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This conference was held December 4--8, 1994 in Asilomar, California. The purpose of this meeting was to provide a forum for exchange of state-of-the-art information concerning the prediction of protein structure. Attention if focused on the following: comparative modeling; sequence to fold assignment; and ab initio folding.

Science.gov (United States)

High-level ab initio calculations have been performed on the exo and endo isomers of gas-phase

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We present results from ab-initio electronic-structure calculations of mechanical properties of the rhombohedral phase of vanadium reported in recent experiments (R Ia), and other predicted high-pressure phases (R Ib and bcc), focusing on properties relevant to dynamic experiments. We find that of the three transitions the largest volume collapse (1.3%) is for the R Ia to R Ib transition. Calculations of the single crystal and polycrystal elastic constants reveal a remarkably small discontinuity across the phase transitions even at zero temperature where the transitions are first order.

Czech Academy of Sciences Repository

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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, ...

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.

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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 {ital 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} {ital 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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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.

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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. ...

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(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 ...

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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.

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The ab initio pseudopotential method is used to study transient-enhanced-diffusion (TED) related processes. The electronic degrees of freedom are included explicitly, together with the fully self-consistent treatment of the electron charge density. A large supercell and a fine k-point mesh are used to ensure numerical convergence. Such method has been demonstrated to give quantitative description of defect energetic. We will show that boron diffusion is significantly enhanced in the presence of the Si interstitial due to the substantial lowering of the migrational barrier through a kick-out mechanism. The resulting mobile boron can also be trapped by another substitutional boron, forming an immobile and elect rically inactive two-boron pair. Similarly, carbon diffusion is also enhanced significantly due to the pairing with Si interstitial. However, carbon binds to Si interstitial much more strongly than boron does, taking away most Si ...

International Nuclear Information System (INIS)

In this thesis, a new ab-initio method for molecular dynamics within the framework of density functional theory was developed and implemented. It is strongly related to the projector-augmented-wave method (PAW) by P. Bloechl, but also includes elements of a pseudocharge method proposed by M. Weinert for the full-potential linearized augmented plane wave method (FLAPW). Like the FLAPW-method, the PAW-method is an all-electron method. In the later case, the hamiltonian takes quite a simple form similar to the one obtained when using normconserving Kleinman-Bylander-type pseudopotentials or ultrasoft Vanderbilt pseudopotentials. The PAW-method allows for an efficient calculation of systems containing virtually any element of the periodic table, including those which require high numerical effort when treated using normconserving pseudopotentials (e.g. 2p-elements like oxygen or 3d-transitional metals like copper). In addition, a higher accuracy compared to the ...

Energy Technology Data Exchange (ETDEWEB)

The reactions of CF{sub 3}O radicals with (1) NO and (2) NO{sub 2} were studied using two different experimental techniques. A laser photolysis/LIF detection method was applied for measuring the rate constants as a function of temperature (T=222-302 K) and total pressure (p{sub tot}=7-107 mbar). Whereas the reaction with (1) NO was found to be independent of temperature and pressure with k{sub 1}=(4.5{+-}1.2) x 10{sup -11} cm{sup 3}s{sup -1}, the reaction with (2) NO{sub 2} was found to be dependent on both of these variables. The temperature dependence of k{sub 2} in the high pressure limit can be given by the expression k{sub 2{infinity}}{sup -}(T)=(8{+-}5) x 10{sup -13} exp ((863{+-}194) K/T) cm{sup 3}s{sup -1}. The product distributions of the two reactions were determined in separate experiments using steady-state photolysis combined with FTIR spectroscopy. For reaction (1) only CF{sub 2}O was found as a reaction product with a yield of 0.93{+-}0.10, independent of temperature. ...

Energy Technology Data Exchange (ETDEWEB)

We report a study of the nonmetal-metal transition of free-standing Pd{sub N} clusters (2{<=}N{<=}21) carried out through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical tight-binding (TB) model and an ab initio DFT pseudopotential model. The calculated critical size for the metallic transition decreases rapidly with the temperature and an oscillatory dependence with the cluster size is obtained, particularly in the DFT approach. The TB model describes the metallic behavior for cluster sizes beyond N{approx}12 well. Our obtained critical size at room temperature is of the order of the experimental estimation.

International Nuclear Information System (INIS)

Tripartite efflux systems are responsible for the export of toxins across both the inner and outer membranes of Gram negative bacteria. Previous work has indicated that EmrAB-TolC from Escherichia coli is such a tripartite system, comprised of EmrB an MFS transporter, EmrA, a membrane fusion protein and TolC, an outer membrane channel. The whole complex is predicted to form a continuous channel allowing direct export from the cytoplasm to the exterior of the cell. Little is known, however, about the interactions between the individual components of this system. Reconstitution of EmrA + EmrB resulted in co-elution of the two proteins from a gel filtration column indicating formation of the EmrAB complex. Electron microscopic single particle analysis of the reconstituted EmrAB complex revealed the presence of particles approximately 240 x 140 A, likely to correspond to two EmrAB ...

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)

The electronic structures of the set of molecular clusters of dielectric oxide crystals AWO4 (A = Pb, Cd, Zn), the sizes of which increase sequentially are ab-initio calculated by the Restricted Hartree-Fock (RHF) method. The results of calculations of molecular orbitals and energy dependences of partial densities of electronic states of different clusters are compared each to other and to experimental data. It is found that calculated electronic structures of the tungstate groups and cations which are surrounded in cluster by certain number of the nearest neighbor atoms of the crystals quite well represent the experimentally obtained value of the forbidden gap of corresponding AWO4 crystal. (authors)

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Electrostatic fields of the order of 1 V/Angst, as they occur at field emission tips, are comparable to those experienced by valence electrons in atoms and molecules. Such fields are strong enough to induce a significant redistribution of the valence charge in chemical bonds. In this work we investigate the effects on the electronic properties of a single adatom on a metal surface induced by the presence of an electrostatic field. In particular we present the results of a full ab initio DFT calculation, within the embedding method, of the CCV Auger spectra of Si and Mg atoms in and on a jellium-Ag host. Differently from impurities in bulk, Auger spectral profiles of adsorbates on metal surfaces can show notable modifications due to the applied electric field.

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

A systematic study for the materials design of III-V and II-VI compound-based ferromagnetic diluted magnetic semiconductors is given based on ab initio calculations within the local spin density approximation. The electronic structures of 3d-transition-metal-atom-doped GaN and Mn-doped InN, InP, InAs, InSb, GaN, GaP, GaAs, GaSb, AlN, AlP, AlAs and AlSb were calculated by the Korringa-Kohn-Rostoker method combined with the coherent potential approximation. It is found that the ferromagnetic ground states are readily achievable in V-, Cr- or Mn-doped GaN without any additional carrier doping treatments, and that InN is the most promising candidate for high-T_C ferromagnet. A simple explanation of the systematic behavior of the magnetic states in III-V and II-VI compound-based diluted magnetic semiconductors is also given. It is also shown that V or Cr-doped ZnS, ZnSe, and ZnTe are ferromagnetic without p- or n-type doping treatment. However, Mn-, ...

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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 ...

British Library Electronic Table of Contents (United Kingdom)

Some kind of one-dimensional (1D) peanut-shaped fullerene polymers (PSFPs) exhibit metallic properties, but their occurrence conditions are not yet clarified. By using the VASP (Vienna ab-initio simulation package) with density functional theory (DFT) and projector augmented wave (PAW) method, we have performed first-principles electronic structure calculations of four basic 1D PSFPs, T1, T2, T6, and T7 (the name of T1-T6 is the same as that of Wang et al. [9]) and two associated 1D PSFPs, T1SW1 and T6SW that are created by generalized Stone-Wales transformation (GSW) from T1 and T6. We found that almost regular six-membered rings connected throughout the tube are necessary to get metallic properties for the 1D PSFPs, although there may be several other conditions to expect metallic proper...

