parameterized to the ab initio TB-LMTO calculations. We implemented this method to study two systems. The first one is the system of 6 Mn monolayers on Fe(001) substrate. Due to the complex structure and magnetic properties of Mn, we found 23 collinear magnetic configurations but only one NC configuration. The collinear ground state has a layered antiferromagnetic (AFM) coupling which agrees with previous experiments and calculations. In the NC configuration the local AFM coupling in the Mn layers is preserved, but the surface is 90 degree coupled to the substrate. Similar to the experiment in CdCr{sub 2}O{sub 4}, we ...

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Infrared spectra of bicyclo[1.1.1]pentane (C5H8) have been recorded at a resolution (0.0015 cm-1) sufficient to resolve for the first time individual rovibrational lines. This initial report presents the ground state constants for this molecule determined from the detailed analysis of three of the ten infrared-allowed bands, v14(e?) at 540 cm-1, v17(a2?) at 1220 cm-1, v18(a2?) at 832 cm-1, and a partial analysis of the v11(e?) band at 1237 cm-1. The upper states of transitions involving the lowest frequency mode, v14(e?), show no evidence of rovibrational perturbations but those for the v17 and v18 (a2?) modes give clear indication of Coriolis coupling to nearby e? levels. Accordingly, ground state constants were determined by use of the combination-difference method for all three bands. The assigned frequencies provided over 3300 consistent ground state difference values, yielding the following constants for the ground state (in units of cm-1): B0 = 0.2399412(2), DJ = 6.024(6) x 10-8, ...

Energy Technology Data Exchange (ETDEWEB)

A massively-parallel ab initio computer code, which uses Gaussian bases, pseudopotentials, and the local density approximation, permits the study of transition-metal systems with literally hundreds of atoms. We present total energies and relaxed geometries for Ru, Pd, and Ag clusters with N = 55, 135, and 140 atoms; we also used the DMOL code to study 13-atom Pd and Cu clusters, with and without hydrogen. The N = 55 and 135 clusters were chosen because of simultaneous cubo-octahedral (fcc) and icosahedral (icos) sub-shell closings, and we find icos geometries are preferred. Remarkably large compressions of the central atoms are observed for the icos structures (up to 6% compared with bulk interatomic spacings), while small core compressions ({approx} 1 %) are found for the fcc geometry. In contrast, large surface compressive relaxations are found for the fcc clusters ({approx} 2-3% in average nearest neighbor spacing), while the icos surface ...

International Nuclear Information System (INIS)

Ab initio total energy calculations within the framework of density functional theory have been performed for water molecule adsorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method (FP-L/APW+lo). Subsequent partial dissociation (OH+H) and complete dissociation (H+O+H) of the water molecule have been examined. The completely dissociated H+O+H configuration exhibit the strongest binding with the surface (3.35 eV), followed by partially dissociated species OH+H (2.23 eV), with all molecular H_2O configurations showing weak physisorption (0.366 eV). For molecular adsorptions, the flat lying orientation of the water molecule if found to be more favorable for majority of the cases. In the case of partial dissociation (OH+H), the vertical orientation of OH molecule with O facing the surface adsorbed at a h3 adsorption site and the H atom ...

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 ...

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An essential issue in gallium (Ga)-stabilized fcc-phase plutonium ({delta}-Pu) is the formation of helium (He) voids and bubbles emanating from the radiolytic decay of the Pu. The rate of formation of He voids and bubbles is related to the He-defect formation energies and their associated migration barriers. The size and shape distributions of the bubbles are coupled to these critical migration processes. The values of the defect formation energies, internal pressure, and migration barriers can be estimated from atomistic calculations. Complicating this picture is the destruction of He-filled voids and bubbles by subsequent radiolytic decay events. The present study concerns the construction of the necessary potential energy surfaces for the Pu-He and He-He interactions within the modified embedded atom method (MEAM). Once fully tested, the potentials will be used to estimate the He-defect formation energies and barriers to the migration of these defects for both interstitial and ...

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International Nuclear Information System (INIS)

Complete text of publication follows. We have published on the spectroscopic study on the formation of a 1:1 molecular complex of fluoranthene (F) with benzene (B) in cyclohexane and estimated the equilibrium constant K(F-B) (0.147 dm3 mol-1 at 298 K), enthalpy change DH(F-B) (-5.9 kJ mol-1) and entropy change DS(F-B) (-36 JK-1mol-1 at 298 K) for this complex formation (S. Enomoto et al., Bull. Chem. Soc. Jpn., 75 (2002) 689-693). In this study, the electronic absorption spectra have been observed for the fluoranthene derivatives in cyclohexane-benzene and/or cyclohexane-ethanol mixed solvents to investigate the weak intermolecular interactions between fluoranthene derivatives and benzene or ethanol. The electronic absorption spectra of 3-aminofluoranthene (AF) in the mixed solvent mentioned above showed isosbestic points with varying B and ethanol (E) concentrations. These observations indicate that AF forms a 1:1 molecular complex with B or E, the K(AF-B) and K(AF-E) values for these ...

British Library Electronic Table of Contents (United Kingdom)

In this study acrylonitrile-butadiene-styrene (ABS) terpolymer was reinforced with HNO3-treated short carbon fibers (HCFs). The effects of HCF concentration on the tensile properties of the composites were examined. Increasing the HCF concentration in the ABS matrix from 10 wt% to 30 wt% resulted in improved tensile strength and tensile modulus. To obtain a strong interaction at the interface, polyamide-6 (PA6) at varying concentrations was introduced into the ABS/10 wt% HCF composite. The incorporation and increasing amount of PA6 in the composites increased tensile properties of the ABS/PA6/HCF systems due to the improved adhesion at the interface, which was confirmed by the ratio of tensile strength as an adhesion parameter. These results were also supported by scanning electron microgr...

Science.gov (United States)

We introduce the temporal logic Jeagle and its supporting tool for runtime verification of Java

UK PubMed Central (United Kingdom)

The multidrug efflux transporter AcrAB-TolC is known to pump out a diverse range of antibiotics, including β-lactams. However, the kinetic constants of the efflux process, needed for the quantitative...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

In order to achieve efficient d-lactic acid fermentation from a mixture of xylose and glucose, the xylose-assimilating xylAB operon from Lactobacillus pentosus (PXylAB) was introduced into an l-lactate dehydrogenase gene (ldhL1)-deficient Lactobacillus plantarum (?ldhL1-xpk1::tkt-?xpk2) strain in which the phosphoketolase 1 gene (xpk1) was replaced with the transketolase gene (tkt) from Lactococcus lactis, and the phosphoketolase 2 (xpk2) gene was deleted. Two copies of xylAB introduced into the genome significantly improved the xylose fermentation ability, raising it to the same level as that of ?ldhL1-xpk1::tkt-?xpk2 harboring a xylAB operon-expressing plasmid. Using the two-copy xylAB integrated strain, successful homo-d-lactic acid production was achieved from a mixture of 25?g/l xylos...

Wastenet

Labeling of organic res- taurants, cantinas, etc.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

British Library Electronic Table of Contents (United Kingdom)

Interactions between cationic dye-cationic surfactant and anionic dye-cationic surfactant systems were investigated in aqueous solutions using spectrophotometric method at 288.15, 298.15, 308.15 and 318.15K. C.I. Basic Red 9 (BR9) and C.I. Acid Blue 25 (AB25) were used as cationic and anionic dyes, respectively, and hexadecyltrimethylammonium bromide (HDTMABr) was selected as cationic surfactant in this study. Although there was an interaction between the AB25 and the HDTMABr molecules, an interaction between the BR9 and HDTMABr did not occur due to the electrostatic repulsion forces. Binding constants and partition coefficients between the micellar and the bulk water phases for the AB25-HDTMABr system were calculated from the changes in absorbance values and the critical micelle concentra...

CERN Document Server

We complete the effective potential calculation of the two-loop, top/bottom Yukawa corrections to the Higgs boson masses in the Minimal Supersymmetric Standard Model, by computing the O(at^2 + at*ab + ab^2) contributions for arbitrary values of the bottom Yukawa coupling. We also compute the corrections to the minimization conditions of the effective potential at the same perturbative order. Our results extend the existing O(at^2) calculation, and are relevant in regions of the parameter space corresponding to tan(beta) >> 1. We extend to the Yukawa corrections a convenient renormalization scheme, previously proposed for the O(ab*as) corrections, that avoids unphysically large threshold effects associated with the bottom mass and absorbs the bulk of the corrections into the one-loop expression. For large values of tan(beta), the new contributions can account for a variation of several GeV in the lightest Higgs boson ...

