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.

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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Energy Technology Data Exchange (ETDEWEB)

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

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

Energy Technology Data Exchange (ETDEWEB)

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)

Full text: Hybrid functionals, containing a fraction of the exact exchange, allow for a rather accurate treatment of e.g. small molecules and band gaps in bulk materials. A plane-wave based algorithm was implemented in VASP (Vienna Ab-initio Simulation Package) to accomplish the calculation of the exact exchange. Two functionals including exact exchange are presently available, i.e. the PBE0 (Perdew-BurKEX-Ernzerhof) and the HSE (Heyd-Scuseria-Ernzerhof). A rigorous assessment of the implementation was performed by geometry optimization and calculation of the atomization energies of the G2-1 quantum chemical test set, containing 55 molecules. Excellent agreement compared to corresponding Gaussian 03 data and good agreement with experiment was achieved. The mean absolute error (theory related to experiment) for the atomization energies calculated with the PBE and the PBE0 is 8.6 and 3.7 kcal/mol, respectively. To investigate the properties of ...

International Nuclear Information System (INIS)

The isostructural uranium monopnictides and monochalcogenides have become prototype systems in actinide research with respect to their unusual magnetic properties. We have investigated the origins in the electronic structure of the variation in magnetic behavior as the degree of 5f-electron localization changes from localized to itinerant on going up the pnictogen or chalcogen column, thus decreasing the U-U separation. We have applied a synthesis of: (1) A phenomenological theory of orbitally driven magnetic ordering which includes both the hybridization-induced and the RKKY exchange interactions on an equal footing, and (2) Ab initio electronic structure calculations, based on the linear-muffin-tin-orbital method, allowing a first-principles evaluation of the parameters entering the model Hamiltonian. We have investigated systematically characteristic trends and changes of the 5f-state resonance width, the hybridization potential, and the ...

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

Science.gov (United States)

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

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

UK PubMed Central (United Kingdom)

Model phosphate-metal solvation complexes have been studied by ab-initio self-consistent-field techniques. The complexes studied include (RO)2PO2-(R = H or CH3) with Li+, Na+, K+, Be++, Mg++, Ca++,...Full Text Available

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We report on large-scale applications of the ab initio, no-core shell model with the primary goal of achieving an accurate description of nuclear structure from the fundamental inter-nucleon interactions. In particular, we show that realistic two-nucleon interactions are inadequate to describe the low-lying structure of {sup 10}B, and that realistic three-nucleon interactions are essential.

Energy Technology Data Exchange (ETDEWEB)

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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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 ...

International Nuclear Information System (INIS)

Using an ab initio pseudopotential method within a generalized gradient approximation of the density functional theory, the structural, electronic, and phonon properties of SrS in the B1 (NaCl) and B2 (CsCl) structures have been studied. The calculated lattice constants, static bulk modulus, and first-order pressure derivative of the bulk modulus are reported for both the B1 and B2 structures and compared with previous experimental and theoretical calculations. Electronic band structures and densities of states have been derived for SrS. Subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.

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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.

British Library Electronic Table of Contents (United Kingdom)

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

International Nuclear Information System (INIS)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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).

Energy Technology Data Exchange (ETDEWEB)

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

International Nuclear Information System (INIS)

Ab initio calculations of the electronic structure were performed for the silver palladium oxide, Ag_2PdO_2, by the full potential mixed linearized augmented plane wave and augmented plane wave plus local orbitals method (mixed LAPW/APW+lo) within the density functional theory and using the generalized gradient approximation (GGA96, Phys. Rev. Lett. 77 (1996) 3865) for the exchange-correlation potential. The lattice parameters were calculated from the ground-state total energy versus volume curve, and are in good agreement with the available experimental results. Our calculations of band structure predicted that the compound Ag_2PdO_2 has indirect band gap, and the Pd 4d states strongly hybridize with the O 2p states all over the valence bands and conduction bands. The valence bands are composed mainly of Ag, Pd 4d states and O 2p states, while the conduction bands consist mainly of the Pd 4d states and O 2p states. In addition, focusing on the ...

British Library Electronic Table of Contents (United Kingdom)

We carried out theoretical analyses based on ab initio calculations incorporates in which free energy of the vapor phase is incorporated in order to determine the initial growth kinetics of c-GaN on GaN(001)-(4x1). The feasibility of the theoretical approach had been confirmed by calculations of Ga adsorption-desorption transition temperature and transition beam equivalent pressures on the GaAs(001)-(4x2)b2 surface in our previous work [Y. Kangawa, T. Ito, A. Taguchi, K. Shiraishi, T. Ohachi, Surf. Sci. 493 (2001) 178]. The results of calculations suggest that no Ga adsorption occurs on the initial surface under typical growth conditions but that a Ga adsorption site appears after N adsorption on GaN(001)-(4x1). That is, in the initial growth stage of c-GaN on GaN(001)-(4x1), a N-adsorbed ...