International Nuclear Information System (INIS)

We have measured the lattice relaxation around As in Si at a homogeneous As concentration of 4x10"1"8 cm"-"3 by EXAFS spectroscopy. From the absorption spectra, distances up to the 4th shell could be extracted. A sizeable misfit due to an increased distance is only observed for the 1st shell. Complementing our experimental work we have performed ab initio calculations based on the density functional theory with the WIEN97 package which uses the linearised augmented plane wave method and with the FHI96md program which uses first-principles pseudo-potentials and a plane wave basis set to investigate the size dependence of the super-cells constructed around one substitutional As atom. The calculations yielded good agreement with our EXAFS experiment so that the determined relaxations can be used as a solid basis for further interpretations of derived parameters such as hyperfine interaction parameters in defect complexes.

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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 from the trans-linear ...

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.

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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 ...

Energy Technology Data Exchange (ETDEWEB)

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

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 ...

International Nuclear Information System (INIS)

We use the Generalized Quasi-Chemical Approach (GQCA) combined with ab initio ultrasoft pseudopotential calculations within density functional theory in order to obtain the structural and electronic properties of Al_xGa_yIn_1_-_x_-_yX (X=As, P or N) quaternary alloys in the zincblende structure. Results for the bond lengths show that their variations with composition are approximately linear and that they do not deviate much from the values of the corresponding binary compounds. For the variation of the band gaps, we obtain a bowing parameter b=0.26 eV for the (Ga_0_._4_7In_0_._5_3As)_z(Al_0_._4_8In_0_._5_2As)_1_-_z quaternary alloy lattice matched to InP, in very good agreement with experimental data. In the case of AlGaInN, a bowing parameter of 0.22 eV is obtained for zincblende AlGaInN lattice matched to GaN. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Energy Technology Data Exchange (ETDEWEB)

The total and state-specific electron-ion recombination rate coefficients are obtained for FeI. The calculations are carried out using a new ab initio method that incorporates both the radiative and the dielectronic recombination processes in an unified and self-consistent manner. The computations employ the close coupling approximation and the R-matrix method from atomic collision theory. A 52 state close coupling eigenfunction expansion dominated by the states of the ground 3d{sup 6}4s and excited 3d{sup 7}, 3d{sup 6}4p, 3d{sup 5}4s{sup 2}, and 3d{sup 5}4s4p configurations of FeII are used in the present calculations. The important electron correlation and radiation damping effects are included via explicit coupling of autoionization and radiative channels. This is the first detailed atomic calculation for the recombination rates for FeI. The present rates are considerably higher than the radiative recombination rates being used currently in ...

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 ...

British Library Electronic Table of Contents (United Kingdom)

A new chemical reactor, the Open Plate Reactor, is being developed by Alfa Laval AB. It combines good mixing with high heat transfer capacity into one operation. With the new concept, highly exothermic reactions can be produced using more concentrated reactants. A nonlinear model of the reactor is derived and a control system is developed. For temperature control a cooling system is designed and experimentally verified, which uses a mid-ranging control structure to increase the operating range of the hydraulic equipment. A Model Predictive Controller is proposed to maximize the conversion under hard input and state constraints. An extended Kalman filter is designed to estimate unmeasured concentrations and parameters. Simulations show that the designed control system gives high conversion ...

KoreaScience (Korea)

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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 ...

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...

International Nuclear Information System (INIS)

English 2004 [2 p.] Brazil Soares, SF Dire, Glaucio Abreu, Paulo Jesus,

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Ammonia borane (AB) and sodium borohydride (SBH) are candidate materials for on-board hydrogen storage that can be dehydrogenated upon demand. The rheological properties of the dehydrogenated by-products are important to quantify their removal and transportability from the hydrogen storage system. This paper presents visco-elastic property (elastic stiffness and viscous damping) measurements of the spent fuels obtained from AB hydrolysis, hydrothermolysis and thermolysis; and SBH hydrolysis. Smaller stiffness and larger mobility (or smaller viscous damping) indicate better transportability of the spent fuel. In addition, flow property (dynamic angle of repose and avalanching time) measurements for the hydrolysis spent fuels of AB and SBH are also presented. Comparing with the SBH hydrolysis spent fuel, the AB hydrolysis spent fuel had a lower stiffness and larger mobility, as well as lower angles of ...

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

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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

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No abstract prepared.

Science.gov (United States)

PMID:16589753

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. ...

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.

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A prediction of delayed neutron yields for actinides which are important in the nuclear energy field is given. The prediction is based on a correlation related to a suggested cluster structure of the nucleus. (author).

British Library Electronic Table of Contents (United Kingdom)

Summary The objective of this study was to examine the role of root carbohydrate levels and metabolism in the waterlogging tolerance of contrasting mung bean genotypes. An experiment was conducted with two cultivated mung bean (Vigna radiata) genotypes viz., T44 (tolerant) and Pusa Baisakhi (PB) (susceptible), and a wild Vigna species Vigna luteola under pot-culture to study the physiological and molecular mechanism of waterlogging tolerance. Waterlogging resulted in decrease in relative water content (RWC), membrane stability index (MSI) in root and leaf tissues, and chlorophyll (Chl) content in leaves, while the Chl a/b ratio increased. Waterlogging-induced decline in RWC, MSI, Chl and increase in Chl a/b ratio was greater in PB than V. luteola and T44. Waterlogging caused decline in tot...

British Library Electronic Table of Contents (United Kingdom)

Ethnopharmacological relevance: Tong Luo Jiu Nao (TLJN) is a modern Chinese formula based on Traditional Chinese Medicine theory that has been used to treat ischemic cerebral stroke and vascular dementia. TLJN belongs to the ethnopharmacological family of medicines. In this study, we investigated the mechanism of the TLJN effect on Alzheimer's disease (AD). Aim of the study: To investigate the effect of TLJN on b-amyloid-degrading enzymes and learning and memory in the AD rat brain. Materials and methods: AD rats whose disease was induced by Ab25-35 injection into the bilateral hippocampus CA1 region were subjected to intragastric administration of various preparations. The experimental animals were healthy male Sprague-Dawley rats which were randomly divided into normal, sham, model, TLJN...

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No abstract prepared.

Norwegian Open Research Archives (NORA)

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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)

Computational prediction of microRNA targets remains a challenging problem. The existing rule-based, data-driven and expression profiling approaches to target prediction are mostly approached from the...Full Text Available

CERN Document Server

The disk around AB Aur was imaged and resolved at 24.6\\,$\\mu$m using the Cooled Mid-Infrared Camera and Spectrometer on the 8.2m Subaru Telescope. The gaussian full-width at half-maximum of the source size is estimated to be 90 $\\pm$ 6 AU, indicating that the disk extends further out at 24.6\\,$\\mu$m than at shorter wavelengths. In order to interpret the extended 24.6\\,$\\mu$m image, we consider a disk with a reduced surface density within a boundary radius $R_c$, which is motivated by radio observations that suggest a reduced inner region within about 100 AU from the star. Introducing the surface density reduction factor $f_c$ for the inner disk, we determine that the best match with the observed radial intensity profile at 24.6\\,$\\mu$m is achieved with $R_c$=88 AU and $f_c$=0.01. We suggest that the extended emission at 24.6\\,$\\mu$m is due to the enhanced emission from a wall-like structure at the boundary radius (the inner edge of the outer disk), which ...

CERN Document Server

Let A and B be two affinely generating sets of (Z_2)^n. As usual, we denote their Minkowski sum by A+B. How small can A+B be, given the cardinalities of A and B? We give a fairly tight answer to this question. Our bound is attained when both A and B are unions of cosets of a certain subgroup of (Z_2)^n. These cosets are arranged as Hamming balls, the smaller of which has radius 1. By similar methods, we reprove the Freiman-Ruzsa theorem in (Z_2)^n, with an optimal upper bound. Denote by F(K) the maximal spanning constant || / |A|, over all subsets A of (Z_2)^n with doubling constant |A+A| / |A| < K. We explicitly calculate F(K), and in particular show that 4^K / 4K < F(K) (1+o(1)) < 4^K / 2K. This improves the estimate F(K) = poly(K) 4^K, found recently by Green and Tao and by Konyagin.