British Library Electronic Table of Contents (United Kingdom)

The main objective of this work was to investigate the biosorption performance of unmodified and Cetylpyridinium chloride (CPC)-modified biomass of Penicillium YW 01 for Acid Blue 25 (AB 25). Maximum biosorption capacity of AB 25 onto CPC-modified biosorbent was 118.48mgg^-^1 under phosphoric-phosphate buffer with initial dye concentration of 200mgL^-^1 at 30^oC. The biosorption pattern of AB 25 onto unmodified biosorbent in aqueous solution and phosphoric-phosphate buffer was well fitted with both Langmuir and Freundlich isotherm models. While the equilibrium data of CPC-modified biosorbent in aqueous solution and phosphoric-phosphate buffer failed to fit the Freundlich isotherm model, indicating the monolayer biosorption formed onto CPC-modified biosorbent. The values of initial biosorpt...

UK PubMed Central (United Kingdom)

Pathogenic strains of Vibrio cholerae are lysogens of the filamentous phage CTXφ, which carries the genes for cholera toxin (ctxAB). We found that the titers...Full Text Available

Science.gov (United States)

To study the effects of atmospheric species on the fatigue crack growth behavior of an a+B titanium

UK PubMed Central (United Kingdom)

Despite the demonstrated clinical efficacy of CD20 monoclonal antibody (mAb) for lymphoma therapy, the in vivo mechanisms of tumor depletion remain controversial and variable. To identify the molecular...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Air conditioning of urban electric cars by Peltier effect is simulated. Advantages (noise, simplicity of construction and of regulation, good heating performances...) and disadvantages (cooling performances lower than actual compressors, actual costs...) are presented. (A.B.). 8 refs., 5 figs.

UK PubMed Central (United Kingdom)

A DNA fragment located on the 3' side of the Coxiella burnetii htpAB operon was determined by Southern blotting to exist in approximately 19 copies in the Nine Mile I genome. The DNA sequences of this...Full Text Available

International Nuclear Information System (INIS)

A #lambda#gt11 cDNA library was constructed from poly(U)-Spharose-selected Entamoeba histolytica trophozoite RNA in order to clone and identify surface antigens. The library was screened with rabbit polyclonal anti-E. histolytica serum. A 700-base-pair cDNA insert was isolated and the nucleotide sequence was determined. The deduced amino acid sequence of the cDNA revealed a cysteine-rich protein. DNA hybridizations showed that the gene was specific to E. histolytica since the cDNA probe reacted with DNA from four axenic strains of E. histolytica but did not react with DNA from Entamoeba invadens, Acanthamoeba castellanii, or Trichomonas vaginalis. The insert was subcloned into the expression vector pGEX-1 and the protein was expressed as a fusion with the C terminus of glutathione S-transferase. Purified fusion protein was used to generate 22 monoclonal antibodies (mAbs) and a mouse polyclonal antiserum specific for the E. histolytica portion of the fusion protein. ...

Energy Technology Data Exchange (ETDEWEB)

Twenty-eight measurement while drilling tools are listed in this year's MWD Comparison Tables. Updated data on tools listed last year and data on five new tools provide a convenient guide for choosing MWD systems. Future MWD technologies include sonic tools and tools that make measurements ahead of the bit. For the seventh year, Petroleum Engineer International presents the Measurement While Drilling (MWD) Tables comparing a variety of available tools from many different vendors. The 1994 Tables include two additional companies and five new MWD tools not found in last year's Tables. However, the tables should serve only as a reference source. System specifications can change rapidly as tools are refined and new technologies develop. Operators and contractors should consult designated MWD marketing ...

UK PubMed Central (United Kingdom)

The protein databank (PDB) contains high quality structural data for computational structural biology investigations. We have earlier described a fast tool (the decomp_pdb tool) for identifying and...Full Text Available

International Nuclear Information System (INIS)

Three new rare earth metal-rich compounds, Gd_6MTe_2 (M=Co, Ni) and Er_6RuTe_2, were synthesized in direct reactions between the R, R_3M, and R_2Te_3 (R=Gd, Er, M=Co, Ni, Ru). These materials all adopt the same Zr_6CoAl_2 structure type with space group P6-bar 2m (No. 189, Z=1). Single crystal structures of Gd_6CoTe_2 and Er_6RuTe_2 were determined and lattice parameters are a=b=8.3799(5), c=3.9801(4) A, and a=b=8.1473(5) A, c=3.9962(4) A, respectively. Gd_6NiTe_2 was characterized by X-ray powder diffraction; lattice parameters are a=b=8.412(2), c=3.9577(9) A. Metal-metal bonding correlations were analyzed using the empirical Pauling bond order concept.

International Nuclear Information System (INIS)

In this study, SnO2 thin films have been grown using spray pyrolysis technique on glass substrates under a substrate temperature (Ts = 440 oC). The precursors were methanol CH4O and anhydrous tin tetrachloride. XRD analyses yielded strong (1 1 0)-(1 0 1)-(2 0 0) X-ray diffraction peaks which are characteristics to tetragonal crystals. Atomic Force Microscopy (AFM) analyses showed the existence of clusters with particular pyramidal shapes. The main part of this study concerns the optical measurements of transmittance T(?) and reflectance R(?) spectra inside 250-1800 nm domain. Conjoint optical and thermal properties were deduced using the Amlouk-Boubaker Opto-Thermal Expansivity ?AB. The obtained value: ?AB ? 23.4 m3 s-1 helped situating the performance of the as-grown SnO2 compound among most known PV-T oxides like ZnO and TiO2.

Science.gov (United States)

... efforts in developing and testing prototype materials or tools and Full Development Projects to ...

Science.gov (United States)

Near-infrared spectroscopy is a convenient tool for measuring nanotube / carbonaceous impurities

Energy Technology Data Exchange (ETDEWEB)

The advent of sophisticated automation equipment and computer hardware and software is changing the way manufacturing is carried out. To compete in the global marketplace, manufacturing companies must integrate these new technologies into their factories. In addition, they must integrate the planning, control, and data management methodologies needed to make effective use of these technologies. This paper provides an overview of recent approaches to achieving this enterprise integration. It then describes, using simulation as a particular example, a new tool`s perspective of enterprise integration.

British Library Electronic Table of Contents (United Kingdom)

Amyloid precursor protein (APP), a key protein in pathogenesis of Alzheimer's disease (AD), is a type I transmembrane protein which can be cleaved by b- and g-secretase to release the amyloidogenic b-amyloid peptides (Ab) and the APP intracellular domain (AICD). While Ab has been widely believed to initiate pathogenic cascades culminating AD, the physiological functions and regulations of AICD remain elusive. In present study, endogenous AICD was demonstrated to be increased by canonical Wnt signal. Instead of due to g-secretase activity, enhanced AICD expression was found due to the increased protein stability by Wnt/b-catenin. b-Catenin was demonstrated to be an associating partner of AICD, capable of promoting AICD mediated transcriptional activity. Investigation by AICD mutants proved ...

British Library Electronic Table of Contents (United Kingdom)

Alzheimer's disease (AD) is a neurodegenerative disorder for which the research of new treatments is highly challenging. Since the fibrillogenesis of amyloid-b peptide 1-42 (Ab1-42) peptide is considered as a major cause of neuronal degeneration, specific interest has been focused on aromatic molecules for targeting this peptide. In this paper, the synthesis of selegiline-functionalized and fluorescent poly(alkyl cyanoacrylate) nanoparticles (NPs) and their evaluation for the targeting of the Ab1-42 peptide are reported. The synthetic strategy relied on the design of amphiphilic copolymers by tandem Knoevenagel-Michael addition of cyanoacetate derivatives, followed by their self-assembly in aqueous solutions to give the corresponding NPs. Different cyanoacetates were used: (i) hexadecyl cy...

British Library Electronic Table of Contents (United Kingdom)

Using the peptide hormone glucagon and Ab(1-40) as model systems, we have sought to elucidate the mechanisms by which fibrils grow and multiply. We here present real-time observations of growing fibrils at a single-fibril level. Growing from preformed seeds, glucagon fibrils were able to generate new fibril ends by continuously branching into new fibrils. To our knowledge, this is the first time amyloid fibril branching has been observed in real-time. Glucagon fibrils formed by branching always grew in the forward direction of the parent fibril with a preferred angle of 35-40degree. Furthermore, branching never occurred at the tip of the parent fibril. In contrast, in a previous study by some of us, Ab(1-40) fibrils grew exclusively by elongation of preformed seeds. Fibrillation kinetics i...

British Library Electronic Table of Contents (United Kingdom)

A type of Si3N4-based nanocomposites ceramic cutting tool material was prepared by the addition of nano-scale Si3N4W whisker and nano-scale TiN particle. Cutting performance of the Si3N4/Si3N4W/TiN nanocomposite ceramic tool in machining of cast iron was investigated in comparison with a commercial sialon ceramic tool, and the tool wear mechanism was studied. The two types of cutting tools have similar cutting performance at relatively low cutting parameters, while Si3N4/Si3N4W/TiN nanocomposite tool exhibits a better wear resistance than sialon tool at the relatively high cutting parameters. The wear of sialon ceramic cutting tool is dominated by the plastic deformation, abrasive action, microcracking, pullout of grains and chemical action at the higher cutting parameters. The higher mech...