International Nuclear Information System (INIS)

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

British Library Electronic Table of Contents (United Kingdom)

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

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

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.

CERN Document Server

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

CERN Document Server

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

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

International Nuclear Information System (INIS)

The effects of hydrostatic pressure on the electronic band structure of the semiconductor mineral iron pyrite FeS_2 have been investigated theoretically by an ab initio full-potential linearized-augmented plane wave (FPLAPW) method within a local approximation (LDA/GGA) to the density functional theory. The calculations predict that at a pressure of 94.1 GPa the indirect band gap of pyrite FeS_2 vanishes and the material becomes a metal. This is due to the presence of the S-S and Fe-S bonds, which provide novel energy band distortions in the process of attaining the metallic state. Analysis indicates that, under increasing high pressure, the conduction bands (3p_z of sulfur and 3d_x_"2_-_y_"2+3d_x_y of iron) intrude downwards into the valence bands, which are predominantly 3d in nature. At normal pressure, the lattice constant, the bulk modulus, sulfur position parameter u, S-S bond length, and the indirect band gap of pyrite FeS_2 are ...

Energy Technology Data Exchange (ETDEWEB)

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

Energy Technology Data Exchange (ETDEWEB)

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 ...

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

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

KoreaScience (Korea)

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UK PubMed Central (United Kingdom)

Abs are central to malaria immunity, which is only acquired after years of exposure to Plasmodium falciparum (Pf). Despite the enormous worldwide burden of malaria,...Full Text Available

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 ...

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

British Library Electronic Table of Contents (United Kingdom)

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

International Nuclear Information System (INIS)

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

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

British Library Electronic Table of Contents (United Kingdom)

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

CERN Document Server

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

British Library Electronic Table of Contents (United Kingdom)

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

UK PubMed Central (United Kingdom)

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

Science.gov (United States)

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

UK PubMed Central (United Kingdom)

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

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

UK PubMed Central (United Kingdom)

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

International Nuclear Information System (INIS)

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

Science.gov (United States)

Efficiency and Renewable Energy EERE Home | Programs & Offices | Consumer Information Chemicals Search Search Help Chemicals EERE » Industrial Technologies Program » Chemicals...

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In this study, SnO{sub 2} thin films have been grown using spray pyrolysis technique on glass substrates under a substrate temperature (T{sub s} = 440 {sup o}C). The precursors were methanol CH{sub 4}O 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({lambda}) and reflectance R({lambda}) spectra inside 250-1800 nm domain. Conjoint optical and thermal properties were deduced using the Amlouk-Boubaker Opto-Thermal Expansivity {psi}{sub AB}. The obtained value: {psi}{sub AB} {approx} 23.4 m{sup 3} s{sup -1} helped situating the performance of the as-grown SnO{sub 2} compound among most known PV-T oxides like ZnO and TiO{sub 2}.

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The diagnosis of dialysis-related amyloid (AB-amyloid) has been based usually on clinical and radiological criteria. Following the discovery that beta 2-microglobulin was the major protein of this amyloid, we isolated and radiolabelled uremic plasma beta 2-microglobulin. After intravenous injection, gamma-camera images of selected joint areas were obtained from 42 patients who were on regular hemodialysis therapy. Positive scans involving the shoulder, hip, knee and carpal regions were found in 13 of 14 patients treated for more than 10 years and 10 of 16 patients treated for 5 to 10 years. Patients treated for less time had negative scans. Specificity was indicated by negative scans in non-amyloid inflammatory lesions in control hemodialysis patients. Up to 48-fold tracer enrichment was detected in excised AB-amyloid containing tissue as compared to amyloid-free tissue. These findings suggest that circulating radiolabelled beta 2-microglobulin ...

British Library Electronic Table of Contents (United Kingdom)

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

British Library Electronic Table of Contents (United Kingdom)

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

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Purpose: An animal model is used to investigate whether MR angiography combined with super-paramagnetic particles of iron oxide (SPIO) is suitable for detecting thromboses. Methods: 42 rats in groups of 7 each were examined on days 1, 3, 5, 7, 9 and 11, respectively, after mechanical/chemical thrombus induction in a 1.5 Tesla magnet with a FISP sequence (TR/TE/FA 50 ms/6 ms/40 ). Imaging was performed before and up to 90 minutes after intravenous injection of 30 {mu}mol FE/kg BW of the experimental SPIO (hydrodynamic diameter, 34{+-}17 nm LLS; R1 and R2 relaxivity at 0.47 T, 31 and 57 L/(mmol*s)). MIP reconstructions of MR angiographies were submitted to consensus assessment by two examiners using histology as the gold standard. Results: The image quality of MIP reconstructions was rated as good in 38 of 42 cases. With regard to thrombotic vessel occlusion, MR angiography coincided with histology in 17 of 42 cases and differed in 25, lumen narrowing being ...