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Previous research utilizing the AcB/BcA recombinant congenic strains (RCS) of mice mapped provisional quantitative trait loci (QTLs) for the psychostimulant effects of nicotine to multiple regions on chromosomes 7, 11, 12, 14, 16, and 17. The current study was designed to confirm these QTLs in an A/J (A)??C57Bl/6J (B6) F2 cross and a panel of B6.A chromosome substitution strains (CSS). The panel of B6.A CSS consists of 21 strains, each carrying a different A/J chromosome on a B6 background. The A??B6 F2, CSS, A, and B6 mice were tested for sensitivity to the effects of nicotine on locomotor activity using a computerized open-field apparatus. In A??B6 F2 mice two QTLs were identified which confirm those previously observed in the AcB/BcA RCS. Significant differences in the expression of ...

Science.gov (United States)

ABS>A horizontal steam generator design for the SM-2 was lysis to determine the per formance of such a steam generator under steady state operating conditions and during load transients, The configuration for this design is a two- drum unit consisting of a heat exchanger unit and separator drum interconnected by integral riser and downcomer. An analog computer was used to analyze the steam generator behavior Wring load transients. The effect of various design changes on the response of the steam generator to step chages in load was determined. The horizontal steam generator design was compared to the existing vertical steam generator design for weight, size, price, and performance. (auth)

International Nuclear Information System (INIS)

Building on the concepts of MIRD methods described by Webber, Watson and others at this Symposium on the Dosimetry of Administered Radionuclides, we will now consider how to apply these principles to several experimentally based open-quote macroclose quotes and multicellular models. Specifically, methods to calculate absorbed dose using different types of particulate emission (alpha, beta) with a variety of antibody carriers (IgG, F(ab')_2, Fab) for radioimmunotherapy (RIT) will be reviewed. Additionally, a discussion of direct measurement methods at the multicellular level will reveal the problems of tumor absorbed dose heterogeneity when applied to animal and clinical studies.

Energy Technology Data Exchange (ETDEWEB)

Use of hydrogen absorbing alloys in various practical applications is always connected with the problem of production of starting alloys. The transition from laboratory samples to small-scale production involves the change of furnace and its operation mode and this has an effect on the preparation method of mixture of starting metal. Also, for some applications such as thermosorption compressors the exact values of thermodynamical parameters of reaction are needed. In the present work we present the results of investigation of series Laves phase hydrogen-absorbing alloys which can be promising in for use in different devices. 1 ref.

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... Title : The Numerical Weather Prediction System at the Italian Air Force Weather Service: Impact of Non-Conventional Observations and Increased ...

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Brush fires, especially during the summer months, are hazards that occasionally threaten the leeward (Waianae) coast of Oahu in Hawaii. The prediction of future ... ...

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... This paper presents our research in neural learning for predicting ... Denote this feature set as F4. ... can be observed that the SOC curves generated by ...

International Nuclear Information System (INIS)

Tumor-targeted monoclonal antibodies (mAb) might be useful as diagnostic or therapeutic agents when linked to cytotoxic or imaging reagents. Our group is working to test this hypothesis by linking cytocidal and image-producing isotopes to mAb and testing the utility of the radioimmunoconjugates formed in animal model systems. Radioiodines were first employed for these purposes,but unfavorable nuclear properties (half-lives, #gamma#-ray and #beta#-particle energies) and chemical reactivity (deiodination in vivo) limit their utility. Labeling immunoproteins with metallic radionuclides offers more versatility in that the selection of potentially useful radiometals spans the periodic table.Of the metallic radionuclides with physical properties most suited for use with mAb in nuclear medicine, few are more available or desirable than those of bismuth ("2"1"2Bi) and lead ("2"0"3Pb, "2"1"2Pb), as listed in Table 1. "2"1"2Bi or ...

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PMID:12548607

KoreaScience (Korea)

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PMID:20205743

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The thermal evolution predicted by current models of the superfluid-crust interaction is noted to

KoreaScience (Korea)

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Norwegian Open Research Archives (NORA)

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Environmental Research Database

DescriptionAn ability to foresee impacts on output is invaluable to any industry; good prediction is the basis of good management. Many research models can predict crop performance, but the skill (used here to include accuracy, precision, facility and credibility) of these predictions is rarely assessed, so is not well known. The only research model successfully adopted for practical purposes in the UK is the Broom's Barn Beet Model. Thus we propose here, research to assess and publish the skill of the [continued...

Science.gov (United States)

PMID:19923207

Science.gov (United States)

Not Available

Science.gov (United States)

Analytical models for predicting the deformation and failure of composite sandwich panels subjected to blast and projectile impact loading are presented in this paper. The analytical predictions of the transient deformations and damage initiation in the composite sandwich panels were compared with finite element solutions using ABAQUS Explicit. For the blast model, the predicted transient deformation of the sandwich panel was within 7%of FEA results, while the predicted damage initiation using Hashin's composite failure criteria was about 15%higher than FEA results in most cases. For the high velocity impact model, the predicted transient deformations were within 20%of FEA results.

British Library Electronic Table of Contents (United Kingdom)

This paper presents a study involving prediction of a complicated maneuvering target, with the aim of improving the tracking performance of a fire control system (FCS). In this study, we predict the position of a complicated maneuvering target 5 s in advance using the information up to the current time. Because of the large error caused by the complicated maneuvers and the long prediction time interval, the mechanical system of the fire control system will take a heavy load. In order to cope with this problem, several approaches to decreasing the prediction error have been proposed including the prediction algorithms based on the multiple model(MM) filter, interacting multiple model (IMM) filter, and variable dimension with input estimation (VDIE) filter. Finally, comparative simulation re...

British Library Electronic Table of Contents (United Kingdom)

Abstract The importance of evaluating greenhouse gas (GHG) emissions from dairy cows within the whole farm setting is being realized as more important than evaluating these emissions in isolation. Current whole farm models aimed at evaluating GHG emissions make use of simple regression equations to predict enteric methane (CH4) production. The objective of the current paper is to evaluate the performance of nine CH4 prediction equations that are currently being used in whole farm GHG models. Data used to evaluate the prediction equations came from a collection of individual (IND) and treatment averaged (TRT) data. Equations were compared based on mean square prediction error (MSPE) and concordance correlation coefficient (CCC) analysis. In general, predictions were poor, with root MSPE (as...

British Library Electronic Table of Contents (United Kingdom)

Tungsten, in the form of tungstate, polymerizes with phosphate, and as extensive polymerization occurs, cellular phosphorylation and dephosphorylation reactions may be disrupted, resulting in negative effects on cellular functions. A series of studies were conducted to evaluate the effect of tungsten on several phosphate-dependent intracellular functions, including energy cycling (ATP), regulation of enzyme activity (cytosolic protein tyrosine kinase [cytPTK] and tyrosine phosphatase), and intracellular secondary messengers (cyclic adenosine monophosphate [cAMP]). Rat noncancerous hepatocyte (Clone-9), rat cancerous hepatocyte (H4IIE), and human cancerous hepatocyte (HepG2) cells were exposed to 1-1000 mg/l tungsten (in the form of sodium tungstate) for 24 h, lysed, and analyzed for the ab...

Energy Technology Data Exchange (ETDEWEB)

The human articular cartilagineous proteoglycans (PG) R.I.A. is highly specific. The PG used as the standard and the /sup 125/I labelled molecule appear to be pure. Under these conditions, all the potential interfering substances which have been tested show no cross reaction. For instance, the Ag-Ab equilibrium is not affected by adding human IgG, human albumin, hyaluronic acid, chondroitin sulfate, rat type II collagen or total human serum proteins. This R.I.A. also exhibits a species spcificity since there is no cross reaction with rat PG and negligible cross section with dog PG. The results obtained after addition of enzymes to the antigen demonstrate that the antigenic sites are localized on the protein region and not on the glycosaminoglycan region of the molecule.

Energy Technology Data Exchange (ETDEWEB)

A survey was undertaken of literature on the conversion of coke-fired cupola furnaces so that they can be fuelled, either wholly or partially, with natural gas. The aim was to determine the most suitable method for a specific furnace. Substitution with natural gas can result in speedier adjustment and control of the smelting process and in addition operational costs are reduced as natural gas is a cheaper fuel. The payback period would be one year. Pollutive emissions would be reduced. It was concluded that the most satisfactory solution would be that 3-4 gas burners should be placed immediately above the smelting zone in the furnace. Each burner should be placed in a separate combustion box in which the complete combustion process could take place. The burners should be placed symmetrically about the furnace, pointing at a small degree downwards. In this way the combustion chamber will not be filled with materials from the furnace and the burners will not be damaged. ...

