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We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

Science.gov (United States)

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

Czech Academy of Sciences Repository

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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 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 ...

International Nuclear Information System (INIS)

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

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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.

UK PubMed Central (United Kingdom)

Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V...Full Text Available

International Nuclear Information System (INIS)

Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of Pd1-xAgx random alloys in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the coherent-potential approximation. The single crystal and polycrystalline elastic constants and the Debye temperature are calculated for the whole range of concentration, 0?x?1. It is shown that the variation in the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from a simple linear or parabolic trend. The complex electronic origin of these anomalies is demonstrated.

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 ...

CERN Document Server

This thesis is divided up into five chapters as outlined below. Chapter 1 gives the background to the techniques used in this thesis including X-ray structure determination and ab initio methods. An overview of some recent studies using ab initio methods to study transition metal complexes is also given. Chapter 2 investigates structural trans influence in a number of transition metal and p-block complexes. The database and ab initio studies showed that the classical trans influence model based on Pt(II) chemistry does not always hold. For some systems (eg. d sup 1 sup 0 s sup 0 for Sb sup V and Sn sup I sup V) the cis influence is of similar magnitude to the trans influence. For other systems (d sup 0), the trans influence is not as powerful as usually assumed. Chapter 3 is an investigation into the bridging chloride unit. A database study was performed on ...

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The structure of ammonium azide (NH{sub 4})N{sub 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{sup 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 ...

CERN Document Server

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

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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.

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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.

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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 ...

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.

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

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

British Library Electronic Table of Contents (United Kingdom)

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

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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.

Energy Technology Data Exchange (ETDEWEB)

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

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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 ...

International Nuclear Information System (INIS)

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

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. ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Series of typical -type and pseudo--type halogen-bonded complexes BClY and BBrY and hydrogen-bonded complex BHY (B = C2H4, C2H2, and C3H6; Y = F, Cl, and Br) have been investigated using the MP2/aug-cc-pVDZ method. A striking parallelism was found in the geometries, vibrational frequencies, binding energies, and topological properties between BXY and BHY (X = Cl and Br). It has been found that the lengths of the weak bond d(X)/d(H), the frequencies of the weak bond (X)/(H), the frequency shifts (XY)/(HY), the electron densities at the bond critical point of the weak bonds c(X)/c(H), and the electron density changes c(XY)/c(HY) could be used as measures of the strengths of typical -type and pseudo--type halogen/hydrogen bonds. The typical -type and pseudo--type halogen bond and hyd...

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

Science.gov (United States)

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

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

Energy Technology Data Exchange (ETDEWEB)

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

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

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 ...

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In the framework of the search for a ceramic material usable in the radioactive waste storage, uranium and thorium phosphates have been investigated. Their experimental synthesis conditions have been entirely reviewed, they lead to the preparation of four new compounds: U(UO{sub 2})(PO{sub 4}){sub 2}, U{sub 2}O(PO{sub 4}){sub 2}, UCIPO{sub 4}, 4H{sub 2}O, and Th{sub 4}(PO{sub 4}){sub 4}P{sub 2}O{sub 7}. Experimental evidenced are advanced for non existent compounds such as: U{sub 3}(PO{sub 4}){sub 4}, U{sub 2}O{sub 3}P{sub 2}O{sub 7} and Th{sub 3} (PO{sub 4}){sub 4}. Characterization by several techniques (X-rays and neutron powder diffractions, UV-Visible and Infra-red spectroscopies, XPS,...) were performed. The ab initio structure determination of U(UO{sub 2})(PO{sub 4}){sub 2} has been achieved by X-rays and refined by neutron diffractions. Through its physico-chemical analysis, we found that this compound was a new mixed valence uranium ...

Science.gov (United States)

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

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 ...

Energy Technology Data Exchange (ETDEWEB)

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 ...

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 dimers in a back-to-back ...

UK PubMed Central (United Kingdom)

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

British Library Electronic Table of Contents (United Kingdom)

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

British Library Electronic Table of Contents (United Kingdom)

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

CERN Document Server

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

British Library Electronic Table of Contents (United Kingdom)

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

UK PubMed Central (United Kingdom)

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

Science.gov (United States)

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

UK PubMed Central (United Kingdom)

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

Energy Technology Data Exchange (ETDEWEB)

The device is designed for automatic testing of the degree of discharge of tractive storage batteries (AB) for electric loaders, electric cars and electric ore locomotives. The basic electrical schematic of the device is cited.

Energy Technology Data Exchange (ETDEWEB)

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)

The helicase action of the Escherichia coli UvrAB complex on a covalently closed circular DNA template was monitored using bacterial DNA topoisomerase I, which specifically removes negative supercoils. In the presence of E. coli DNA topoisomerase I and ATP, the UvrAB complex gradually introduced positive supercoils into the input relaxed plasmid DNA template. Positive supercoils were not produced when E. coli DNA topoisomerase I was replaced by eukaryotic DNA topoisomerase I or when both E. coli and eukaryotic DNA topoisomerases I were added simultaneously. These results suggest that like other DNA helix-tracking processes, the ATP-dependent action of the UvrAM complex on duplex DNA simultaneously generates both positive and negative supercoils, which are not constrained by protein binding but are torsionally strained. The supercoiling activity of UvrAB on UV-damaged DNA was also studied using UV-damaged plasmid DNA and a ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

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.

CERN Document Server

Simulation approaches for nano-scale semiconductor devices

International Nuclear Information System (INIS)

... A simple representation of multiple scattering in simulation and reconstruction

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...