International Nuclear Information System (INIS)

In this work, the principal continuum radiative emission processes, which occur during the penetration of ions in solids or gases, are resumed. The characteristics of the following processes are discussed: secondary electron bremsstrahlung (SEB), atomic bremsstrahlung (AB), and internuclear bremsstrahlung (INB). Recent advances of the ion channeling effects in crystal solids on the spontaneous radiative spectra are exposed. (A.C.A.S.).

British Library Electronic Table of Contents (United Kingdom)

With collaboration between chemistry, X-ray crystallography, and molecular modeling, we designed and synthesized a series of novel piperazine sulfonamide BACE1 inhibitors. Iterative exploration of the non-prime side and S2prime sub-pocket of the enzyme culminated in identification of an analog that potently lowers peripheral Ab40 in transgenic mice with a single subcutaneous dose.

UK PubMed Central (United Kingdom)

Monoclonal antibodies (mAb) to ovine T-lymphocyte molecules SBU-T8 (Maddox, Mackay & Brandon, 1985), the cytotoxic T lymphocyte, human CD8 equivalent, and SBU-T6 (Mackay et al., 1985), the immature...Full Text Available

UK PubMed Central (United Kingdom)

Using an anti-receptor mAb that blocks the attachment of echovirus 7 and related viruses (echoviruses 13, 21, 29 and 33), we have isolated a complementary DNA clone that encodes the human decay-accelerating...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundThe use of measurement tools is an essential part of good evidence-based practice; however, physiotherapists (PTs) are not always confident when selecting, administering,...Full Text Available

UK PubMed Central (United Kingdom)

DNA transposons are efficient tools in transgenesis and have therefore become popular in the analysis of the regulatory genome in vertebrates via enhancer trap screens. Here, I discuss recent progress...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

A porous tooling system was selected for the processing of Graphite/PMR-15 Polyimide laminates in thickness up to 3.2 mm. (0.125 inch). This tool system must have a reasonable strength, permeability dimensional stability, and thermal conductivity to accomplish curing at 600 F and 200 psi and 200 psi autoclave temperature and pressure. A permeability measuring apparatus was constructed and permeability vs. casting water level determined to produce tools at three different permeability levels. On these tools, laminates of 5, 11, and 22 plies (.027, .060, and 0.121 inch) were produced and evaluated by ultrasonic, mechanical, and thermal tests to determine the effect of the tool permeability on the cured laminates. All tools produced acceptable laminates at 5 and 11 plies but only the highest permeability produced acceptable clear ultrasonic C-Scans. Recommendations ...

UK PubMed Central (United Kingdom)

BackgroundMicroarray data are often used for patient classification and gene selection. An appropriate tool for end users and biomedical researchers should combine user friendliness...Full Text Available

Science.gov (United States)

IAQ Tools for Schools Program Leaders in Improving Indoor Air Quality in Schools Baldwin Union Free School District, Baldwin, NY El Paso Independent School District, El Paso,...

International Nuclear Information System (INIS)

The tool materials durability problem, in particular shock and wear resistance, has allowed to formulate a set of requirements and also to stablish the dependence between physical properties and wear. However, for understanding the nature of the process, for example determining the tribological property of the cutting tool, it is necessary to consider the atom interactions in a crystal. A theoretical study of the physical properties of cutting tool materials (W-Ti-C) with varying concentration of titanium is presented. Total and partial local electronic density for each atom in such hard solutions were calculated. (nevyjel)

Science.gov (United States)

A Java-language computer program has been written to facilitate mining of data in files in the

International Nuclear Information System (INIS)

... Formosat (Taiwan, China) 2m WorldView-1 (US) 0.5m The SIAU is using

Science.gov (United States)

... While some measures were suggested as counseling tools to guide and influence ... it be awarded as part of the NCO Evaluation Report (NCOER). ...

International Nuclear Information System (INIS)

The paper demonstrates an application of advanced decision support tools within the framework of the environmental information system of the Province of Milan. These tools include environmental simulation models, multi criteria analysis, risk analysis and environmental accounting for marketable emission permits. After describing the general structure of the system, three demonstrational case studies are introduced concerning: groundwater pollution management; atmospheric pollution management; urban environmental quality perception and management. In the conclusion, potential use of tools like the ones implemented by the province of Milan within the framework of Local Agenda 21 processes is recalled.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Science.gov (United States)

... Examples include magnetic forming tools, magnetic shielding, magnetohydrodynamic propulsion systems, and various magnetic containment ...

British Library Electronic Table of Contents (United Kingdom)

Communicating and collaborating online are becoming common requirements in education. The specialized notations and symbols necessary for some content areas where mathematical expressions are part of the conversation require that users select appropriate communication tools. The purpose of this article is to describe tools that can be used for online, asynchronous or synchronous communication involving mathematical expressions.

British Library Electronic Table of Contents (United Kingdom)

This work is focused on effect of various cooling strategies on surface roughness and tool wear during computer aided milling of soft workpiece materials. These milling operations were selected as dry milling, cool air cooling milling and fluid cooling milling. A cool air cooling system was designed and produced to cool end milling tools. Cool air was produced by a vortex tube. Annealed AISI 1050 was used as the workpiece material and cutting tool material was selected as HSS-Co8 DIN 844/BN. Optimal cutting parameters were selected according to workpiece hardness from reference catalog and kept for all tests. Tool wear and surface quality were measured for three different cooling types changing from ten minute machining time to thirty minute machining time. As a result, the surface roughne...

British Library Electronic Table of Contents (United Kingdom)

Fires and explosions have been identified as major potential hazards for Oil and Gas Floating Production Storage Offloading (FPSO) installations and pose risk to personnel, assets, and the environment. Current fire and explosion assessment (FEA) tools require physical effect modeling software and follows standards from API, ISO, and engineering practices. However, the tools are not specific to any particular system such as an FPSO, and do not provide comprehensive guidance for safety engineers to perform FEA. This paper discusses the development of a screening and comparison tool for FEA on FPSOs and the incorporation of an expert system into the tool. The results are computerized using MS Excel/VBA to provide a structured and comprehensive assessment on each equipment and module handling ...

CERN Document Server

A large hadron machine like the LHC with its high track multiplicities always asks for powerful tools that drastically reduce the large background while selecting signal events efficiently. Actually such tools are widely needed and used in all parts of particle physics. Regarding the huge amount of data that will be produced at the LHC, the process of training as well as the process of applying these tools to data, must be time efficient. Such tools can be multivariate analysis -- also called data mining -- tools. In this contribution we present the results for the application of the multivariate analysis, rule growing algorithm RIPPER on a problem of particle selection. It turns out that the meta-methods bagging and cost-sensitivity are essential for the quality of the outcome. The results are compared to other multivariate analysis techniques.

Energy Technology Data Exchange (ETDEWEB)

A new rapid solidification process machine will be able to produce eight-inch diameter by six-inch thick finished cavities at the rate of one per hour - a rate that will change the tooling industry dramatically. Global Metal Technologies, Inc. (GMTI) (Solon, OH) has signed an exclusive license with Idaho National Engineered and Environmental Laboratories (INEEL) (Idaho Falls, ID) for the development and commercialization of the rapid solidification process (RSP tooling). The first production machine is scheduled for delivery in July 2001. The RSP tooling process is a method of producing production level tooling in prototype timing. The process' inventor, Kevin McHugh, describes it as a rapid solidification method, which differentiates it from the standard spray forming methods. RSP itself is relatively straightforward. Molten metal is sprayed against the ceramic pattern, replicating the ...

Science.gov (United States)

There is an increased emphasis on hyphenated techniques such as immunoaffinity LC/MS/MS (IA-LC/MS/MS) or IA-LC/MRM. These techniques offer competitive advantages with respect to sensitivity and selectivity over traditional LC/MS and are complementary to ligand binding assays (LBA) or ELISA's. However, these techniques are not entirely straightforward and there are several tips and tricks to routine sample analysis. We describe here our methods and procedures for how to perform online IA-LC/MS/MS including a detailed protocol for the preparation of antibody (Ab) enrichment columns. We have included sample trapping and Ab methods. Furthermore, we highlight tips, tricks, minimal and optimal approaches. This technology has been shown to be viable for several applications, species and fluids from small molecules to proteins and biomarkers to PK assays. PMID:21872661

CERN Document Server

Aims. We attempt to detect starlight reflected from a hot Jupiter, orbiting the main-sequence star HD 75289Ab. We report a revised analysis of observations of this planetary system presented previously by another research group. Methods. We analyse high-precision, high-resolution spectra, collected over four nights using UVES at the VLT/UT2, by way of data synthesis. We try to interpret our data using different atmospheric models for hot Jupiters. Results. We do not find any evidence for reflected light, and, therefore, establish revised upper limits to the planet-to-star flux ratio at the 99.9% significance level. At high orbital inclinations, where the best sensitivity is attained, we can limit the relative reflected radiation to be less than e = 6.7 x 10-5 assuming a grey albedo, and e = 8.3 x 10-5 assuming an Class IV function, respectively. This implies a geometric albedo smaller than p = 0.46 and p = 0.57, for the grey albedo and the Class IV albedo shape, ...