UK PubMed Central (United Kingdom)

Cancer, by definition, is a proliferative disease. The fundamental scientific issue explored at the international symposium "Cell Proliferation and Chemical Carcinogenesis" was the impact of chemically...Full Text Available

International Nuclear Information System (INIS)

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

British Library Electronic Table of Contents (United Kingdom)

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

UK PubMed Central (United Kingdom)

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

UK PubMed Central (United Kingdom)

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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KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

Chemical oxidation is a treatment technology that uses powertul chemical oxidizers to destroy organic contaminants. Typical oxidizers used in chemical oxidation processes include ozone, hydrogen peroxide, chlorine, and potassium permanganate. The chemical reaction products are usually simple organic compounds, such as carboxylic acids, and/or inorganic compounds, such as carbon dioxide, water, and simple inorganic complexes (e.g., chloride salts, in the case of chemical oxidation treatment of chlorinated solvents).

CERN Document Server

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

CERN Document Server

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

British Library Electronic Table of Contents (United Kingdom)

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

Science.gov (United States)

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

International Nuclear Information System (INIS)

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

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

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Comparative studies of flocculent and grand-design spirals suggest that density waves are not the predominant trigger of star formation in most galaxies. Implications for chemical evolution are profound. It may be possible to ignore the details of the spiral-wave phenomenon in research aimed at unifying the chemical properties of spiral disks. 16 references.

UK PubMed Central (United Kingdom)

Simultaneous or prior exposure to one chemical may alter the concurrent or subsequent response to another chemical, often in unexpected ways. This is particularly true when the two chemicals...Full Text Available

Science.gov (United States)

An approach to generate mimics of phosphorylated serine proteins chemically through site-specific sulfonation of cysteine is presented. This chemical modification is reversible in the presence of reducing agent and therefore is analogous to the kinase/phosphatase system used in nature. PMID:21717004

Science.gov (United States)

The Molecular Genetics and Carcinogenesis Section conducts studies using human epithelial cells to assess: activation of proto-oncogenes by chemical and physical carcinogens; inactivation and dysregulation of tumor suppressor genes by chemical and physical

UK PubMed Central (United Kingdom)

Immunomodulation by environmental chemical contaminants and the role immune parameters play in toxicity and risk assessment studies is of increasing concern. Although considerable evidence has indicated...Full Text Available

UK PubMed Central (United Kingdom)

Recent field observations have shown that the atmospheric plumes of quiescently degassing volcanoes are chemically very active, pointing to the role of chemical cycles involving halogen species and...Full Text Available

UK PubMed Central (United Kingdom)

The existence of thresholds for toxicants is a matter of debate in chemical risk assessment and regulation. Current risk assessment methods are based on the assumption that, in the absence of sufficient...Full Text Available

International Nuclear Information System (INIS)

Short communication.

KoreaScience (Korea)

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International Nuclear Information System (INIS)

... ammonium compounds benzilic acid chemical preparation lanthanum oxides

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International Nuclear Information System (INIS)

On the basis of experimental and extrapolated values the physico-chemical properties of astatine are reviewed considering all oxidation states.

KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

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KoreaScience (Korea)

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Science.gov (United States)

Breath Tests; Human Volunteers; Pilot Study

Science.gov (United States)

... Descriptors : *POLYMERS, *BINDERS, *HOWITZERS, *COMBUSTIBLE CARTRIDGE CASES, CHEMICAL COMPOSITION, PROPELLING ...

Energy Technology Data Exchange (ETDEWEB)

Humans are exposed to chemicals in contaminated groundwaters that are used as sources of drinking water. Chemicals contaminate groundwater resources as a result of waste disposal methods for toxic chemicals, overuse of agricultural chemicals, and leakage of chemicals into the subsurface from buried tanks used to hold fluid chemicals and fuels. In the process, both the solid portions of the subsurface and the groundwaters that flow through these porous structures have become contaminated. Restoring these aquifers and minimizing human exposure to the parent chemicals and their degradation products will require the identification of suitable biomarkers of human exposure; better understandings of how exposure can be related to disease outcome; better understandings of mechanisms of transport of pollutants in the heterogeneous structures of the ...

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Several works about annual meeting of the Brazilian Chemical Society are present.The search for medicinal chemistry, natural products, biological chemistry, and organic chemistry are shown. Conventional methods and some techniques are discussed and developments of new methods of determining are studied. The use of new chemical compounds, materials, structures and chemical analysis are shown.