Science.gov (United States)

The zinc-blende (ZB) and wurtzite (W) structures are the most common crystal forms of binary octet semiconductors. In this work we have developed a simple scaling that systematizes the {ital T}=0 energy difference {Delta}{ital E}{sub W{minus}ZB} between W and ZB for all simple binary semiconductors. We have first calculated the energy difference {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) for AlN, GaN, InN, AlP, AlAs, GaP, GaAs, ZnS, ZnSe, ZnTe, CdS, C, and Si using a numerically precise implementation of the first-principles local-density formalism (LDF), including structural relaxations. We then find a {ital linear} scaling between {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) and an atomistic orbital-radii coordinate {ital {tilde R}}({ital A},{ital B}) that depends only on the properties of the free atoms {ital A} and {ital B} making up the binary compound {ital AB}. Unlike classical structural coordinates ...

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The subject of this volume is remote sensing for environmental monitoring and resource management. This session is divided in eight parts. First part is on general topics, methodology and meteorology. Second part is on geology, environment and land cover. Third part is on disaster monitoring. Fourth part is on operational status of remote sensing. Fifth part is on coastal zones and inland waters. Sixth and seventh parts are on forestry and agriculture. Eighth part is on instrumentation and systems. (A.B.). refs., figs., tabs.

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We show that the relation between D-branes and noncommutative tachyons leads very naturally to the relation between D-branes and K-theory. We also discuss some relations between D-branes and K-homology, provide a noncommutative generalization of the ABS construction, and give a simple physical interpretation of Bott periodicity. In addition, a framework for constructing Neveu--Schwarz fivebranes as noncommutative solitons is proposed.

International Nuclear Information System (INIS)

Papers presented at a meeting on indoor and outdoor climates on sites polluted with volatile organic chemicals. The papers deal with the subject of evaporation of organic chemicals on the polluted sites in relation to the influence on indoor and outdoor climates. Themes dealt with are diffusion through soils and transport of pollutants from the soil into buildings. (AB).

UK PubMed Central (United Kingdom)

In this study we show the effect of anti-sulfatide (RmAb) antibodies and inflammatory cytokines, TNF-α and IFN-γ in inducing myelin basic protein (MBP) degradation in myelin...Full Text Available

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CERN Document Server

Multiphase reacting flows

KoreaScience (Korea)

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Science.gov (United States)

No abstract prepared.

Science.gov (United States)

... DARPA UUV and the UUV support simulator. ... Modular connections for robot arm manipulators ... Intelligent mobile robots will be performing many ...

Science.gov (United States)

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

CERN Document Server

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

Science.gov (United States)

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

Energy Technology Data Exchange (ETDEWEB)

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

CERN Document Server

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

CERN Document Server

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

Energy Technology Data Exchange (ETDEWEB)

The authors review two types of simulators for the analysis of cosmic ray neutron-induced soft errors (SE's). One of them is the neutron-induced soft error simulator (NISES). A recently proposed nuclear reaction theory forms the foundation for the nuclear reaction database used in NISES. The other simulator, the simplified simulator MBGR, is based on a modified version of the burst generation rate (BGR) model. Both simulators accurately simulate neutron-induced SE rates (SER's). MBGR actually provides an easier and quicker estimation of neutron-induced SER's than NISES. On the other hand, NISES covers more applications; it simulates neutron-induced charge collection, multiple-bit SE, and [alpha]-induced SE analysis.

Energy Technology Data Exchange (ETDEWEB)

A special purpose hardware machine, which simulates up to one half-million gates and 2m byte RAM ICS at a 5 millisecond clock speed is described. This is accomplished with a hardware logic (HAL) simulator. This performance is achieved with 32 distributed special parallel processors, which utilize block oriented simulation technique. The technique promises a good cost hardware logic simulator. 7 references.

Science.gov (United States)

A stochastic wind simulation for VAWTs (VSTOC) has been developed which yields turbulent wind-velocity fluctuations for rotationally sampled points. This allows three-component wind-velocity fluctuations to be simulated at specified nodal points on the wi...

Science.gov (United States)

Computer simulations of agricultural finance and management may be helpful to students preparing for agricultural careers. Simulations would provide problem definition and problem solving in realistic interactions with complex and ambiguous situations similar to those encountered in farming. The paper describes a major financial problem for farmers, explores the implications of that problem for students, and outlines a computer-based simulation model which would give students experience in dealing with the problem. Data sources for simulations, potentials of interactive exercises among students, and advantages of using real data with existing ambiguities are described. The board game "AGRICULTURE" is discussed as a prototype for simulation. (LFL)

Science.gov (United States)

Sep 1, 2011 ... 2005. Computer simulation modeling of recreation use: current status, case studies, and future directions. Gen. Tech. Rep. RMRS-GTR-143. ...

Science.gov (United States)

... Accession Number : ADA541375. Title : A Simulation of the ECSS Help Desk with the Erlang a Model. Descriptive Note : Master's thesis. ...

KoreaScience (Korea)

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A variety of forecasting approaches have been used in the energy area. Forecast simulations provide a common basis for comparing the relative precision of different forecasting methods. This paper presents a forecast simulation made using smoothing procedures for forecasting time series. The simulation design, statistical analysis, and conclusions are provided.

KoreaScience (Korea)

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Science.gov (United States)

of fracture -stimulated geothermal reservoirs; 2) the development of ... of the mathematical simulation model of geothermal reservoirs. ...