Science.gov (United States)

t5I gU9S y`xmRv A'b9 (RW$ F]>H ?ts6@ Snnl yHl$- #|t_C 6G8@ u,H8 3($ds #~^iy { aN2s VFR@1 zs|9n] %pyNv Z{+; !C 1cs= ||8_ 6r$0j n9X 8n`@ ,FH8S hg3` TBq*p UP09 ...

Energy Technology Data Exchange (ETDEWEB)

Partial oxidation of 2-propanol was carried out on AB{sub 1-x}B`{sub x}O{sub 3} (A=Ba, B=Pb, Ce, Ti; B`=Bi, Sb and Cu) type perovskite oxides. Acetone was the major product observed on all the catalysts. All the catalysts underwent partial reduction during the reaction depending on the composition of the reactant, nature of the B site cation and the extent of substitution at B site. The catalytic activity has been correlated with the reducibility of the perovskite oxides determined from Temperature Programmed Reduction (TPR) studies. (orig.)

CERN Document Server

We review an analysis of a consistent renormalization of the top and bottom quark/squark sector of the MSSM with complex parameters (cMSSM). Various renormalization schemes are defined, analyzed analytically and tested numerically in the decays Stop_2 -> Sbottom_i H^+/W^+ (i = 1,2). No scheme is found that produces numerically acceptable results over all the cMSSM parameter space, where problems occur mostly already for real parameters. Some numerical examples for Gamma(Stop_2 -> Sbottom_1 H^+) in our preferred scheme, "m_b, A_b DRbar" are shown.

CERN Document Server

In this note, we derive from Anstee's fractional $(g,f)$-factor theorem a similar characterization for the property of all fractional $(g,f)$-factors. Let $a$ be two positive integers and $G$ a graph of order $n$ sufficiently large for $a$ and $b$. Then G has all fractional $[a, b]$-factors if the minimum degree is at least $\\delta(G)\\geq \\frac{1}{4a}((a+b-1)^2+4b)$ and every pair of non-adjacent vertices has cardinality of the neighborhood union at least $bn/(a + b)$. This lower bounds are sharp.

Science.gov (United States)

Al2O3-based ceramic is one of the most widely used materials for tools employed in hardened steel turning applications due to its high hardness, wear resistance, heat resistance and chemical stability. The objective of this work is to predict the lives of Al2O3-(W, Ti)C ceramic tools in intermittent turning of hardened AISI 1045 steel by means of damage evolution model taking into account the mechanical loading and thermal effect in the cutting process. A damage evolution model analyzing the RVE with uniformly distributed interacting cracks is constructed based on micromechanics. The calculated results of the proposed damage evolution model are compared with the lives of two kinds of Al2O3-(W, Ti)C ceramic tools obtained through experiments. It is found that the proposed model can be used to predict the lives of the ceramic cutting tools in intermittent turning operation.

Energy Technology Data Exchange (ETDEWEB)

The enclosed document describes a conceptual decision tool (hereinafter, Tool) for determining applicability of and for optimizing air sparging systems. The Tool was developed by a multi-disciplinary team of internationally recognized experts in air sparging technology, lead by a group of project and task managers at Parsons Engineering Science, Inc. (Parsons ES). The team included Mr. Douglas Downey and Dr. Robert Hinchee of Parsons ES, Dr. Paul Johnson of Arizona State University, Dr. Richard Johnson of Oregon Graduate Institute, and Mr. Michael Marley of Envirogen, Inc. User Community Panel Review was coordinated by Dr. Robert Siegrist of Colorado School of Mines (also of Oak Ridge National Laboratory) and Dr. Thomas Brouns of Battelle/Pacific Northwest Laboratory. The Tool is intended to provide guidance to field practitioners and environmental managers for evaluating the applicability and ...

British Library Electronic Table of Contents (United Kingdom)

Residual stresses are present in engineering components as an unintended consequence of manufacturing processes, but they are also deliberately introduced to beneficial effect during surface engineering procedures. Plasma nitriding is a process of particular importance for forming tools and dies, giving significant advantages in wear, and fatigue resistance through the generation of near-surface compressive residual stresses. A precise knowledge of the level and distribution of residual stresses that exist in engineering components is necessary for an accurate design and prediction of a component's fatigue resistance. However, measurement of residual stresses is not always possible, which is especially true for forming tools. Therefore, other methods for residual stress evaluation and pred...

Science.gov (United States)

Feb 14, 1992 ... Almond Magic Chef elec cooktop, 30" x 21",. Woodworking tools, chisels, clamps, worm. '89 Toyota PU chrome bumper, $75; Neiman ...

British Library Electronic Table of Contents (United Kingdom)

This article presents a hands-on web-based activity motivated by the relation between human health and ozone pollution in California. This case study is based on multivariate data collected monthly at 20 locations in California between 1980 and 2006. Several strategies and tools for data interrogation and exploratory data analysis, model fitting and statistical inference on these data are presented. All components of this case study (data, tools, activity) are freely available online at: http://wiki.stat.ucla.edu/socr/index.php/SOCR_MotionCharts_CAOzoneData. Several types of exploratory (motion charts, box-and-whisker plots, spider charts) and quantitative (inference, regression, analysis of variance (ANOVA)) data analyses tools are demonstrated. Two specific human health related questions...

Science.gov (United States)

The Seismic Risk Explorer, an extension for ArcGIS Desktop developed by cedim AG, is a tool for computing the seismic risk, i.e. damage on residential buildings and thereby caused monetary losses for earthquake scenarios. It is based on the research results of the CEDIM (Center for Disaster Management and Risk Reduction Technology) research center, located at the Karlsruhe Institute of Technology (KIT) and the GeoForschungsZentrum (GFZ) in Potsdam. With this software tool seismic scenarios can be simulated for a given magnitude, depths and location. The seismic intensity, the resulting mean damage ratio for residential buildings and the seismic risk, expressed as the monetary loss caused by an earthquake can be computed downscaled to communities, postcode areas or even single buildings. Interested end-users are especially insurance companies, but also public authorities which may use the tool for risk management issues.

International Nuclear Information System (INIS)

English 1 Feb 2009 [1 p.] United Kingdom Andelman, S Kins, Nick

Science.gov (United States)

Fast automated analysis of hyperspectral imagery can inform ... hyperspectral image analysis. .... atmospheric correction with the Crism Analysis Tool [11]. ...

UK PubMed Central (United Kingdom)

This paper focuses on the Internet as a tool for enhancing behavior and lifestyle changes to reduce the burden of cancer at a population level. The premise of this paper is that the Internet...Full Text Available

Science.gov (United States)

Inventory Project home page Reports, Posters, Presentations Internet Tools - Digital Libraries, IMS's Maps, Aerial Photographs Meetings & Conferences Photo Tours - all...

International Nuclear Information System (INIS)

English Sep 2008 p. 56-57 International Atomic Energy Agency (IAEA)

UK PubMed Central (United Kingdom)

Background: The nail gun is a commonly utilized tool in carpentry and construction. When used properly with appropriate safety precautions, it can facilitate production and boost efficiency;...Full Text Available

Science.gov (United States)

test bed (ADTT) tools technology. Glenn. Research. Center: Aircraft icing training video for regional and cor- porate pilots. Numerical propulsion ...

Science.gov (United States)

Mar 2, 2010 ... The NASA/JPL Education Office works with educators -- both classroom teachers and informal educators -- to provide tools, resources and ...

CERN Document Server

This paper is a greatly expanded version of a talk I gave in April 2009 at KunenFest. It describes Ken's work in algebra, particularly using automated deduction tools.

Science.gov (United States)

Jan 22, 2011 ... dc.description.abstract, The progress in the development of a surface analysis tool based on the excitation of characteristic luminescence ...

Science.gov (United States)

Inventory Project home page Reports, Posters, Presentations Internet Tools - Digital Libraries, IMS's Maps, Aerial Photographs Meetings & Conferences Photo Tours - all...

Science.gov (United States)

... Grant support: National Cancer Institute Center grant CA 16087 and National Cancer Institute grant CA091892, Department of Defense grant ...

UK PubMed Central (United Kingdom)

AbstractThe elucidation of the human and mouse genome sequence and developments in high-throughput genome analysis, and in computational tools, have made it possible to profile entire...Full Text Available

Science.gov (United States)

Hampton, Haydee, Northern Arizona University. Hanan, Niall, South Dakota State University. Hanley, Kevin, University of New Hampshire ...