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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.

UK PubMed Central (United Kingdom)

Game theory models of animal contests make many non-mutually exclusive predictions, complicating empirical tests. These predictions regard the relationship between contest parameters and fighting ability,...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundDifferent microarray studies have compiled gene lists for predicting outcomes of a range of treatments and diseases. These have produced gene lists that have little overlap,...Full Text Available

UK PubMed Central (United Kingdom)

ObjectivesPericardial tamponade after cardiac surgery is difficult to diagnose, thereby rendering timing of rethoracotomy hard. We aimed at identifying factors predicting the outcome...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundIn this study we investigated the predictability of three thermodynamic quantities related to complex formation. As a model system we chose the host-guest complexes of...Full Text Available

UK PubMed Central (United Kingdom)

The goal of this study was to evaluate the clinical and urodynamic features in Korean men with lower urinary tract symptoms (LUTS) and to determine non-invasive parameters for predicting bladder outlet...Full Text Available

UK PubMed Central (United Kingdom)

Thermodynamic parameters for prediction of RNA duplex stability are reported. One parameter for duplex initiation and 10 parameters for helix propagation are derived from enthalpy and free-energy changes...Full Text Available

UK PubMed Central (United Kingdom)

Background:There is a need for simple imaging parameters capable of predicting therapeutic outcome.Methods:This retrospective study analysed 50 patients...Full Text Available

UK PubMed Central (United Kingdom)

ObjectiveTo determine whether erectile dysfunction (ED) predicts cardiovascular disease (CVD) beyond traditional risk factors.BackgroundFull Text Available

UK PubMed Central (United Kingdom)

SummaryDNA-based tests are increasingly being used to predict a blood group phenotype. This is possible because genes encoding 29 of the 30 blood group systems have been cloned and sequenced,...Full Text Available

International Nuclear Information System (INIS)

A new two-phase friction multiplier correlation has been developed to predict the pressure profile in two-phase flow with heat addition. The main difference from other pressure drop prediction routines is that in addition to the effect of quality, the effects of system pressure, heat and mass flux on the two-phase multiplier are included. The inception of two-phase flow is defined to occur at the onset of significant void in the subcooled boiling regime instead of the boundary between negative and positive thermodynamic equilibrium quality. Pressure drop data from an experiment with a fully segmented 6-metre long, 37-element fuel string were used to optimize the constants and exponents of this correlation for the friction multiplier. This pressure drop prediction technique was shown to successfully predict the measured pressure profiles. The more than one hundred overall pressure drop data were ...

UK PubMed Central (United Kingdom)

Two related questions critical to understanding the predictive processes that come online during sentence comprehension are 1) what information is included in the representation created through...Full Text Available

Science.gov (United States)

... The SMSP makes predictions based on historical precipitation data, precipitation ... are characterized by relatively large areas of strategic interest. ...

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Energy Technology Data Exchange (ETDEWEB)

Superheater corrosion causes vast annual losses to the power companies. If the corrosion could be reliably predicted, new power plants could be designed accordingly, and knowledge of fuel selection and determination of process conditions could be utilized to minimize superheater corrosion. If relations between inputs and the output are poorly known, conventional models depending on corrosion theories will fail. A prediction model based on a neural network is capable of learning from errors and improving its performance as the amount of data increases. The neural network developed during this study predicts superheater corrosion with 80 % accuracy at early stage of the project. (orig.) 10 refs.

International Nuclear Information System (INIS)

(Sep 1973). United Kingdom Sinanoglu, O. Luken, W. Yale Univ., New Haven,

Science.gov (United States)

Black holes have been predicted since the 1940's from solutions of Einstein's general relativity

Science.gov (United States)

12], the Predictive Capability Maturity Model (PCMM) [ref. 13], the Uncertainty Structure scale [ref. 11], and the Simulation Readiness Level (SRL) scale ...

CERN Document Server

We combine a limited number of accurately measured transition frequencies in hydrogen and deuterium, recent quantum electrodynamics (QED) calculations, and, as an essential additional ingredient, a generalized least-squares analysis, to obtain precise and optimal predictions for hydrogen and deuterium transition frequencies. Some of the predicted transition frequencies have relative uncertainties more than an order of magnitude smaller than that of the g-factor of the electron, which was previously the most accurate prediction of QED.

Energy Technology Data Exchange (ETDEWEB)

An integrated voltage regulator and power system stabilizer based on one step ahead prediction is presented. The fixed parameter predictive control scheme is shown capable of providing consistently good voltage response and contribution to system damping over a wide range of operating conditions and system configuration. This is in contrast to the case with conventional automatic voltage regulator and power system stabilizer where performance varies widely with the operating situation and can even cause system instability. (author)

Energy Technology Data Exchange (ETDEWEB)

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. {sup 203}Pb (T{sub 1/2}=52.02 h) has application potential in RII, with a {gamma}-emission that is ideal for single photon emission computerized tomography, whereas {sup 212}Pb (T{sub 1/2}=10 h) is a source of highly cytotoxic {alpha}-particles via its decay to its {sup 212}Bi (T{sub 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]{sup 2+} complex was less labile to metal ion release than Pb[DOTA]{sup 2-} at pH 3.5 and below in isotopic exchange experiments. In addition to increased stability to Pb{sup 2+} ion release at low pH, the bifunctional TCMC ligand was found to have many other ...

International Nuclear Information System (INIS)

Adduct formation between U(TTA)_4 and several neutral donor (S) was investigated by utilizing the changes in the absorption spectra of U(IV) resulting from the addition of neutral donors to a solution of U(TTA)_4. All the donors used in the present work from 1:1 adducts with U(TTA)_4. From the spectral changes, the equilibrium constants #beta#sub(AB) for the adduct formation reaction viz U(TTA)_4 S reversible U(TTA)_4.S were calculated for a few neutral donors. The log #beta#sub(AB) values obtained in benzene medium, are :TOPO (6.23), TBPO (6.13), TPPO (4.72), DBBP(4.04) TBP(3.04), TIOTP(1.27) and MIBK(-0.10) and a value of 3.98 for TOPO in chloroform medium. The adduct formation was found to result in increasing the coordination number of U(IV) from 8 in U(TTA)_4 to 9 in the adducts it forms with the neutral donors. Similar absorption spectral studies with U(DBM)_4 revealed that it forms much weaker adducts than the corresponding ones with ...

Science.gov (United States)

In 1999, RECONS (Research Consortium on Nearby Stars) began gathering astrometric data using the CTIO 0.9m under the auspices of the NOAO Surveys Program. In 2003, SMARTS began operating the 0.9m and the program continued, with an enhanced ability to acquire long-term astrometric series on the nearest stars. With over a decade of milli-arcsecond astrometry for hundreds of red dwarfs within 25 pc, we now have a rich dataset in which to search for previously unknown stellar, substellar, and planetary companions. We can also use our data to better constrain the orbits of known binaries to reduce their mass errors to less than a few percent, and consequently test astrophysical models as never before. Here we present our orbit fitting analysis of M dwarfs that show clear evidence of gravitational perturbations due to unseen companions, after solving for their proper motion and parallax signals. We show discoveries such as LHS 3738AB, found for the first time to have a ...

Energy Technology Data Exchange (ETDEWEB)

The delayed neutrons from neutron-induced fission in /sup 232/U, /sup 237/Np, /sup 238/Pu, /sup 241/Am, /sup 242/Am/sup m/, /sup 245/Cm, and /sup 249/Cf were studied for the first time; those from /sup 232/Th, /sup 233/U, /sup 235/U, /sup 238/U, /sup 239/Pu, /sup 241/Pu, and /sup 242/Pu were measured again. The data were used to develop an expression for the prediction of the absolute delayed neutron yield, and the prediction of delayed neutron emission with time. This approach accurately predicts observed delayed neutron yields and decay characteristics. A fission product yield model was used in conjunction with delayed neutron emission probability to analytically predict delayed neutron characteristics. The results of this analysis are in excellent agreement with experimental values.