KoreaScience (Korea)

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International Nuclear Information System (INIS)

... Union (INTAS), Brussels (Belgium) Science and Technology Center in Unkraine,

KoreaScience (Korea)

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In connection with the ERP project 'Dynamic modelling of staged gasification processes' a gasification simulator has been constructed. The simulator consists of: a mathematical model of the gasification process developed at Technical University of Denmark, a user interface programme, IGSS, and a communication interface between the two programmes. (BA)

KoreaScience (Korea)

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International Nuclear Information System (INIS)

Short communication.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

International Nuclear Information System (INIS)

The magnicon is a highly attractive candidate to be the RF source for a future multi-Tev linear collider. Physical models and computer codes have been developed which can provide start-to-end self-consistent simulations of a magnicon, including precise simulations of the high-convergence electron gun, RF-system, magnetic system, and beam collector. The 3-D beam dynamics simulations include realistic fields, finite beam size and transverse space charge effects. The codes allow one to provide steady-state simulations of the entire tube, so as to evaluate transient process of magnicon excitation, parasitic mode self-excitation, stability analysis, and tolerance analysis. The results of the simulations are found to be in good agreement with magnicon experiments. A brief description of the physical models and simulation codes employed will be given.

Energy Technology Data Exchange (ETDEWEB)

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

British Library Electronic Table of Contents (United Kingdom)

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

Energy Technology Data Exchange (ETDEWEB)

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

British Library Electronic Table of Contents (United Kingdom)

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

Energy Technology Data Exchange (ETDEWEB)

ABB High Voltage Cables AB started the MPS (More Power Submarine cables) project in 1993 with a view to exploring new technology opportunities. The goal is to design and type test a submarine HVDC cable for a capacity of 1200 MW at 600 kV. On the day before ABB announced its success in winning the contract for the world`s largest ever submarine HVDC link project for the gigantic Bakun project in Malaysia, ABB Power Systems described progress to date at a symposium in Karlskrona. The proceedings included a test demonstration on an extruded cable which eventually broke down at a stress of over 935 kV -not in the insulation itself but in the end terminations. The electric field was in excess of 200 kV/mm which is higher than ever before reported. (UK)

British Library Electronic Table of Contents (United Kingdom)

2-methylpropan-1-ol (isobutanol) is a leading candidate biofuel for the replacement or supplementation of current fossil fuels. Recent work has demonstrated glucose to isobutanol conversion through a modified amino acid pathway in a recombinant organism. Although anaerobic conditions are required for an economically competitive process, only aerobic isobutanol production has been feasible due to an imbalance in cofactor utilization. Two of the pathway enzymes, ketol-acid reductoisomerase and alcohol dehydrogenase, require nicotinamide dinucleotide phosphate (NADPH); glycolysis, however, produces only nicotinamide dinucleotide (NADH). Here, we compare two solutions to this imbalance problem: (1) over-expression of pyridine nucleotide transhydrogenase PntAB and (2) construction of an NADH-de...

Energy Technology Data Exchange (ETDEWEB)

;Contents: Comparison of Simulation Modules of TRANSYT and INTEGRATION Models; Evaluation of SCATSIM-RTA Adaptive Traffic Network Simulation Model; Comparison NETSIM, NETFLO I, and NETFLO II Traffic Simulation Models for Fixed-Time Signal Control; Traffic Flow Simulation Through Parallel Processing; Cluster Analysis as Tool in Traffic Engineering; Traffic Platoon Dispersion Modeling on Arterial Streets; Hybrid Model for Estimating Permitted Left-Turn Saturations Flow Rate; and Passing Sight Distance and Overtaking Dilemma on Two-Lane Roads.

Energy Technology Data Exchange (ETDEWEB)

This paper describes a simulation model for predicting end-use energy consumption in residential sectors of a city or region. In this model, the annual energy consumption of a dwelling is simulated from the occupants' schedule of living activities, weather data and energy efficiencies of appliances and dwellings. By summing up the simulation results for various household categories, total energy consumption for the residential sector in a region can be estimated. In this paper, energy consumption for Osaka City is simulated. The result is compared with statistical data. The effects of energy efficiency standards and urban heat island phenomena are examined. (author)

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

Science.gov (United States)

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 ...

International Nuclear Information System (INIS)

In this paper, numerical simulation of a concentric tube heat exchanger is presented to determine the convective heat transfer coefficient and friction factor in a smooth tube. Increasing the convective heat transfer coefficient can increase heat transfer rate in a concentric tube heat exchanger from a given tubular surface area. This can be achieved by using heat transfer augmentation devices. This work constitutes the initial phase of the numerical simulation of heat transfer from tubes employing augmentation devices, such as twisted tapes, wire-coil inserts, for heat transfer enhancement. A computational fluid dynamics (CFD) simulation tool was developed with CFX software and the results obtained from the simulations are validated with the empirical correlations for a smooth tube heat exchanger. The difficulties associated with the simulation of a heat exchanger augmented with ...

Energy Technology Data Exchange (ETDEWEB)

Field-grown snap bean plants were treated with simulated acidic rain applied either alone or in combination with ambient rain and the effects on growth and yield were determined. In plots where ambient rain was excluded, a retractable canopy was activated to shield the crop. Four levels of acidity at pH values of 5.0, 4.2, 3.4 and 2.6 were applied in four replicate treatments and the experiment was conducted in two successive years (1981 and 1982). In plots that received only simulated rain, yield was not adversely affected by acidic rain; in 1981, a positive linear relationship was present between acidity of simulated rain and yield, but in 1981, no effect was found. In contrast, in plots that received both simulated and ambient rain, a negative linear relationship between acidity in simulated rain and yield was observed in both years.

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Although computer simulation has played a central role in the study of nucleation and growth since the earliest molecular dynamics simulations almost 50 years ago, confusion surrounding the effect of finite size on such simulations have limited their applicability. Modeling solidification in molten tantalum on the BlueGene/L computer, we report here on the first atomistic simulation of solidification that verifies independence from finite size effects during the entire nucleation and growth process, up to the onset of coarsening. We show that finite size scaling theory explains the observed maximal grain sizes for systems up to about 8,000,000 atoms. For larger simulations, a cross-over from finite size scaling to more physical size-independent behavior is observed.