UK PubMed Central (United Kingdom)

This paper presents a new approach to improve the in silico modeling of ultrasound transducer arrays. While current simulation tools accurately predict the theoretical element...Full Text Available

International Nuclear Information System (INIS)

The proactive protection measures and the traditional passive security protection tools are complementarities each other. It also can supply the conventional network security protection system and enhance its capability of the security protection. Based upon sorts of existing network security technologies, this article analyses and summarizes the technologies, functions and the development directions of some key proactive network security protection tools. (authors)

Energy Technology Data Exchange (ETDEWEB)

This report documents the evaluation of risks associated with environmental restoration activities at Brookhaven National Laboratory using two tools supplied by DOE to provide a consistent set of risk estimates across the DOE complex: Risk Data Sheets (RDS) and Relative Risk Ranking. The tools are described, the process taken characterized, results provided and discussed. The two approaches are compared and recommendations provided for continuing improvement of the process.

Energy Technology Data Exchange (ETDEWEB)

The primary purpose of the Rocky Flats Field Office of the US Department of Energy is to decommission the entire plant. In an effort to improve the basis and the accuracy of the future decommissioning cost, Rocky Flats has developed a powerful but easy-to-use tool to determine budget cost estimates to characterize, decontaminate, and demolish all its buildings. The parametric cost-estimating tool is called the Facilities Disposition Cost Model (FDCM).

Energy Technology Data Exchange (ETDEWEB)

While underground power transmission lines have become to use CV cables as the mainstream, existing facilities still use OF cables. Factors of OF cable deterioration include heat cycles during operation and surge intrusion. As a method to diagnose this deterioration in insulation, characteristics tests are performed by collecting insulation oil in a cable connection box. The insulation oil collection work has been done conventionally with the power line stopped to prevent danger from induction voltage. A power uninterruptible oil collection tool was developed recently. The tool consists mainly of an insulator made of epoxy resin, wherein a connection box connector is rotated and loosened by operating an insulating operation rod, with the structure not contacted directly with metallic sheath, so that insulation oil can go through the oil collecting tool and gets collected. Discussions were given on the ...

International Nuclear Information System (INIS)

A model designed to evaluate the cost-effectiveness of the use of robotics and remote tooling in achieving reduction of occupational exposure at nuclear installations is presented. The operational cost saving of implementing dose reduction action is introduced as a key parameter. Through specific example, a partial demonstration of the model is given. (author).

Energy Technology Data Exchange (ETDEWEB)

The Kadomtsev-Petviashvili equation describes nonlinear dispersive waves which travel mainly in one direction, generalizing the Korteweg-de Vries equation for purely uni-directional waves. In this Letter we derive an improved KP-equation that has exact dispersion in the main propagation direction and that is accurate in second order of the wave height. Moreover, different from the KP-equation, this new equation is also valid for waves on deep water. These properties are inherited from the AB-equation (E. van Groesen, Andonowati, 2007 ) which is the unidirectional improvement of the KdV equation. The derivation of the equation uses the variational formulation of surface water waves, and inherits the basic Hamiltonian structure.

British Library Electronic Table of Contents (United Kingdom)

The T cell receptor is a fundamental mediator of the adaptive immune responses, since TR ab on T cells recognize foreign structures (peptides derived from processed antigens) bound to the major histocompatibility complex (MHC) on APC cells. In the present study, we report the cloning of six TRB chains cDNA sequences from gilthead sea bream (Sparus aurata), a fish of high economical impact in South Mediterranean aquaculture. The V-BETA domains have the canonical features of known teleost and mammalian TR V-BETA domains and have been divided in four different subgroups. A multiple alignment of the six sea bream TRB chains with other known TRB sequences was assembled and showed the conservation of the four cysteine residues involved in disulphide bonds and of some amino acids with an importan...

Energy Technology Data Exchange (ETDEWEB)

Site occupancies in three C15-structured AB{sub 2}(X) Laves phases have been determined by Atom Location by CHanneling Enhanced MIcroanalysis (ALCHEMI). In NbCr{sub 2}(V), the results were consistent with exclusive site occupancies of Nb for the A sublattice and Cr and V for the B sublattice. The B-site occupancy of V is not expected from atom size effects alone. In NbCr{sub 2}(Ti), the results were consistent with Ti partitioning mostly to the A sites with some anti-site defects likely. In HfV{sub 2}(Nb), the results were consistent with Nb partitioning between the A and B sites. The results of the ALCHEMI analyses of these ternary C15 Laves phase materials will be discussed with respect to previously determined phase diagrams and first-principles total energy and electronic structure calculations.

British Library Electronic Table of Contents (United Kingdom)

Olfactory memory dysfunctions were investigated in the triple-transgenic murine model of Alzheimer's disease (3x Tg-AD). In the social transmission of food preference test, 3x Tg-AD mice presented severe deficits in odor-based memory, without gross changes in general odor-ability. Ab and tau immunoreactivity was not observed in the primary processing regions for odor, the olfactory bulbs (OBs), whereas marked immunostaining was present in the piriform, entorhinal, and orbitofrontal cortex, as well as in the hippocampus. Our results suggest that the impairment in olfactory-based information processing might arise from degenerative mechanisms mostly affecting higher cortical regions and limbic areas, such as the hippocampus.

Energy Technology Data Exchange (ETDEWEB)

The magnetic properties of diluted spinels Zn{sub 1-x}M{sub x}Fe{sub 2}O{sub 4} (M = Mg, Ni) systems have been studied by mean field theory, probability law and high-temperature series expansions method in the range 0 {<=} x {<=} 1. The exchange interactions are calculated by the first and second theory, respectively. The magnetic phase diagrams of Zn{sub 1-x}M{sub x}Fe{sub 2}O{sub 4} (M = Mg, Ni) are calculated by the high-temperature series expansions, combined with the Pade approximants method. The critical exponent associated with the magnetic susceptibility ({gamma}) is deduced.

British Library Electronic Table of Contents (United Kingdom)

Background: Thyroid-stimulating autoantibodies (TSAb) bind to the thyrotropin receptor (TSHR) extracellular domain, or ectodomain (ECD), comprising a leucine-rich repeat domain (LRD) linked by a hinge region to the transmembrane domain (TMD). The LRD (residues 22???260; signal peptide 1???21) contains two disulfide-bonded loops at its N-terminus. In the crystal structure of the isolated LRD complexed with human TSAb monoclonal antibody (mAb) M22, N-terminal disulfide loop 1 (residues 22???30) could not be determined because of crystal disorder. Nevertheless, present crystal structure data are interpreted to exclude a role for the LRD N-terminal disulfide loops in the TSAb epitope(s), contradicting prior functional evidence of a role for these loops in TSAb function. Materials and Methods: ...

Energy Technology Data Exchange (ETDEWEB)

The emission of air pollutants from road vehicles is the most significant source of air pollution in towns. The chemical composition of these pollutive substances is dependent on the fuel, the type of vehicle and the character of the traffic system. The pollution concentration was measured, (nitrogen oxides and carbon monoxide) in relation to each type of vehicle, in four streets in the Copenhagen area. The system of measurement used was the ''Operational Street Pollution Model'' (OSPM). Results are presented in the form of tables and charts. (AB) 11 refs.

International Nuclear Information System (INIS)

The new nonlinear optical crystal Rb3V5O14 has been synthesized by solid state reaction and characterized by single-crystal X-ray diffraction, IR and thermogravimetric analysis. The crystal Rb3V5O14 crystallizes in the trigonal system with space P31m (No. 157), a=b=8.7134(12) A, c=5.2807(11) A and ?=90o, ?=90o, ?=120o, Z=1, ?=3.516 g/cm3. It is a layered structure that is very flat and strongly parallel to c. The V5O14 layer structure consists of corner-linked square and triangular pyramids. The layers are separated by Rb+ ions, which fit equally well on the V5O14 layer. The Kurtz powder SHG measurement, using 1064 nm radiation, showed that the second-harmonic generation efficiency of Rb3V5O14 is about two times that of KDP. -- Graphical abstract: The new nonlinear optical crystal Rb3V5O14 has been synthesized by solid state reaction and characterized by single-crystal X-ray diffraction, IR and thermogravimetric analysis. The crystal Rb3V5O14 crystallizes in the ...

International Nuclear Information System (INIS)

Radioisotopes of Pb(II) have been of some interest in radioimmunotherapy and radioimmunoimaging (RII). However, the absence of a kinetically stable bifunctional chelating agent for Pb(II) has hampered its use for these applications. "2"0"3Pb (T_1_/_2=52.02 h) has application potential in RII, with a #gamma#-emission that is ideal for single photon emission computerized tomography, whereas "2"1"2Pb (T_1_/_2=10 h) is a source of highly cytotoxic #alpha#-particles via its decay to its "2"1"2Bi (T_1_/_2=60 min) daughter. The synthesis of the novel bifunctional chelating agent 2-(4-isothiocyanotobenzyl)-1,4,7,10-tetraaza-1,4,7,10-tetra-(2-carbamoyl methyl)-cyclododecane (4-NCS-Bz-TCMC) is reported herein. The Pb[TCMC]"2"+ complex was less labile to metal ion release than Pb[DOTA]"2"- at pH 3.5 and below in isotopic exchange experiments. In addition to increased stability to Pb"2"+ ion release at low pH, the bifunctional TCMC ligand was found to have many other advantages over the ...