International Nuclear Information System (INIS)

The ability of "9"9"mTc-IgG scintigraphy to predict the development of rheumatoid arthritis (RA) in 47 patients with arthralgia was investigated. "9"9"mTc-IgG scintigraphy and the serum test for rheumatoid factor (RF), measured at the beginning of a year long study, were compared for their ability to predict RA. During the study 8 patients developed RA. The specificity and positive predictive values of RF in predicting RA were 79% and 50% respectively, and for "9"9"mTc-IgG scintigraphy 97% and 88%. The sensitivity and negative predictive values of RF were 100% and of "9"9"mTc-IgG-scintigraphy 88% and 97%, respectively. In conclusion, "9"9"mTc-IgG scintigraphy has additional value to RF with respect to the prediction of the development of RA in patients with arthralgia. 27 refs.

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Results from ultimate analysis, proximate and petrographic analyses of a wide range of Kentucky coal samples were used to predict coal rank parameters (vitrinite maximum reflectance (R{sub max}) and gross calorific value (GCV)) using multivariable regression and artificial neural network (ANN) methods. Volatile matter, carbon, total sulfur, hydrogen and oxygen were used to predict both R{sub max} and GCV by regression and ANN. Multivariable regression equations to predict R{sub max} and GCV showed R{sup 2} = 0.77 and 0.69, respectively. Results from the ANN method with a 2-5-4-2 arrangement that simultaneously predicts GCV and R{sub max} showed R{sup 2} values of 0.84 and 0.90, respectively, for an independent test data set. The artificial neural network method can be appropriately used to predict R{sub max} and GCV when regression results do not have high accuracy. (author)

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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 ...

Energy Technology Data Exchange (ETDEWEB)

A century of technical development put steam turbines on a high level regarding efficiency and reliability. This procedure is still ongoing. The technological-commercial point of view - influenced intensively by liberalisation of the energy-market - makes great demands on field services. Well suited concepts in service and modernization are the solutions, as shown in NPP Emsland upgrade. [German] Ein Jahrhundert technischer Entwick lung brachte Dampfturbinen auf ein hohes Niveau bezueglich Effizienz und Zuverlaessigkeit. Dieser Vorgang ist auch in der heutigen Zeit nicht ab geschlossen. Die technologisch-wirtschaftliche Betrachtungs weise '' von der Liberalisierung des Strommarktes intensiv beeinflusst '' stellt dementsprechend hohe Anforderungen auch an den Kraftwerksservice. Massgeschneiderte Modernisierungs- und Servicekonzepte sind die Antwort, wie das Beispiel Kernkraftwerk Emsland zeigt. (orig.)

International Nuclear Information System (INIS)

To define the prognostic factors after surgical resection and evaluate the effectiveness of Post Operative Radiotherapy (PORT) in cases with cholangiocarcinoma, 44 cases with proximal cholangiocarcinoma were examined. The mean observation period was 20.6 months, and the survival rates 1, 3 and 5 years after the resection were 79.9%, 59.8% and 39.3%, respectively. Univariate analysis revealed that the presence of lymph node metastasis and absence of PORT were significant poor prognostic factors. Multivariate analysis revealed that the absence of PORT was a significant poor prognostic factor. The survival rates for 1 and 3 years after the resection were 80.0% and 40.0% in the curable A/B and PORT (-) group, and 100% and 53.3% in curable C and PORT (+) group. There were no local reccurences in the pathologically classified hm2 and em2 patients who underwent PORT. Even when the surgical margin is positive for the carcinoma pathologically, it is possible to avoid local ...

CERN Document Server

Context. The I(15.01 A)/I(16.78 A) emission line intensity ratio in Fe XVII has been reported to deviate from its theoretical value in solar and stellar X-ray spectra. This is attributed to opacity in the 15.01 A line, leading to a reduction in its intensity, and was interpreted in terms of a geometry in which the emitters and absorbers are spatially distinct. Aims. We study the I(15.01 A)/I(16.78 A) intensity ratio for the active cool dwarf EV Lac, in both flare and quiescent spectra. Methods. The observations were obtained with the Reflection Grating Spectrometer on the XMM-Newton satellite. The emission measure distribution versus temperature reconstruction technique is used for our analysis. Results. We find that the 15.01 A line exhibits a significant enhancement in intensity over the optically thin value. To our knowledge, this is the first time that such an enhancement has been detected on such a sound statistical basis. We interpret this enhancement in terms of a geometry in ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Background & aims: Hepatitis B or C virus infection is considered to be the main cause of hepatocellular carcinoma (HCC) in Japan. Aflatoxin B1 (AFB1) is a carcinogen associated with HCC in regions with high exposure. Mutations in codon 249, exon 7 are a hallmark of AFB1 exposure. Therefore, to clarify the role of AFB1 in hepatocarcinogenesis, we examined AFB1-DNA in liver tissue and sequenced TP53 in Japanese patients with HCC. Methods: Hepatocyte AFB1-DNA adducts were determined immunohistochemically and direct sequencing of TP53 was done to determine mutations in 188 of 279 patients who underwent hepatic resection for HCC. We assessed hepatitis C virus antibodies (HCV Ab) and HBSAg expression; patients without either were defined as having non-B non-C hepatocellular carcinoma (...

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Light increased the rate of LHCP synthesis as measured by pulse-labeling with /sup 35/SO/sub 4/ and immunoprecipitation with antibody specific for Euglena LHCP. In addition to the mature LHCP, 26,000 daltons, the LHCP specific antibody immunoprecipitated large amounts of several proteins having molecular weights of approximately 100,000. On immunoblots of immunoprecipitated unlabeled protein, the antibody only detected the mature LHCP suggesting that the high molecular weight proteins are not LHCP aggregates produced during immunoprecipitation. After a 10 min pulse with /sup 35/SO/sub 4/, the 100,000 dalton proteins constituted over 80% of the immunoprecipitated material. In a subsequent chase, the radioactivity in the 100,000 dalton proteins decreased and the radioactivity in the mature LHCP increased suggesting a precursor-product relationship. After a 35 minute chase, the mature LHCP was the major radioactive protein immunoprecipitated. Peptide mapping and in vitro translation are ...

British Library Electronic Table of Contents (United Kingdom)

Forty synthetic food colors were determined in drinks and candies by reversed-phase high-performance liquid chromatography with photodiode array detection. The following food colors were analyzed within 19min using a short analytical column (50mmx4.6mm i.d., 1.8mm) at 50degreeC with gradient elution: Ponceau 6R, Tartrazine, Fast yellow AB, Amaranth, Indigotine, Naphthol yellow S, Chrysoine, Ponceau 4R, Sunset yellow FCF, Red 10B, Orange G, Acid violet 7, Brilliant black PN, Allura red AC, Yellow 2G, Red 2G, Uranine, Fast red E, Green S, Ponceau 2R, Azorubine, Orange I, Quinoline yellow, Martius yellow, Ponceau SX, Ponceau 3R, Fast green FCF, Eosine, Brilliant blue FCF, Orange II, Orange RN, Acid blue 1, Erythrosine, Amido black 10B, Acid red 52, Patent blue V, Acid green 9, Phloxine B, Ben...

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The overall aim is to develope programme modules for a Danish integrated computer system for projecting buildings and to ensure that Danish programmes are compatible with international systems. The programmes to be integrated here were AutoCAD and SCRIBE-models and the simulation programme tsbi3 for the calculation of indoor climate conditions, power demand and energy consumption in buildings. For the calculation of humidity and temperature conditions in constructions a certain amount of integration is carried out with the MATCH programme (Moisture And Temperature calculations for Constructions of Hygroscopic materials). The activities embodied in the pilot projects are described in this working report in addition to the individual computer programmes and prototypes, and examples and diagrams are presented. The programmes included are a geometry programme for the calculation of areas, lengths and volumes, a programme for the calculation of heat losses in buildings and for moisture in ...