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This paper describes TENT, a system designed for integrating the various tools and parts of a CFD simulation system (CFD - Computational Fluid Dynamics) and the simulation code itself in one interactive simulation environment. Initially the system was intended to be a TEstbed for Numerical Turbine simulation but it turned out that the approach was general enough to be suitable for more complex simulation tasks in the field of aircraft simulation. The paper will give a brief description of a CFD simulation system and its component interactions, which are the basis for describing the Component Architecture based on CORBA. This includes the control architecture using an event model and data flow considerations. Because most CFD codes use parallelization techniques based on Message Passing, a so called MIMD Object Abstraction is described in ...

International Nuclear Information System (INIS)

For the recruitment, training and position qualification of the simulator instructors and feedback of training effect, the management approaches are formulated in 'The System for Simulator Training and Licensing Examination of Daya Bay Nuclear Power Station Operators'. The concrete requirements on the professional knowledge, work experience and foreign language ability of a simulator instructor are put forward. The process of instructor training is designed. The training items include the trainer training, pedagogy training, time management training, operation activities training during outage of unit, 'shadow' training and on-the-jot training on simulator courses. Job rotation is realized between simulator instructor and licensing personnel on site. New simulator instructor must pass the qualification identification. After a duration of 2 years, ...

UK PubMed Central (United Kingdom)

We examined the effect of spatial iconicity (a perceptual simulation of canonical locations of objects) and word-order frequency on language processing and episodic memory of orientation. Participants...Full Text Available

UK PubMed Central (United Kingdom)

Combined QM(PM3)/MM molecular dynamics simulations together with QM(DFT)/MM optimizations for key configurations have been performed to elucidate the enzymatic catalysis mechanism on the detoxification...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The Subseabed Disposal Program has recently completed a 30-day, 0.286-scale laboratory simulation of an In Situ Heat Transfer Experiment (ISHTE), scheduled for eventual deployment in the deep ocean 600 nautical miles north of Hawaii. 10 figures.

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This paper overviews the general features of computer program 'HEC-5, Simulation of Flood Control and Conservation Systems', with emphasis on the capabilities of the most recent release of HEC-5, Version 7.2, dated March 1991. HEC-5 can simulate the essential features and operation goals and constraints of simple or complex systems with simulation intervals ranging from minutes to one month. Single event flood analysis and period of record conservation analysis may be accomplished with the model. Flood control analysis includes balanced system operation for downstream damage centers with consideration of forecasted local flows and hydrologic routing. In addition, induced surcharge operation based on spillway gate regulation schedules can be simulated. Hydropower analysis may include run-of-river, peaking, and pumped storage plants as well as system power operation. Water supply ...

UK PubMed Central (United Kingdom)

Purpose.The hypothesis that drivers with homonymous hemianopia (HH) would take a lane position that increased the safety margin on their blind side was tested with a driving simulator.Methods.Twelve...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

In recent years the modelling of interannual climate variability has been studied, the atmospheric energy and water cycles, and climate simulations with the ECHAM3 model. In addition, the climate simulations of several models have been compared with special emphasis in the area of northern Europe

Science.gov (United States)

... Descriptors : *Terminal flight facilities, *Traffic ... Ground support, Queueing theory, Passengers ... Delay, Assessment, Stochastic processes, Ground ...

Science.gov (United States)

A previous paper introduced the use of wave digital filters as a basic building block for power system simulation, particularly suitable for real-time applications. This paper stresses the simulation of non-linear and switching elements, emphasizing the advantages of the wave filters implementation. The digital structure is maintained even when non-linear components change their characteristics or power electronic devices switch their states. As a very important by-product, the suppression of numerical oscillations related to the trapezoidal rule is achieved in a rather simple way, with no effects on simulation results.

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This paper describes a signal simulator which is designed to calibrate eddy current probes. By using simultaneously an excitation coil and an electrically conducting plane, the simulator can emulate signals which correspond to spot welds with different flaws. The presence of a conducting plane allows a wide variation of the amplitude and phase of the excitation coil voltage during the calibration of a probe. A mathematical model for the simulator is derived and used to study the variation of the impedance change upon the parameters of the probe. Numerical computation shows that the impedance change depends in an important way on the frequency of the excitation coil current.

Science.gov (United States)

... used their Phoenics code to simulate the effect of additives, such as talcum powder which was impregnated in combustible cartridge cases, on the ...

Science.gov (United States)

... operation, experimental data reduction, and application of PES results to studies related to estuarine and coastal sediment transport problems are ...

Science.gov (United States)

... that defines hydrometeor categories for the duration of the simulation ... and to observe the movement of any particular system ... particle settling occurred ...

KoreaScience (Korea)

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Science.gov (United States)

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Science.gov (United States)

This paper describes web based simulation of Shuttle launch operations and debris dispersion. Java

Science.gov (United States)

This paper reports that, to obtain better simulation results for a Canada deuterium uranium (CANDU) reactor operation, a new simulation method is developed that uses actual detector readings as a correction factor. Detector readings from a CANDU reactor are used to correct the calculated flux distribution during core calculation iterations. A suitable function is found to describe the relationship between the detector flux and the fluxes of mesh points around the detector. The new simulation method is tested by performing numerical calculations for the Wolsung reactor (a CANDU-600). The results show that the new method predicts the core state more accurately with fewer iterations.

Science.gov (United States)

the progressive simplification of composite sandwich panels. The equations ... The thermal and structural behavior of composite sandwich panels with a ...

Science.gov (United States)

... COMPUTERIZED SIMULATION, MOLDINGS, PROPELLANT GRAINS, IGNITION, COMBUSTIBLE CARTRIDGE CASES, COMBUSTION, HEAT ...