Science.gov (United States)

The complexity and diversity of the microbial communities in biogranules from an upflow anaerobic sludge blanket (UASB) bioreactor were determined in response to short-term changes in substrate feeds. The reactor was fed simulated brewery wastewater (SBWW) (70% ethanol, 15% acetate, 15% propionate) for 1.5 months (phase 1), acetate / sulfate for 2 months (phase 2), acetate-alone for 3 months (phase 3), and then a return to SBWW for 2 months (phase 4). Performance of the reactor remained relatively stable throughout the experiment as shown by COD removal and gas production. 16S rDNA, methanogen-associated mcrA and sulfate reducer-associated dsrAB genes were PCR amplified, then cloned and sequenced. Sequence analysis of 16S clone libraries showed a relatively simple community composed mainly of the methanogenic Archaea (Methanobacterium and Methanosaeta), members of the Green Non-Sulfur (Chloroflexi) group of Bacteria, followed by fewer numbers of Syntrophobacter, ...

Energy Technology Data Exchange (ETDEWEB)

Calls for containers to transport compressed natural gas, and a ship or barge to house some 200 employees in the Terra Nova offshore oilfield while the oil field's floating production, storage and offloading (FPSO) system is undergoing a major overhaul, are attracting attention on Canada's east coast offshore oilpatch. The FPSO is located offshore, 350 km east of St. John's, Newfoundland. Petro-Canada, operators of the FPSO anticipate that by having all required personnel nearby, the total shutdown time for the overhaul could be minimized. The CNG container was designed by Trans Ocean Gas Inc. in response to an invitation by Husky Oil and Petro-Canada, the White Rose field partners. Trans Ocean Gas strongly believes that CNG will become the technology of choice for getting natural gas ashore and to markets from stranded hydrocarbon pools in Atlantic Canada and the rest of the world where pipeline systems would be too expensive to build and maintain. Trans ...

International Nuclear Information System (INIS)

The new industrial political tools based on the sustainable development of productive activities, and originating at the Rio Conference in 1992, late introduced by the EU, the Government and voluntary organizations (ISO, CEM, UNI) are gradually entering the market, thereby underling their effect in terms of industrial competitiveness. The main tools were examined in the report and mostly refer to the voluntary ones which, in surpassing the 'command and control' logic, increasingly tend to get close to traditional fiscal, tariff and financial ones. Voluntary agreements, environmental management systems (EMAS, norme ISO 14001), the risk prevention systems (UNI 10617), certification (Ecolabel, ISO 14040) and environment communication tools (environment balance sheet, environmental report, environmental statement) are synthetically described.

International Nuclear Information System (INIS)

Colorectal cancer (CRC) is the most common cause of cancer death among Canadian non-smokers. Each year about 21,500 Canadians are diagnosed with CRC. Ninety percent of cases occur in people aged 50 years or older. An estimated 4,800 Canadian men and 4,100 Canadian women die each year from the disease. About 75% of all new CRC cases arise in people with no known risk factors. Computed tomography colonography (CTC), a cross-sectional imaging examination that permits complete structural examination of the colon, shows promise as a tool for CRC screening. This article reviews the rationale for CRC screening, currently recommended Canadian and American screening guidelines and screening tools, and current evidence supporting CTC as a CRC screening tool and its advantages over conventional screening methods. (author)

UK PubMed Central (United Kingdom)

BackgroundA common approach to understanding the genetic basis of complex traits is through identification of associated quantitative trait loci (QTL). Fine mapping QTLs requires...Full Text Available

UK PubMed Central (United Kingdom)

Virtually all biomedical research makes use of a relatively small pool of laboratory-adapted, inbred, isogenic stocks of mice. Although the advantages of these models are many, there are a number of...Full Text Available

UK PubMed Central (United Kingdom)

Transposon-based integration systems have been widely used for genetic manipulation of invertebrate and plant model systems. In the past decade, these powerful tools have begun to be used in...Full Text Available

UK PubMed Central (United Kingdom)

In recent years RNA interference (RNAi) has rapidly become the most widely used tool for gene knockdown due to its high specificity and potency. RNAi is an evolutionarily conserved mechanism...Full Text Available

UK PubMed Central (United Kingdom)

Lists of reportable conditions and case definitions are important tools for epidemiologic surveillance. As part of an initiative to encourage occupational disease surveillance systems linked to intervention...Full Text Available

UK PubMed Central (United Kingdom)

SummaryAgeing is a complex, challenging phenomenon that will require multiple, interdisciplinary approaches to unravel its puzzles. To assist basic research on ageing, we developed...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundAcute lower respiratory infection (ALRI) is a major cause of hospitalization for children in China, while the etiological diagnosis of ALRI remains a challenge. This study...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Deuterated lipoxygenase and cyclooxygenase derivatives of eicosatetraenoic acid (arachidonic acid) and their metabolites are indispensable tools for organic trace analysis, biomedical studies, and mechanistic investigations on the corresponding endogenous (unlabelled) eicosanoids. Methods for the preparation of deuterated eicosanoids are reviewed.

UK PubMed Central (United Kingdom)

We have constructed a deletion-mutant rabies virus encoding EGFP and find it to be an excellent tool for studying detailed morphology and physiology of neurons projecting to injection sites...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundEukaryotic DNA replication is regulated at the level of large chromosomal domains (0.5–5 megabases in mammals) within which replicons are activated relatively synchronously....Full Text Available

UK PubMed Central (United Kingdom)

Previous studies on knowledge of HIV transmission and prevention have used surveys. This study used the question box method to create a safe environment for collecting information on knowledge...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundQuality of Life measurements are necessary tools for effectively evaluating health services. In the population of patients afflicted with war-related blindness in Iran,...Full Text Available

UK PubMed Central (United Kingdom)

Protein modifications such as phosphorylation are often studied by two-dimensional gel electrophoresis since the perturbation in the protein’s pI value is readily detected by this method....Full Text Available

UK PubMed Central (United Kingdom)

The analysis of individual molecules is evolving into an important tool for biological research, and presents conceptually new ways of approaching experimental design strategies. However, more...Full Text Available

UK PubMed Central (United Kingdom)

The looming potential of deformable alignment tools to play an integral role in adaptive radiotherapy suggests a need for objective assessment of these complex algorithms. Previous studies in this area...Full Text Available

UK PubMed Central (United Kingdom)

Large quantity of reliable protein interaction data are available for model organisms in public depositories (e.g., MINT, DIP, HPRD, INTERACT). Most data correspond to experiments with the proteins...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The objective of this program is to tool-harden and make commercially available an existing wireless MWD tool to reliably operate in an air, air-mist, or air-foam environment during Appalachian Basin oil and gas directional drilling operations in conjunction with downhole motors and/or (other) bottom-hole assemblies. The application of this technology is required for drilling high angle (holes) and horizontal well drilling in low-pressure, water sensitive, tight gas formations that require air, air-mist, and foam drilling fluids. The basic approach to accomplishing this objective was to modify GEC's existing electromagnetic (e-m) CABLELESS''{trademark} MWD tool to improve its reliability in air drilling by increasing its tolerance to higher vibration and shock levels (hardening). Another important aim of the program is to provide for continuing availability of the resultant ...

Energy Technology Data Exchange (ETDEWEB)

The development of a computational intelligent tools based on neural network to identify commercial losses or fraud (theft energy), considering information from a database electric utility, is presented.

UK PubMed Central (United Kingdom)

We present a methodology and database mediator tool for integrating modern knowledge-based systems, such as the Stanford EON architecture for automated guideline-based decision-support, with legacy...Full Text Available

UK PubMed Central (United Kingdom)

Somatic cell nuclear transfer or therapeutic cloning has provided great hope for stem cell-based therapies. However therapeutic cloning has been experiencing both ethical and technical difficulties....Full Text Available

UK PubMed Central (United Kingdom)

In vivo two-photon imaging through the pupil of the primate eye has the potential to become a useful tool for functional imaging of the retina. Two-photon excited fluorescence images...Full Text Available

UK PubMed Central (United Kingdom)

Linking biological samples found at a crime scene with the actual crime event represents the most important aspect of forensic investigation, together with the identification of the sample donor. While...Full Text Available

Science.gov (United States)

MWo = average molecular weight of fuel est. 105 g/mole for gasoline est. 165 g/mole for Jet fuel est. 230 g/mole for diesel fuel MWX = molecular weight of selected chemical...