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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)

In order to evaluate the role of Computed Tomography (CT) in prediction of nature, staging and follow-up of soft-tessue tumors, the authors examined by CT 124 patients with soft tissue neoplasms who later underwent surgery (116 cases) or fine needle biopsy (8 cases). Comparison between CT and surgical or anatomical results showed that CT was able to correctly predict the benignancy or malignancy of the masses in 76% of cases but it was very seldom able to allow an hystological prediction. On the contrary CT was found to be a very useful tool for pre-therapeutic staging and follow-up of the tumors, because it gave many diagnostic information which influenced therapeutic choiches and strategies.

International Nuclear Information System (INIS)

In this paper, the widely used models of Taitel-Dukler and Weisman et al. are extrapolated to microgravity levels to compare predicted flow pattern boundaries for horizontal and vertical flows. Efforts have been made to analyze how the two-phase flow models available in the literature predict flow regime transitions in microgravity. The models of Taitel-Dukler and Weisman et al. have been found to be more suitable for extrapolation to a wide range of system parameters than the other two-phase flow regime maps available in the literature. The original criteria for all cases are used to predict the transition lines, except for the transition to dispersed flow regime in case of the Weisman model for horizontal flow. The constant 0.97 on the righthand side of this correlation should be two times that value, i.e., 1.94, in order to match this transition line in their original paper.

Science.gov (United States)

10Oberkampf, W.L., Pilch, M., and Trucano, T.G., Predictive Capability Maturity Model for Computational Science and. Engineering, Sandia Report ...

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Research Center last approximately 1.5 hours and include stops at the Space Weather Prediction Center, ESRL Global Monitoring Division for information on the carbon dioxide...

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This paper discusses the application of a Computational Fluid Dynamics (CFD) code (FLUENT) to predict temperature and velocity profiles, and particle trajectories in an industrial fired by a low NO{sub x} pulverized coal swirl burner. The predictions of the code were compared to experimental measurements of gas temperature, particle size distribution, and particle velocities. The diagnostics employed were a suction pyrometer and a Particle Counter Sizer Velocimeter Probe (PCSV-P). Good agreement was found between the temperature predictions and the measurements. In situ particle size distributions were predicted accurately using the Baum and Street model with a swelling factor of zero. The numerical modeling indicated that the Type II flow issued from the burner could be transformed into Type III flow, by eliminating swirl from the primary air stream, which provided the preferred particle trajectories ...

UK PubMed Central (United Kingdom)

Species invasions are a principal component of global change, causing large losses in biodiversity as well as economic damage. Invasion theory attempts to understand and predict invasion success and...Full Text Available

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Composite Sandwich Panels under Different Thermal Environments, Composite Structures, Vol. 25,. July 1993, pp. 227239. 11. Ko, William L., Mechanical and ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Aim- To explore whether the subspecific genetic entities of Acacia saligna occupy different bioclimatic niches in their native and introduced ranges and whether these niches are predictable using species distribution models (SDMs). Location- Australia, South Africa and the Mediterranean Basin. Methods- Species distribution models were developed in MAXENT using six climatic variables to calculate the climatic suitability of the ranges of A.saligna. We assessed (1) the subspecific niche differences identified by SDMs using measures of niche overlap and model performance; (2) the ability of SDMs to predict the most likely subspecific genetic entities present in South Africa based on comparisons to genetic data; and (3) the ability of SDMs to predict the most likely subspecific geneti...

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Hemez9 on the Predictive Capability Maturity Model, and for their feedback on the CAS d uring a 2 007 technical interchange meeting in Albuquerque, NM. ...

CERN Document Server

This paper proposes an adaptive morphological dilation image coding with context weights prediction. The new dilation method is not to use fixed models, but to decide whether a coefficient needs to be dilated or not according to the coefficient's predicted significance degree. It includes two key dilation technologies: 1) controlling dilation process with context weights to reduce the output of insignificant coefficients, and 2) using variable-length group test coding with context weights to adjust the coding order and cost as few bits as possible to present the events with large probability. Moreover, we also propose a novel context weight strategy to predict coefficient's significance degree more accurately, which serves for two dilation technologies. Experimental results show that our proposed method outperforms the state of the art image coding algorithms available today.

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... turbine blade heat-transfer and study the heat-transfer augmentation in idealized geometry and its ... responsible for heat transfer augmentation. ...

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ground strike hazards 3) Advancements in the initialization of numerical weather prediction models through better identification of deep convection 4) Improved routing of...

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rotor flow field in which the main rotor operates. The majority of ..... early separation predicted by their CFD code was ...... Airfoil, AGARD Fluid Dynamics Panel ...

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be due to flow separation and reattachment, rather than transition. The analysis predicted a .... lations of Transonic Fan Performance," AGARD Propulsion ...

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... To maximise heat transfer rates, many heatshield designs make use of heat transfer augmentation devices such as large numbers of pin-fin ...

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We propose a combined migration velocity analysis and imaging method based on Kirchhoff integral migration and reverse time migration, using the residual curvature analysis and layer stripping strategy to build the velocity model. This method improves the image resolution of Kirchhoff integral migration and reduces the computations of the reverse time migration. It combines the advantages of efficiency and accuracy of the two migration methods. Its application in tunnel seismic prediction shows good results. Numerical experiments show that the imaging results of reverse time migration are better than the imaging results of Kirchhoff integral migration in many aspects of tunnel prediction. Field data show that this method has efficient computations and can establish a reasonable velocity model and a high quality imaging section. Combination with geological information can make an accurate prediction of the front of the ...

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... each star goes. The results of (1) are compared with predictions based on (2) and on single star evolution theory to discover the various stages which occur. ...

UK PubMed Central (United Kingdom)

It is one of the central aims of the philosophy of science to elucidate the meanings of scientific terms and also to think critically about their application. The focus of this essay is the scientific...Full Text Available

International Nuclear Information System (INIS)

Research highlights: #-># The building occupancy affecting the cooling load prediction is studied. #-># PENN model is adopted in this study for predicting the building cooling load. #-># Statistical approach is adopted to result a less prejudice prediction performance. #-># Results show that occupancy data can significantly improve the prediction. -- Abstract: Building cooling load prediction is one of the key factors in the success of energy-saving measures. Many computational models available in the industry today have been developed from either forward or inverse modeling approaches. However, most of these models require extensive computer resources and involve lengthy computation. This paper discusses the use of data-driven intelligent approaches, a probabilistic entropy-based neural (PENN) model to predict the cooling load of a building. ...

UK PubMed Central (United Kingdom)

BackgroundAmino-terminal signal peptides (SPs) are short regions that guide the targeting of secretory proteins to the correct subcellular compartments in the cell. They are cleaved...Full Text Available

International Nuclear Information System (INIS)

Significant temperature differences occur between the internal structure and the outer skin of the Space Shuttle Orbiter as it returns from space. These temperature differences cause important thermal stresses. A finite element model containing thousands of degrees of freedom is used to predict these stresses. A ground test was performed to verify the prediction method. The analysis and test results compare favorably. (orig.).

International Nuclear Information System (INIS)

The author describes the results of post-test analyses of PANDA transient (M-series) tests M2 and M3. The purpose of the PANDA post-test analysis activity is to demonstrate that TRACG is applicable for the calculation of long-term SBWR containment response to a LOCA. Comparisons between TRACG predictions and test measurements are presented and discussed in the dual context of what the test results show and the capability of TRACG to predict their key features

Energy Technology Data Exchange (ETDEWEB)

We present a modification of the closed-loop state space model for AO control which allows delays that are a non-integer multiple of the system frame rate. We derive the new forms of the Predictive Fourier Control Kalman filters for arbitrary delays and show that they are linear combinations of the whole-frame delay terms. This structure of the controller is independent of the delay. System stability margins and residual error variance both transition gracefully between integer-frame delays.

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Performance predictions have been made for attached-sunspace types of passively solar heated buildings. The predictions are based on hour-by-hour computer simulations using computer models developed in the framework of PASOLE, the Los Alamos Scientific Laboratory (LASL) passive solar energy simulation program. The models have been validated by detailed comparison with actual hourly temperature measurements taken in attached-sunspace test rooms at LASL.