Science.gov (United States)

... AIR TRAFFIC, TERMINAL FLIGHT ... FLIGHT, RANDOM VARIABLES, STOCHASTIC PROCESSES ... COMPUTER PROGRAMS, QUEUEING THEORY. ...

Science.gov (United States)

Topics covered include: Methods of Helium Injection and Removal for Heat Transfer Augmentation; The

Energy Technology Data Exchange (ETDEWEB)

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

Energy Technology Data Exchange (ETDEWEB)

Simulation of the skim-off method for radon measurement by activated charcoal has been carried out by the finite elements method. The variation of radon concentration with peak appearance has been simulated. The thickness of the layer of charcoal removed after exposure and the time of peak appearance have been varied. For the charcoal and canister geometry used, the best results were found when the thickness of the layer removed was 1.72 mm.

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Motivation is given for a technique to more thoroughly test semiconductor equipment control systems. A description is given of a simulator-based control system testing technique. Potential benefits that could be realized by using this technique in the semiconductor industry as well as benefits documented by using this technique in other industries are described. Specific requirements for using the technique in the semiconductor industry are outlined. A summary of a survey of nine commercial simulation systems is given. Finally, the outcome of the survey is compared with the requirements for using the technique.

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The upgraded CDF II detector has collected first data during the initial operation of the Tevatron accelerator in Run II. The simulation of the CDF electromagnetic and hadronic central and upgraded plug (forward) calorimeter is based on the Gflash calorimeter parameterization package used within the GEANT based detector simulation of the Run II CDF detector. We present the results of tuning the central and plug calorimeter response to test beam data.

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The Finnish simulation code APROS and especially its 5-equation model is applied to modelling the horizontal steam generator. Different nodalizations are used in the secondary side of different models. Simulation results of the stationary state run are compared with results of RELAP5/MOD2 calculations and with an experimental plant data. (2 refs., 3 figs., 4 tabs.).

International Nuclear Information System (INIS)

Both the accuracy and real-time are quite strictly required for the RCS thermal-hydraulic model of the simulation of nuclear power station. So, a large amount of reasonable simplifications should be carried on. The author introduces the RCS thermal-hydraulic model of the full scope simulator of Daya Bay Nuclear Power Station, and emphasizes on the fundamental hypotheses and computation method of its kernel part--DEFI programme.

International Nuclear Information System (INIS)

This document describes the High Performance Electrical Modeling and Simulation (HPEMS) Global Verification Test Suite (VERTS). The VERTS is a regression test suite used for verification of the electrical circuit simulation codes currently being developed by the HPEMS code development team. This document contains descriptions of the Tier I test cases.

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The SciDAC2 accelerator project at SLAC aims to simulate an entire three-cryomodule radio frequency (RF) unit of the International Linear Collider (ILC) main Linac. Petascale computing resources supported by advances in Applied Mathematics (AM) and Computer Science (CS) and INCITE Program are essential to enable such very large-scale electromagnetic accelerator simulations required by the ILC Global Design Effort. This poster presents the recent advances and achievements in the areas of CS/AM through collaborations.

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The mainly instationary operation of a solar heated receiver can be simulated with sufficient accuracy only if data about the dynamic behavior are available. For this reason, the dynamic behavior of a solar cavity receiver with parabolic dish collector is investigated. The development of a mathematical simulation considering heat transfer and storage processes is presented and the procedure for a numerical solution is illustrated. The performance of the calculation method is finally demonstrated by simulating the passage of a cloud.

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This demonstration project uses modern simulation techniques to illustrate the important technologies and design variables that an auto-designer would consider in production a high efficiency, low emissions vehicle. Simulation and modeling techniques use the idea of capturing the relationships between real components of the systems with mathematical equations. These equations are then solved on a computer to simulate the behavior or performance of the system under various conditions. In the current demonstration project, we focus on many variations of a hydrogen-powered vehicle.

CERN Document Server

During the last years, large-scale simulations of realistic physical environments which support the interaction of multiple participants over the Internet have become increasingly available and economically significant, most notably in the computer gaming industry. Such systems, commonly called networked virtual environments (NVEs), are usually based on a client-server architecture where for performance reasons and bandwidth restrictions, the simulation is partially deferred to the clients. This inevitable architectural choice renders the simulation vulnerable to attacks against the semantic integrity of the simulation: malicious clients may attempt to compromise the physical and logical laws governing the simulation, or to alter the causality of events a posteriori. In this paper, we initiate the systematic study of semantic integrity in NVEs from a security point of view. We argue ...

British Library Electronic Table of Contents (United Kingdom)

This project is about the simulation design of an engine control unit (ECU) for an Otto cycle engine with electronic fuel injection (EFI). The simulation includes a model for the ECU as well as physical parameters of the engine, which allows closed-loop control and monitoring of various systems.This simulation has been realized using Simulink and Stateflow, which are components of Mathworks' MATLAB software.The program allows control of various parameters of the ECU, as well as the simulation of failures to verify that the designed ECU is fault-tolerant and can control the engine using an open loop control. The main function the ECU provides is fuel metering.Subsequently, this program could be used as a tool to quickly develop and test models of ECU in order to control an engine in laborat...

British Library Electronic Table of Contents (United Kingdom)

Piping in nuclear power plants is vital to the proper operation and safety of these facilities. To assure safety in the unlikely event of a pipe break, it is necessary to evaluate the consequences from the resulting whipping pipe on neighboring components and structures. Numerical simulations allow for rapid evaluation of these consequences. Before simulations can be accepted, however, the methodology and computer codes must be validated against experimental results. This paper uses a probabilistic approach to validate pipe whip simulations against limited experimental results. Probabilistic analysis software was developed and coupled to existing deterministic finite element software. An example of a whipping pipe impacting against a reinforced concrete slab was simulated. The described pr...