UK PubMed Central (United Kingdom)

BackgroundThere is an ever increasing rate of data made available on genetic variation, transcriptomes and proteomes. Similarly, a growing variety of bioinformatic programs are becoming...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundOsteoporosis affects over 200 million people worldwide, and represents a significant cost burden. Although guidelines are available for best practice in osteoporosis, evidence...Full Text Available

UK PubMed Central (United Kingdom)

The aim of this study is to develop an Automatic Post-processing Tool for four-dimensional (4D) treatment planning (APT4D) that enables the user to perform some necessary procedures related...Full Text Available

UK PubMed Central (United Kingdom)

DNA barcodes linked to genetic features greatly facilitate screening these features in pooled formats using microarray hybridization, and new tools are needed to design large sets of barcodes to allow...Full Text Available

UK PubMed Central (United Kingdom)

The use of spatially referenced data in cancer studies is gaining in prominence, fueled by the development and availability of spatial analytic tools and the broadening recognition of the linkages between...Full Text Available

UK PubMed Central (United Kingdom)

Communication problems have been implicated in many safety and quality issues, but tools to examine communication networks and their impact on patient outcomes are only beginning to become available....Full Text Available

Science.gov (United States)

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 me...

Science.gov (United States)

This paper describes the development of an interactive internet-based cost-estimating tool for commonly used urban storm runoff best management practices (BMP), including: retention and detention ponds, grassed swales, and constructed wetlands. The paper presents the cost data, c...

UK PubMed Central (United Kingdom)

Adjuvant therapy aims to prevent outgrowth of residual disease but can induce serious side effects. Weighing conflicting treatment effects and communicating this information with patients is not elementary....Full Text Available

UK PubMed Central (United Kingdom)

The identification of MHC class II restricted peptide epitopes is an important goal in immunological research. A number of computational tools have been developed for this purpose, but there is a lack...Full Text Available

Science.gov (United States)

Scheduling is a stochastic process performed by production rules. In .... activated, which causes the available goal queue size to be exceeded, then the first goal to ...... when in doubt turn toward the terminal or when in doubt go ...

CERN Document Server

Web portals are nowadays very popular. This type of web sites let users to share information, request advice or help in a particular field, and furthermore allow them to create and extend sites content. Combined with instant messaging systems, used to send messages or files instantaneously to a user or a group of users, and with various kinds of chat programs, which connect two or more individuals simulating a conversation, it is now possible to create "web communities". In this paper we present the opensource tools used to create the "Grid Support Community" of the National Institute for Nuclear Physics in Italy.

International Nuclear Information System (INIS)

The Regulation 761/2001 EMAS (Environmental Management and Audit Scheme), introduced by the 1836/93 Community regulation, is one of the tools activated by the European Union in order to apply the 5. and 6. Community Environmental Programme, in the field of firm-environment interactions at first (overcoming the old Command and Control logic), then by extending its applicability to ali Organisations. EMAS is a voluntary tool that enables Organisations to evaluate their own interaction with the Environment, to plan and check the yearly improvement of their environmental performance, providing the public documented relevant information. The report illustrates the procedure far applying this regulation, its implementation and new application trends in Italy and the advantages far firms.

British Library Electronic Table of Contents (United Kingdom)

Abstract Over the last decade, the environmental sciences have witnessed an incredible movement towards the utilization of high-throughput molecular tools that are capable of detecting simultaneous changes of hundreds, and even thousands, of molecules and molecular components after exposure of organisms to different environmental stressors. These techniques have received a great deal of attention because they not only offer the potential to unravel novel mechanisms of physiological and toxic action but are also amenable to the discovery of biomarkers of exposure and effects. In this article, we review the state of knowledge of one of these tools in ecotoxicological research: proteomics. We summarize the state of proteomics research in fish, and follow with studies conducted with aquatic in...

British Library Electronic Table of Contents (United Kingdom)

For reliable operation and the optimization of production, industrial fermentation processes require appropriate tools for monitoring the process in real time. This work presents the structure and operation of a soft sensor for the on-line monitoring of biomass and product concentration during salinomycin and bacitracin fermentation in an industrial, 80-m^3 batch reactor; moreover it provides a tool for evaluation of batch production verified in industrial application. The process estimation algorithm consists of decoupled growth and product models, which ensures an unbiased convergence of the estimator and the robustness of the model. The production of secondary metabolites is described with a non-structured model upgraded with a variable forgetting factor that demonstrated a successful e...

Energy Technology Data Exchange (ETDEWEB)

The General Purpose Light Source VME module is an integral part of every front-end micro in the NSLS control system. The board incorporates features such as a video character generator, clock signals, time-of-day clock, a VME bus interrupter and general-purpose digital inputs and outputs. This module serves as a valuable diagnostic and real-time display tool for the micro development as well as for the final operational systems. This paper describes the functions provided by the board for the NSLS micro control monitor software.

CERN Document Server

The tips and tools in Excel Hacks include little known backdoor" adjustments for everything from reducing workbook and worksheet frustration to hacking built-in features such as pivot tables, charts, formulas and functions, and even the macro language. This resourceful, roll-up-your-sleeves guide shows you new ways to make Excel do things--from data analysis to worksheet management to import/export--that you never thought possible. Excel Hacks increases productivity with Excel and gives you hours of "hacking" enjoyment along the way. "

Science.gov (United States)

The dynamic response characteristics of the VAWT rotor are important factors governing the safety and fatigue life of VAWT systems. The principal problems are the determination of critical rotor speeds (resonances) and the assessment of forced vibration response amplitudes. The solution to these problems is complicated by centrifugal and coriolis effects which can have substantial influence on rotor resonant frequencies and mode shapes. This paper will describe and discuss the primary tools now in use at Sandia National Laboratories for rotor analysis. These tools include a lumped springmass model (VAWTDYN) and also finite-element based approaches. The discussion will center on the accuracy and completeness of current capabilities and plans for future research.

British Library Electronic Table of Contents (United Kingdom)

This paper will track the design and results of an injection molding tool developed to manufacture microfluidic chips. The mold design and injection molding process was complicated by the presence of integrated capillary fluidic interconnects. We determined that design of the runner and gate system responsible for delivering molten plastic to the cavity had a significant impact on the quality of parts produced by the mold and the size of the process window. Numerical results confirm our findings that reducing gate lengths and increasing part thickness dramatically improved the filling profile and lowered injection pressures by 37%. Finally, the influence of gate location on part shrinkage is analyzed and discussed.

Energy Technology Data Exchange (ETDEWEB)

The Linac Coherent Light Source (LCLS) will be the world's first x-ray free-electron laser (FEL). To ensure the vitality of FEL lasing, a longitudinal feedback system is required together with other diagnostics. In this paper, we study the possibility of using Coherent Synchrotron Radiation (CSR) from the chicane as a diagnostic tool for bunch length feedback. Studies show that CSR is a good candidate, even for a non-Gaussian, double-horn longitudinal charge distribution as in the LCLS. We further check the possibility for detecting possible microbunching.

Energy Technology Data Exchange (ETDEWEB)

Mixed-convection phenomena can occur within liquid-dominated geothermal reservoirs due to interactions of injected flows, or ground-water flows, with the buoyancy-induced fluid motion. This problem was studied experimentally and numerically for the case of opposing flows about a vertical heat source in a liquid-saturated porous medium. The ratio of the Rayleigh number (Ra) to the Peclet number (Pe) was identified as the nondimensional parameter which characterizes the relative influence of buoyancy-driven to pressure-gradient-driven fluid motion. The transition from mixed to forced convection was numerically determined to be (Ra/Pe) approx. = -0.5, where the minus sign denotes superimposed downflow. Agreement between measured and predicted thermal-field results showed that the finite-element code of Gartling and Hickox (1982 a,b) can be used to model low-temperature (single-phase) geothermal reservoirs throughout the natural, mixed, and forced convection regimes. 9 ...

Energy Technology Data Exchange (ETDEWEB)

The BMW four-cylinder two-valve engine was first launched in September 1987 as a 1.8 l engine and was described in detail in [1]. After initial optimisation for model year 94, four years later the engine has undergone a complete technical revision. From model year 98, the four-cylinder two-valve engine with appropriate exhaust emission technology will satisfy the EU3 class for exhaust emissions. (orig.) [Deutsch] Der BMW Vierzylinder-Zweiventilmotor wurde im September 1987 als 1,8-l-Motor erstmals vorgestellt und in [1] ausfuehrlich beschrieben. Nach einer ersten Optimierungsueberarbeitung zum Modelljahr 1994 wurde nun eine grundlegende technische Ueberarbeitung vorgenommen. Der Vierzylindermotor mit Zweiventiltechnik erfuellt als Antriebsaggregat in Verbindung mit einer entsprechenden Abgastechnik bereits ab Modelljahr 1998 die EU 3-Stufe fuer Abgasemissionen. (orig.)