Science.gov (United States)

In this work, energy-based features for gear fault diagnosis and prediction are proposed. The instantaneous energy density is shown to obtain high values when defected teeth are engaged. Three methods are compared in terms of sensitivity, reliability and computation effectiveness. The Wigner Ville distribution is contrasted to the wavelet transform and the newly proposed empirical mode decomposition scheme. It is shown that all three methods are capable of a reliable prediction. An empirical law, which relates the energy content to the crack magnitude is established.

Energy Technology Data Exchange (ETDEWEB)

The workshop focused on strategies for promoting and developing engineering level transonic flutter prediction techniques. The technology of transonic aerodynamics is currently undergoing rapid development. Significant progress is being made to solve the inherently nonlinear equations describing unsteady motions of wings in transonic flow, while the availability of reliable and efficient computational methods will greatly enhance the ability to predict the aeroelastic behavior of modern aircraft operating under transonic flow conditions.

Science.gov (United States)

This paper presents a case study in the design and implementation of a numerical weather prediction model on a supercomputer (CRAY-1). Following a historical introduction to the evolution of the model, the governing equations of the model are presented and the numerical solution of these forecast equations is described. A brief tutorial on the architecture of the CRAY-1 is presented with a discussion of how it affects the choice of algorithms and code design of the model. A summary of the advantages gained by use of the vector aspects of the CRAY-1 is included.

UK PubMed Central (United Kingdom)

MicroRNAs are short (∼22 nucleotides) noncoding RNAs that regulate the stability and translation of mRNA targets. A number of computational algorithms have been developed to help predict which...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Accurately predicting wind turbine blade loads and response is important for the proper design of wind turbines. The need to accurately predict both deterministic and stochastic blade loads is now widely recognized. Previous rotor code development and validation efforts at NREL have concentrated on prediction of deterministic and stochastic blade loads for rigid hub rotors. During the past year this effort was expanded for predicting blade and shaft loads for two-bladed teetering hub rotors. The NREL (formerly SERI) Teetering Rotor Analysis Program (STRAP), a derivative of the Force and Loads Analysis Program (FLAP), can include the effects of rotor undersling, delta-3 and the effects of a concentrated hub mass. The degrees of freedom include rotor teeter and symmetric and asymmetric rotor flap modes. A time-dependent, prescribed yaw motion can also be input to the code. Loads due to turbulent wind ...

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The objective of this study is to develop an artificial neural network (ANN) model to predict the thermal conductivity of ethylene glycol-water solutions based on experimentally measured variables. The thermal conductivity of solutions at different concentrations and various temperatures was measured using the cylindrical cell method that physical properties of the solution are being determined fills the annular space between two concentric cylinders. During the experiment, heat flows in the radial direction outwards through the test liquid filled in the annual gap to cooling water. In the steady state, conduction inside the cell was described by the Fourier equation in cylindrical coordinates, with boundary conditions corresponding to heat transfer between the solution and cooling water. The performance of ANN was evaluated by a regression analysis between the predicted and the experimental values. The ANN predictions ...

Energy Technology Data Exchange (ETDEWEB)

Theoretical prediction of nuclear masses is analyzed as a pattern recognition problem on the N-Z plane. A global pattern is observed by plotting the differences between measured masses and Liquid Drop Model (LDM) predictions. After unfolding the data by removing the smooth LDM mass contributions, the remaining microscopic effects have proved difficult to model, although they display a striking pattern. These deviations carry information related to shell closures, nuc]ear deformation and the residual nuclear interactions. In the present work the more than 2000 known nuclear masses are studied as an array in the N-Z plane viewed through a mask, behind which the approximately 7000 unknown unstable nuclei that can exist between the proton and neutron drip lines are hidden. We show here that employing a Fourier transform deconvolution method these by masses can be predicted with similar accuracy than standard methods. We believe ...

International Nuclear Information System (INIS)

Theoretical interpretation of fast-charged-particle spectra, observed in the #alpha#-particle-induced reactions on the s-d shell nuclei (A = 24-28), in terms of the Intranuclear Cascade Model and the GDH exciton model (ALICE) is presented. The de-excitation of the excited residual nuclei is accounted for by the evaporation process. The theoretically predicted fast-proton and #alpha#' spectral shapes compare reasonably well with the corresponding measured spectra. However, the magnitude depends critically (as expected) on the reaction cross section employed by the model. As a first step to improve the model predictability of the reaction products, a closer look at the calculation of the #alpha#-particle reaction cross sections was undertaken. A microscopic approach using the optical theorem of Glauber's theory was employed to estimate the #alpha#-induced reaction cross sections for the light target nuclei under consideration. The calculated ...

International Nuclear Information System (INIS)

Reduced-Moderation Water reactor (RMWR) is a light water breeder reactor developed by Japan Atomic Energy Research Institute (JAERI). The RMWR comprises tight lattice fuel assemblies with gap clearance of around 1.0 mm to reduce water volume ratio to achieve a high conversion ratio. It is important to estimate the thermal hydraulic safety margin of the tight lattice core of the RMWR. In the present study, the boiling transition (BT) prediction performance of the subchannel analysis code NASCA developed for the current BWR cores was assessed for series of tight lattice critical heat flux (CHF) experiments performed in JAERI. The test section was a 7-rod bundle with rod diameter of 12.3 mm, rod gap of 1.0 mm and heated length of 1.8m. Axial power distribution was flat. With a simple subchannel model, the code overestimates the critical power in the high mass velocity region, although the predicted critical powers in the low mass velocity region ...

CERN Document Server

Simple, one-zone models for inhomogeneous chemical evolution of the Galactic halo are used to predict the number fraction of zero-metallicity, Population III stars, which currently is empirically estimated at < 4e-4. These analytic models minimize the number of free parameters, highlighting the most fundamental constraints on halo evolution. There are disagreements of at least an order of magnitude between observations and predictions in limiting cases for both homogeneous Simple Model and Simple Inhomogeneous Model (SIM). Hence, this demonstrates a quantitative, unambiguous discrepancy in the observed and expected fraction of Population III stars. We explore how the metallicity distribution of the parent enrichment events f(z_0) drives the SIM and predictions for the Population III fraction. The SIM shows that the previously-identified "high halo" and "low halo" populations are consistent with a continuous evolutionary ...

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In this article, the ability of artificial neural networks in prediction of separation in steady two dimensional boundary layer flows is studied. Data for network training is extracted from numerical solution of an ODE obtained from Von Karman integral equation with approximate one parameter Pohlhousen velocity profile. As an appropriate neural network, a two layer radial basis generalized regression artificial neural network is used. The results shows good agreements between the overall behavior of the flow fields predicted by the artificial neural network and the actual flow fields for some cases. The method easily can be extended to unsteady separation and turbulent as well as compressible boundary layer flows. (author)

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The goal of this project is to provide materials engineers, chemical engineers and plant operators with a software tool that will enable them to predict localized corrosion of process equipment including fabricated components as well as base alloys. For design and revamp purposes, the software predicts the occurrence of localized corrosion as a function of environment chemistry and assists the user in selecting the optimum alloy for a given environment. For the operation of existing plants, the software enables the users to predict the remaining life of equipment and help in scheduling maintenance activities. This project combined fundamental understanding of mechanisms of corrosion with focused experimental results to predict the corrosion of advanced, base or fabricated, alloys in real-world environments encountered in the chemical industry. At the heart of this approach is the development of models ...

British Library Electronic Table of Contents (United Kingdom)

Noninvasive prediction of vertebral body strength under compressive loading condition is a valuable tool for the assessment of clinical fractures. This paper presents an effective specimen-specific approach for noninvasive prediction of human vertebral strength using a nonlinear finite element (FE) model and an image based parameter based on the quantitative computed tomography (QCT). Nine thoracolumbar vertebrae excised from three cadavers with an average age of 42 years old were used as the samples. The samples were scanned using the QCT. Then, a segmentation technique was performed on each QCT sectional image. The segmented images were then converted into three-dimensional FE models for linear and nonlinear analyses. A new material model was implemented in our nonlinear model being more...