International Nuclear Information System (INIS)

The software package VIBA-lab1, which incorporates PIXE and RBS energy spectra simulation has now been extended to include the simulation of elemental maps from 3D structures. VIBA-lab1 allows the user to define a wide variety of experimental parameters, e.g. energy and species of incident ions, excitation and detection geometry, etc. When the relevant experimental parameters as well as target composition are defined, the program can then simulate the corresponding PIXE and RBS spectra. VIBA-LAB2 has been written with applications in nuclear microscopy in mind. A set of drag-and-drop tools has been incorporated to allow the user to define a three-dimensional sample object of mixed elemental composition. PIXE energy spectra simulations are then carried out on pixel-by-pixel basis and the corresponding intensity distributions or elemental maps can be computed. Several simulated ...

International Nuclear Information System (INIS)

Maps of wind resources were used to develop a method of evaluating climatic changes and their potential impacts on wind energy resources. Global IPCC climate change scenarios were used to predict climatic conditions for the future, while past wind resource availability was simulated and validated using NCEP and NCAR reanalysis data as well as observed meteorological data from Environment Canada. The simulations were used to compare each 5-year period with a 50-year reference period. Regional scale climate change impacts were evaluated using a statistical dynamic down-scaling method. Advanced meteorological models were used to predict wind flow patterns across specific landscapes. The evolution of past wind resource availability was then simulated. Five-year wind resource simulations for a 50-year period were simulated at 25 km"2 wind speeds at 80 m above the ground. Average wind ...

Energy Technology Data Exchange (ETDEWEB)

Piping in nuclear power plants is vital to the proper operation and safety of these facilities. To assure safety in the unlikely event of a pipe break, it is necessary to evaluate the consequences from the resulting whipping pipe on neighboring components and structures. Numerical simulations allow for rapid evaluation of these consequences. Before simulations can be accepted, however, the methodology and computer codes must be validated against experimental results. This paper uses a probabilistic approach to validate pipe whip simulations against limited experimental results. Probabilistic analysis software was developed and coupled to existing deterministic finite element software. An example of a whipping pipe impacting against a reinforced concrete slab was simulated. The described probabilistic approach was used to validate the numerical simulations. The conclusions obtained ...

International Nuclear Information System (INIS)

Since the 1970s, Danish electricity supply has been dependent on imported coal. This has lead to greater reliability of supply, as could be seen during the Gulf War when Danish electricity prices remained stable in contrast to conditions in other countries. The disadvantage is the air pollution caused by coal combustion. This is regulated, it is stated, by several international laws and agreements, and these are named here. The nature of this form of pollution is explained in relation to actual Danish power plants and their efforts to reduce emissions of sulphur dioxide and nitrogen oxides. Carbon dioxide, which is a greenhouse gas, is also emitted. Danish environmental policy concentrates on these problems. The efforts of the electric power companies to reduce air pollution are detailed, both nationally and internationally, and their positive consequences are described. Desulphurization and denitrification costs are claimed to be 4.6 Danish oere and 1.9 Danish oere per year per kWh ...

CERN Document Server

The influence of extended convective mixing (overshoot) on asymptotic giant branch stellar evolution is investigated in detail. The extended mixing is treated time-dependently, and the efficiency declines exponentially with the geometric distance from the convective boundary. It has been considered at all convective boundaries, including the He-flash convection zone in the intershell region which forms during the thermal pulses. Both the structural and the chemical evolution are affected by the inclusion of overshoot. The main results include a very efficient third dredge-up which leads to the formation of carbon stars of low mass and luminosity. A C13 pocket which may serve as a neutron source for the s-process can form after the third dredge-up has reached into the C12 rich intershell. Overshoot applied to the pulse-driven convective zone during the He-flash leads to a deeper penetration of the bottom of this convective zone into the C/O core below the He-burning shell. This in turn ...

Energy Technology Data Exchange (ETDEWEB)

Vaarst Vestervang (Denmark) comprises 16 villas and 1 communal building. The complex was designed by the inhabitants themselves with the aim of polluting the environment as little as possible. The land area constitutes 69.000 square meters where it is possible to grass animals. The document reports a measuring programme concerning the overall heat consumption as one of the main aims of the inhabitants is to save energy and thus contribute to the protection of the environment. The capacity of the solar collectors predominantly used in the building complex was 235 kWh/m{sup 2}. Supplementary heating is provided by boilers fired with wood. The measuring system is described in detail. Tables show the influence of heat transmission losses, ventilation, airing out of rooms, the angle of the sun`s rays within the buildings and heating needs on energy consumption. Energy consumption data is presented in relation to the forms of space and water heating utilized. Daily measurements were also ...

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...

Energy Technology Data Exchange (ETDEWEB)

This richly illustrated toolbook and atlas contains information on all aspects of nmr diagnostic imaging of benign or malignant neoplasms of female and male mammary glands. It offers pinpointed guidance and insight for vocational training and continuing training of radiology assistants, students and medical radiologists. (orig./AJ) [German] Die MRT als hochaufloesendes und schaedigungsfreies Diagnostikum gewinnt gerade in der emotional stark besetzten Mammadiagnostik zunehmend an Bedeutung. Dennoch beherrschen nur wenige Zentren im deutschsprachigen Raum diese Technik, die - eine hohe Reproduzierbarkeit bei fehlender Belastung fuer die Patientin bietet, - invasive Karzinome bereits ab einer Groesse von 5 mm mit hoher Zuverlaessigkeit ausschliessen kann und - gerade bei widerspruechlichen Befunden zwischen klinischer Untersuchung, Roentgenmammographie und perkutaner Biopsie eine wesentliche Entscheidungshilfe bieten kann. Aus einem der fuehrenden Zentren in der ...