International Nuclear Information System (INIS)

A new three-dimensional treatment planning system (TPS) based on convolution/superposition algorithms (TMS-Radix from HELAX AB, Uppsala, Sweden) was recently installed at the University Hospital in Lund. The purpose of the present study was to design a quality assurance and acceptance testing programme to meet the specific characteristics of this convolution model. The model is based on parametrization of a non-measurable quantity - the polyenergetic pencil beam. However, the verification of the treatment planning model is still dependent on numerous comparisons of measured depth-doses and dose profiles. The test programme was divided in two basic parts: (i) model implementation and beam data consistency and (ii) model performance and limitations in special situations. The first part was scheduled for all photon beam qualities available before they could be used for clinical treatment planning. The second part was performed for selected energies only. The results ...

CERN Document Server

The origin of life and the origin of the universe represent two of the most important problems of science. Both are resolved by hydro-gravitational dynamics (HGD) cosmology (Gibson 1996, Schild 1996, Gibson 2009ab), which predicts frozen primordial hydrogen-helium gas planets in clumps as the dark matter of galaxies. Merging Earth-mass planets formed stars, moons and comets to incubate and cosmically seed the first life. Cometary panspermia (Hoyle and Wickramasinghe 1981, 1982; Wickramasinghe et al. 2009) occurs naturally by HGD mechanisms. Comets and moons are fragments from mergers of stardust covered frozen gas planets in their step-wise growth to star mass. Supernovae from stellar over-accretion of planets produce stardust (C, N, O, P etc.) chemical fertilizer. Planets collect this infected radioactive dust gravitationally, to provide liquid water domains in contact with life nutrients seeded with life prototypes. The first mutating, evolving, life from HGD ...

International Nuclear Information System (INIS)

The possibility of Pt-Cr surface alloys formation on Pt(0 0 1) was investigated and their magnetism was calculated by the full-potential linearized augmented plane wave (FLAPW) method with eight different atomic configurations. The most stable structure was calculated to be the Pt-segregated L1_2 ferromagnetic surface alloy. A_3B types (L1_2 or D0_2_2) were more stable compared to AB types (L1_0). It implies that the A_3B type surface alloys may be formed when depositing a monolayer of Cr on Pt(0 0 1). It was found from the total energy calculations that there exists a strong tendency of the Pt segregation. The segregation further stabilizes the surface alloy significantly. The work function of the most stable surface alloy was calculated to be 6.02 eV and the magnetic moment of the surface Cr was much enhanced to 3.3 #mu# _B. It is a quite interesting finding that the coupling between Cr and Pt atoms on the surface plane is ferromagnetic in the Pt-segregated L1_2 ...

Energy Technology Data Exchange (ETDEWEB)

The aim was to investigate conditions relating to the substitution of natural gas for part of the amount of cinders previously used as fuel in an existing cupola furnace used in an iron foundry. The process of retrofitting is described. The principle solution is that four gas burners are placed symmetrically around the furnace immediately above the melting zone. They are mounted in separate fire boxes in such a way that they point downwards in order to prevent the fire box being filled with materials from the furnace, which would cause damage to the burners. The burners are continuously controlled to produce an output of 720 - 2620 kW and with 0.5 - 1.5 excess air. This solution was successful although it was found necessary (in order to achieve a satisfactory quality of resulting molten material) to add extra cinders to the furnace resulting in a reduction of only 9% of total cinders used, instead of the hoped-for 15%. The melting temperature was stabilized to ca. 1518 degrees ...

International Nuclear Information System (INIS)

Inner ring structures are observed in about one quarter of all lenticular or spiral galaxies. Statistics of the relative frequencies of the pure ring (r) and broken ring (rs) varieties in the Second Reference Catalogue (RC2) among the different families (A, AB, B) of lenticular (L) and spiral (S) galaxies at different stages (T) along the revised Hubble sequence are presented; selection effects dependent on classification weight, apparent diameter and axis ratio are discussed. Comparisons of ring diameters D/sub r/ listed in the (First) Reference Catalogue (RC1) with independent measurements of 43 barred systems by Kormendy show good systematic agreement with a standard deviation sigma_1_2(D/sub r/) = 0'.10 and individual relative mean errors sigma(D/sub r/)/ < D/sub r/ > approx. = 5%. Axis ratios are also in good agreement with sigma_1_2(b/a) = 0.06. Comparisons of axis ratios of rings and parent galaxies show systematic trends dependent on stage T; in ...

Energy Technology Data Exchange (ETDEWEB)

Under the new name of ``geothermal heat pump``, ground-source heat pumps are currently high in demand in Northern America. In sectors characterized by heating and cold air demand, their advantages can be exploited to the full. For Germany, the end-use-energy substitution potential of geothermal heat pumps has been estimated at 1310-1470 PJ annually. Whether this potential can actually be exploited depends essentially on the development of energy prices, but also on the resourcefulness of plant and heat pump manufacturers in upgrading and cheapening geothermal heat pumps. (orig./RHM) [Deutsch] Unter der neuen Bezeichnung `Geothermal Heat Pump` erlebt die erdgekoppelte Waermepumpe z.Zt. in Nordamerika einen Verbreitungsschub. In dem durch Heiz- und Kuehlbedarf charakterisierten Umfeld kann sie Ihre Vorteile voll nutzen. Fuer Deutschland kommt eine Schaetzung zu einem Potential der erdgekoppelten Waermepumpen zur Substition von Endenergie von 1310-1470 PJ/a. Ob dieses Potential ...

Energy Technology Data Exchange (ETDEWEB)

The document gives statistics on the pollutive emissions from Danish power plants during the period 1987-1996, the main pollutants being sulphur dioxide, nitrogen oxides and carbon dioxide. Data on efficiency levels relative to the production of electricity and heating and on the power plants` contribution to the total emission of CO{sub 2}, NO{sub x}, and SO{sub 2} from energy consumption in Denmark, are presented, and also as corrected for the net import of electricity. Other data on the emission of each of these chemicals by power plants are presented as factual, and corrected in accordance with the net import of electricity, and as factual per consumed and produced energy unit at the power plants. Short notes on related Danish legislation are found in addition to information on sources, methods and definitions used as a basis for the production of this document. Emission from power stations is dependent on their energy consumption which is in turn controlled by the demand for ...

Energy Technology Data Exchange (ETDEWEB)

The contribution is concerned from a legal point of view with the systematic recording, classification and assessment of specific problems concerning the post-operational phase of a nuclear power plant. As an introduction, present experience with decommissioning in the Federal Republic of Germany is dealt with. The first part treats the factual side of section 7 III AtG, explains the terms mentioned, the concrete extent of licensing and priority relations. In part 2 the preconditions for licensing pursuant to section 7 III AtG are dealt with, the stipulations of which are made difficult in particular on account of the reference in section 7 III sentence 2 AtG. The third part is concerned with the legal consequence of section III AtG, i.e. the extent of official discretionary powers, whereby aspects of radioactive waste management carry great weight. In part four administrative and procedural particularities in the legal sense relating to licensing according to section III AtG are ...

Energy Technology Data Exchange (ETDEWEB)

The aim was to gain experience on how to produce Alkali Metal Thermo-Electric-Converter (AMTEC) cells, for the demonstration of their principles and potentials, as a basis for future commercialization. These cells should be able to present an efficient and direct conversion of thermal energy to electric energy. The system is based on an electro-chemical concentration cell built around a {beta}`` aluminium oxide membrane that separates the two chambers. This material is a good conductor of sodium and a bad conductor of electrons, and it is this property which is taken advantage of. In the two chambers of the cell is found saturated sodium vapour at two temperatures. The motive power is the expansion over the membrane where the sodium ions are transported through it whilst the electrons are forced through the outer cycle. This concept is described in detail in addition to the choice of materials, performance testing and results. It was found possible to produce AMTEC electrodes via ...

International Nuclear Information System (INIS)

This paper provides guidance in the definition, documentation, measurement, enhancement of processes, and validation of a strategic plan for configuration management (CM). The approach and methodology used in establishing a strategic plan is the same for any enterprise, including the Department of Energy (DOE), commercial nuclear plants, the Department of Defense (DOD), or large industrial complexes. The principles and techniques presented are used world wide by some of the largest corporations. The authors used industry knowledge and the areas of their current employment to illustrate and provide examples. Developing a strategic configuration and information management plan for DOE Idaho Field Office (DOE-ID) facilities is discussed in this paper. A good knowledge of CM principles is the key to successful strategic planning. This paper will describe and define CM elements, and discuss how CM integrates the facility's physical configuration, design basis, and documentation. The ...

Energy Technology Data Exchange (ETDEWEB)

Many data mining tools cannot be used directly to analyze the complex sets of relations which are found in large database systems. In our experience, data miners rely on a well-defined data model, or the knowledge of a data expert, to isolate and extract candidate data sets prior to mining the data. For many databases, typically large legacy systems, a reliable data model is often unavailable and access to the data expert can be limited. In this paper we use reverse engineering techniques to infer a model of the database. Reverse engineering a database can be seen as knowledge discovery in its own right and the resulting data model may be made available to data mining tools as background knowledge. In addition, minable data sets can be produced from the inferred data model and analyzed using conventional data mining tools. Our approach reduces the data miner`s reliance on a well-defined data model and the data expert.