British Library Electronic Table of Contents (United Kingdom)

Abstract The Brazilian Atlantic Forest is one of the richest biodiversity hotspots of the world. Paleoclimatic models have predicted two large stability regions in its northern and central parts, whereas southern regions might have suffered strong instability during Pleistocene glaciations. Molecular phylogeographic and endemism studies show, nevertheless, contradictory results: although some results validate these predictions, other data suggest that paleoclimatic models fail to predict stable rainforest areas in the south. Most studies, however, have surveyed species with relatively high dispersal rates whereas taxa with lower dispersion capabilities should be better predictors of habitat stability. Here, we have used two land planarian species as model organisms to analyse the patterns ...

Energy Technology Data Exchange (ETDEWEB)

Accurate prediction of tube surface temperature is important for determining whether accelerated superheater corrosion will occur in kraft recovery boilers. A heat transfer model, which combines an iterative numerical solution scheme with a more realistic flue gas flow field obtained from the CFD code FLUENT, has been developed to predict the tube, steam and flue gas temperatures in the superheater region. Results of tests performed for a recovery boiler show that temperatures predicted using the model are in good agreement with actual temperatures measured using thermocouples. The presence of a large flue gas recirculation zone above the bullnose is shown to have an adverse effect on the heat transfer in the superheater region. 9 refs., 12 figs., 1 tab.

Energy Technology Data Exchange (ETDEWEB)

To predict the fatigue life of fiber reinforced composites, fatigue process of CFRP laminates of [0 /90 ]{sub s} is investigated and the influence of damages occurring at fiber, matrix and fiber/matrix interface on the various critical strengths and the relationship between residual critical strength and failure are discussed. As a result, it was shown that fatigue strength (i.e. fatigue life) consisted of residual critical strength and stresses occurring at each layer (0 and 90 layers) and interlayer. Moreover, the fatigue failure occurred because the residual critical strength of each layer and interlayer decreased with dependence of their microdamage densities, so that the fatigue life can be predicted by evaluating microdamage behavior in fatigue process. (orig.) 14 refs.

British Library Electronic Table of Contents (United Kingdom)

Despite the proven utility of the Universal Soil Loss Equation (USLE) to predict soil rainfall erosion, it has limited precision in predicting soil loss in some soil series. Also, runoff is a factor in rainfall erosion and some models, such as the modified USLE (USLE-M), include runoff in predicting soil erosion. The soil erodibility factor is an essential component in both models and this may be affected by application of soil conditioners, such as polyacrylamide (PAM). The objectives of this study were to determine the effects of different rates of PAM (0, 1, 2, 4, and 6kgha-1) applied with sprinkler irrigation water, followed by two sprinkler irrigations with no PAM, on the erodibility of a loam soil under a rainfall simulator in a laboratory. The range of erodibility factor Ku obtained...

British Library Electronic Table of Contents (United Kingdom)

Biotin is an essential water-soluble vitamin crucial for maintaining normal body functions. The importance of biotin for human health has been under-appreciated but there is plenty of opportunity for future research with great importance for human health. Currently, carrying out predictions of biotin metabolism involves tedious manual manipulations. In this paper, we report the development of BiotinNet, an internet based program that uses Bayesian networks to integrate published data on various aspects of biotin metabolism. Users can provide a combination of values on the levels of biotin related metabolites to obtain the predictions on other metabolites that are not specified. As an inherent feature of Bayesian networks, the uncertainty of the prediction is also quantified and reported to...

British Library Electronic Table of Contents (United Kingdom)

To test whether the dose addition and independent action models can predict the combined toxicity of the mixtures of phenol and aniline derivatives, six phenolic and two aniline derivatives were selected as the test components. The inhibition toxicity of the derivatives and their mixtures to Vibrio qinghaiensis sp.-Q67 indicated that all dose?response relationships could be effectively described by the Weibull function with correlation coefficients greater than 0.99. The combined toxicity of two equivalent-effect concentration ratio mixtures and eight uniform design concentration ratio mixtures could be predicted successfully by the dose addition model within 95% confidence intervals. However, it was also well predicted by the independent action model, especially at lower concentrations.

International Nuclear Information System (INIS)

Dryout predictions using a multi-flood model for the annular two-phase flow regime are compared against dryout data obtained for BWR condition. The multifluid model treats two-phase flow as composed of distinct fluid regions (fluids) and individual conservation equations are applied to each fluid. Dryout is assumed to occur when flow rate of one of the liquid films becomes zero. The factor is extended to cover dryout data for very short boiling lengths. The present study involves wide ranges in geometries, heat flux distributions, and fluid concentrations. The accuracy of dryout power prediction is found to be as good as that of empirical correlations. It is confirmed that within a single analytical framework, the model can handle various classes of dryout analyses whereas the existing equilibrium models cannot.

British Library Electronic Table of Contents (United Kingdom)

The rolls and stand deflections induced by rolling force lead to a significant decrease in the radius prediction accuracy of the ring product in the in-plane roll-bending of strip. To precisely predict the deflections and control the radius, a new analytical model is developed. Numerical implementation is presented to solve the theoretical rolling force, the deflections as well as the inherent force-deflection relationship considering the interactions of the strip workpiece, the rolls and the stand. A series of profile measurements of the formed ring parts are made to assess the accuracy of the predicted deflections. Different control approaches are used in the experiments to validate the radius control model. The experimental results show that the model is reliable to control the radii wi...

British Library Electronic Table of Contents (United Kingdom)

Background There is some evidence that a patient?s pre-operative condition influences short-term and long-term post-operative outcomes. The aim of the present study is to compare the physiological and operative severity score for the enumeration of mortality and morbidity (POSSUM) and modified Glasgow prognostic score (mGPS) models in the prediction of post-operative outcome, both short term and long term, in patients undergoing resection of oesophago-gastric cancer. Patients and Methods Patients who underwent curative resection for oesophago-gastric cancer from January 2005 to May 2009 and who had data to score the POSSUM, P-POSSUM, O-POSSUM and mGPS models were included in the study. Observed morbidity and mortality rates were compared with predicted outcome in different risk groups. Bot...

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International Nuclear Information System (INIS)

A discussion is given of uranium as an energy source in The Australian economy. Figures and predictions are presented on the world supply-demand position and also figures are given on the added value that can be achieved by the processing of uranium. Conclusions are drawn about Australia's future policy with regard to uranium (R.L.).

UK PubMed Central (United Kingdom)

While it has been established that microRNAs (miRNAs) play key roles throughout development and are dysregulated in many human pathologies, the specific processes and pathways regulated by individual...Full Text Available

International Nuclear Information System (INIS)

The Flory model is applied to predict the isobaric expansion coefficients, ?P, isentropic, ?S, and isothermal, ?T, compressibilities and speeds of sound, u, of the highly complex mixtures: hydroxyether + alkane, + dibutylether, + 1-butanol or + 2-methoxyethanol, 1-alkanol + alkane, and 1-alkanol + dibutylether. Predictions were obtained using the energetic parameter, ?12, determined from values of excess enthalpies, HE, and from values of the excess isochoric internal energies, UVE, at equimolar composition. No meaningful differences exist between such predictions. Deviations between experimental and calculated values are lower than 2% for mixtures containing alkoxyethanols. Poorer results are obtained for 1-alkanol + dibutylether mixtures with deviations up to 5%. It is shown that predictions on ?P, ?S, ?T, and u essentially depend on structural effects and not on the orientational effects present in ...

UK PubMed Central (United Kingdom)

The functional outcome after stroke is unpredictable; it is not accurately predicted by clinical pictures upon hospital admission. The presence of apoptotic neurons in the ischemic penumbra and perihematoma...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundWith a growing number of genetic tests becoming available to the health and consumer markets, genetic health care providers in Canada are faced with the challenge of developing...Full Text Available

Science.gov (United States)

Test firings of 120-mm rounds were performed to characterize effects due to the combustible cartridge cases used. Comparisons were made between measured ballistic parameters, especially gas pressures, and those predicted by computerized simulation calcula...

UK PubMed Central (United Kingdom)

BackgroundThere is a strong inverse relationship between final vessel diameter and subsequent risk of treatment failure after coronary stent deployment. The aim of this study was...Full Text Available

UK PubMed Central (United Kingdom)

We combine data from the Latin American Migration Project and the Mexican Migration Project to estimate models predicting the likelihood of taking of first and later trips to the United States...Full Text Available