International Nuclear Information System (INIS)

Doping of manganese (Mn3+/Mn4+) into the Aurivillius phase Pb1-xBi4+xTi4-xMnxO15 was carried out using the molten salt technique for various Mn concentrations (x=0, 0.2, 0.4, 0.6, 0.8, and 1). Single phase samples could be obtained in the composition range with x up to 0.6 as confirmed by X-ray and neutron diffraction analysis. Dielectric measurements show a peak at 801, 803, 813 and 850 K for samples with x=0, 0.2, 0.4, and 0.6, respectively, related to the ferroelectric transition temperature (Tc). The main contribution of the in-plane polarization for x?0.2 which was calculated from the atomic positions obtained by the structure analysis is the dipole moment in the Ti(1)O6 layer; however, for x?0.4 the polarization originates from the dipole moment in the Ti(2)O6 layer. Mn doping in the Pb1-xBi4+xTi4-xMnxO15 does not show any long range magnetic ordering. -- Graphical abstract: The dipole moment of TiO6 dependence of x in Pb1-xBi4+xTi4-xMnxO15 (0?x?0.6): (a) along a-axis and (b) on ...

Energy Technology Data Exchange (ETDEWEB)

The plasma plume generated by a new type of high energy Janitor known as the railplug, is examined. The railplug is a miniaturized railgun that has the potential for improving ignition characteristics of combustible mixtures in engines. The objective of the study is to gain an uderstanding of the characteristics of the plasma created by a transparent railplug, and to validate a multidimensional computer simulation of the plasma and shock fronts. The nature of the plume emitted by the railplug was examined for three levels of electrical energy while firing into air at a pressure of 1 atm. The computer model is to be used to predict trends in railplug performance for various railplug designs, energies, and ambient conditions. The velocity of the plasma movement inside a transparent railplug was measured, as well as the velocity of the plume ejected from the cavity. A shock is produced at the initiation point of the arc and propagates down the cavity, eventually ...

International Nuclear Information System (INIS)

Ion implantation and subsequent annealing are essential stages in today's advanced CMOS processing. Although the dopant implanted profile can be accurately predicted by analytical fits calibrated with SIMS profiles, the damage has to be estimated with a binary collision approximation implant simulator. Some models have been proposed, like the '+n', in an attempt to simplify the anneal simulation. We have used the atomistic kinetic Monte Carlo dados to elucidate which are the implant modeling features most relevant in the simulation of transient enhanced diffusion (TED). For the experimental conditions studied we find that the spatial correlation of the I, V Frenkel pairs is not critical in order to yield the correct I supersaturation, that can be simulated just taking into account the net I-V excess distribution. In contrast to, simulate impurity clustering/deactivation when there ...

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

We investigate the formation of nanostructures in 2D strained alloys on face centered cubic (111) surfaces by means of equilibrium Monte Carlo simulations. In the framework of an off-lattice model, we consider one monolayer of two bulk-immiscible adsorbates A and B with negative and positive misfit relative to the substrate, respectively. Simulations show that the adsorbates partly self-organize into island or stripe-like patterns. We show how these structures depend on the relative misfits, interaction, and concentration of components. The morphology is quite different for phase separation and intermixing regimes.

International Nuclear Information System (INIS)

Tests for the applicability of a CFD (Computational Fluid Dynamics) code for simulating activity transport in PNA (Pulsed Neutron Activation) fluid measurements have been performed. The CFD code was combined with a Monte Carlo code used for the calculation of the initial activity distribution. The results from the calculations show that it is possible to use CFD for calculation of the activity distribution in PNA. The mainly qualitative results in this work are encouraging and suggest further work. In the continuation of this work a response function for the gamma detector will be calculated so that a PNA time spectrum can be simulated. A more accurate comparison with experimental data can then be performed

Energy Technology Data Exchange (ETDEWEB)

This revised edition discusses a large number of renewable energy systems. Future trends are outlined. Economic efficiency calculations are explained and analyzed. Many exemplary calculations and graphical representations illustrate the various technologies and methods of calculation. This standard book addresses university students, scientists and engineers in research and industry. The accompanying DVD is one of the most extensive compilations of demo programs and full versions for simulation of renewable energy systems, all illustrations of the book in electronic format, additional text and a user-friendly navigation aid. (orig.)

International Nuclear Information System (INIS)

The validation of the forecast model for early emergency response to nuclear accidents is evaluated by trace tests in atmosphere in Daya Bay nuclear power site. The simulation experiment of the Daya Bay nuclear power site shows that the particle spreading image and the time-integrated concentration distribution given by plume concentration prediction model can perform the variation of pathway of the pollutant transport, as well as the effects of topography on transport and diffusion of pollutants. The simulation of five trace tests in field shows that 59.1% of ratios between predicted results and observed results are within the range of 10, and 41% of ratios are within the range of 5 approximately. (authors)

Energy Technology Data Exchange (ETDEWEB)

A new scheme to accurately retain kinetic electron effects in particle-in-cell (PIC) simulations for the case of electrostatic drift waves is presented. The splitting scheme, which is based on exact separation between adiabatic and on adiabatic electron responses, is shown to yield more accurate linear growth rates than the standard df scheme. The linear and nonlinear elliptic problems that arise in the splitting scheme are solved using a multi-grid solver. The multi-grid particle-in-cell approach offers an attractive path, both from the physics and numerical points of view, to simulate kinetic electron dynamics in global toroidal plasmas.

Energy Technology Data Exchange (ETDEWEB)

An accelerator experiment was performed using a low-energy antiproton beam to measure antiproton detection efficiency of BESS, a balloon-borne spectrometer with a superconducting solenoid. Measured efficiencies showed good agreement with calculated ones derived from the BESS Monte Carlo simulation based on GEANT/GHEISHA. With detailed verification of the BESS simulation, the relative systematic error of detection efficiency derived from the BESS simulation has been determined to be {+-}5%, compared with the previous estimation of {+-}15% which was the dominant uncertainty for measurements of cosmic-ray antiproton flux.

International Nuclear Information System (INIS)

The paper is concerned with the simulation of practical testing situations which are too difficult and/or expensive to replicate in a laboratory environment. Numerical experiments are described which simulate the differential eddy current probe response to the build-up and chemical flushing of magnetite in the crevice gap of a PWR steam generator unit. The simulation results agree well with the only experimental data available to the authors and lead to the conclusion that conventional differential eddy current probes should be capable of characterizing crevice gap conditions with respect to the presence of magnetite. (author).

Energy Technology Data Exchange (ETDEWEB)

Thermal expansions of a simulated fuel (SS-1) were measured by using a Dilatometer (DIL402C) from room temperature to 1900 K. The main procedure of an uncertainty evaluation followed the strategy of the UO{sub 2} fuel. Referring to the ISO (International Organization for Standardization) guide, the uncertainties of the thermal expansion were quantified in three parts - the initial length, the length variation, and the system calibration factor. The uncertainty of the thermal expansion for a simulated fuel was also compared with those of UO{sub 2} fuel.

International Nuclear Information System (INIS)

It has been issued that ROP(Regional Overpower Protection) for Wolsong Unit 1 needed to be reanalyzed due to the aging effect. Thermo-hydraulics and core simulation have to be performed for calculation of the fuel bundle power, channel power and detector signal production. PPV/MULTICELL/RFSP code system was used to calculate the power distribution for the ROP analysis. In this study, 232 cases out of 926 scenarios which include postulated accidents such as Startup after Short Shutdown, Shim Cases, Stepback, Insertion and Withdrawal of Reactivity Control Rods were simulated.

Energy Technology Data Exchange (ETDEWEB)

An accelerator beam experiment was performed using a low-energy antiproton beam to measure antiproton detection efficiency of the BESS detector. Measured and calculated efficiencies derived from the BESS Monte Carlo simulation based on GRANT/GHEISHA showed good agreement. With detailed verification of the BESS simulation, the relative systematic error of detection efficiency derived from the BESS simulation has been determined to be {+-}5%, compared with the previous estimation of {+-}15% which was the dominant uncertainty for measurements of cosmic-ray antiproton flux. (author)

Science.gov (United States)

Engine flow simulation was provided by four separately mounted air ejectors connected to a high-pressure air supply. The engine nacelle center lines were ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

Description of the current status of the developments of a simulation of the Darlington Nuclear Generating Station shutdown and regulating systems, DARSIM. The DARSIM program simulates the spatial neutron dynamics, the regulations of the reactor power, and shutdown system 1 and shutdown system 2 software. The DARSIM program operates in the interactive simulation (INSIM) program environment. DARSIM was installed on the APOLLO computer at the Atomic Energy Control Board (AECB) and a version for an IBM-PC was also provided for the exclusive use of the AECB. Shutdown system software was updated to incorporate the latest revisions in the functional specifications. Additional developments were provided to assist in the use and interpretation of the DARSIM results.

Energy Technology Data Exchange (ETDEWEB)

A catalytic converter of a ceramic monolith honeycomb substrate, coated with a washcoat of catalyst and attached to a natural gas/diesel dual fuel engine was simulated and studied experimentally. The paper describes the application of one-dimensional finite element model for the transient and steady state operation. Laminar flow was approximated using a dispersed plug flow model, and chemical kinetics were simulated using LHHW (Langmuir/ Hinshelwood/ Hougan/ Watson) type expressions. Simulation results were compared with experimental results for heating and cooling cycles which resulted from speed and load changes on the engine. The comparison showed a maximum difference between the two sets of emission levels of about 10 per cent, showing that the one-dimensional model is acceptable model for this dual fuel engine converter combination. 50 refs., 3 tabs., 13 figs.

Energy Technology Data Exchange (ETDEWEB)

Inductive electromagnetic launchers, or coilguns, use discrete solenoidal coils to accelerate a coaxial conductive armature. To date, Sandia has been using an internally developed code, SLINGSHOT, as a point-mass lumped circuit element simulation tool for modeling coilgun behavior for design and verification purposes. This code has shortcomings in terms of accurately modeling gun performance under stressful electromagnetic propulsion environments. To correct for these limitations, it was decided to attempt to closely couple two Sandia simulation codes, Xyce and ALEGRA, to develop a more rigorous simulation capability for demanding launch applications. This report summarizes the modifications made to each respective code and the path forward to completing interfacing between them.

British Library Electronic Table of Contents (United Kingdom)

Abstract Suspension of solids in stirred reactor is widely used for catalytic reactions, dissolution, etc. Quality of solid suspension is an important parameter required for the reliable design, optimum performance, and scale up of the system. Quality of suspension depends on local characteristics of solid velocity and hold up profiles. The present work was focused on investigating quality of solid suspension using ultrasound velocity profiler (UVP) measurements and CFD simulations. The slip velocity measurements carried out with UVP were used to evaluate different drag correlations used in CFD simulations. Results discussed in this work would be useful for extending the applications of CFD models for simulating large stirred slurry reactors.

Science.gov (United States)

Separate abstracts are prepared for 74 papers presented at the conference. M.B. Carver, Program Chairman, presented an overview of the meeting. (MCW)

Science.gov (United States)

... percent by interbasin ground-water flow into the Hueco Bolson, and 2 percent by flow into creeks and ... ...