Energy Technology Data Exchange (ETDEWEB)

In the United States, estimates show that more than 30,000 hazardous waste disposal sites exist, not including military installations, U.S. Department of Energy nuclear facilities, and hundreds and thousands of underground fuel storage tanks; these sites undoubtedly have their own respective hazardous waste chemical problems. When so many sites contain hazardous chemicals, how does one study the health effects of the chemicals at these sites? There could be many different answers, but none would be perfect. For an area as complex and difficult as the study of chemical mixtures associated with hazardous waste disposal sites, there are no perfect approaches and protocols. Human exposure to chemicals, be it environmental or occupational, is rarely, if ever, limited to a single chemical. Therefore, it is essential that we consider multiple ...

Science.gov (United States)

We describe the Hubble Space Telescope (HST) Wide Field Camera 3 (WFC3) Early Release Science (ERS) observations in the GOODS-South field. The new WFC3 ERS data provide calibrated, drizzled mosaics with FHWM=0.07--0.15" in the near-UV (filters F225W, F275W, and F336W) and near-IR (F098W, F125W, and F160W) in typically 2 orbits per filter. Together with the existing HST/ACS GOODS-S mosaics in the BVi'z' filters, the 10-band ERS data cover 40-50 sq. arcmin to AB=26-27.0 mag (10-sigma for point sources). In this poster, we describe the: (1) scientific rationale, data taking and reduction procedures of the WFC3 ERS mosaics; (2) object cataloging and star-galaxy separation techniques used in these 10 different filters; (3) reliability and completeness of the 10-band object catalogs from the ERS mosaics; (4) object counts in 10 different filters from 0.2-1.7 microns to AB=26.0-27.0 mag; and (5) the full-color 10-band ERS images. We discuss the ...

British Library Electronic Table of Contents (United Kingdom)

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

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

Energy Technology Data Exchange (ETDEWEB)

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

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

British Library Electronic Table of Contents (United Kingdom)

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

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The overall aim is to develope programme modules for a Danish integrated computer system for projecting buildings and to ensure that Danish programmes are compatible with international systems. The programmes to be integrated here were AutoCAD and SCRIBE-Models and the simulation programme tsbi3 for the calculation of indoor climate conditions, power demand and energy consumption in buildings. For the calculation of humidity and temperature conditions in constructions a certain amount of integration is carried out with the MATCH programme (Moisture And Temperature calculations for Constructions of Hygroscopic materials). The activities embodied in the pilot projects are described in this working report in addition to individual computer programmes and prototypes, and examples and diagrams are presented. The programmes described deal with handling design elements in relation to AutoCAD designs, and the formatting of a building`s data from AutoCAD to tsbi3 format. ...

British Library Electronic Table of Contents (United Kingdom)

Summary Although risk assessments are typically conducted on a chemical-by-chemical basis, the 1996 Food Quality Protection Act required the US Environmental Protection Agency to consider cumulative risk of chemicals that act via a common mechanism of toxicity. To this end, we are conducting studies with mixtures of chemicals to elucidate mechanisms of joint action at the systemic level with the goal of providing a framework for assessing the cumulative effects of reproductive toxicants. Previous mixture studies conducted with antiandrogenic chemicals are reviewed briefly and two new studies are described. In all binary mixture studies, rats were dosed during pregnancy with chemicals, singly or in pairs, at dosage levels equivalent to approximately one-half of the ED50 for hypospadias or e...

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

Science.gov (United States)

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

Energy Technology Data Exchange (ETDEWEB)

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

Science.gov (United States)

The Bureau of Mines performed chemical research to elaborate details of sulfur chemistry pertaining to the citrate flue gas desulfurization process in which sulfur dioxide (SO2), absorbed (as bisulfite ion) in a buffered sodium citrate solution, is reduce...

UK PubMed Central (United Kingdom)

The lung has the potential of metabolizing many foreign chemicals to a vast array of metabolites with different pharmacological and toxicological properties. Because many chemicals require metabolic...Full Text Available

UK PubMed Central (United Kingdom)

Ion-channels can be activated (gated) by a variety of stimuli including chemicals, voltage, mechanical force or temperature. Whereas molecular mechanisms of ion-channel gating by chemicals and...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The aim of this paper is to obtain the effective potential of the non-topological soliton model at finite temperature with the assumption that the chemical potential {mu} of the system is different from zero and to analyse how the effective potential is influenced by changes in the chemical potential and temperature. (author)

UK PubMed Central (United Kingdom)

Importance of the fieldThe cytochrome P450 (CYP) isoforms that are selectively induced following exposure to structurally-diverse chemicals often are the ones capable...Full Text Available

UK PubMed Central (United Kingdom)

The reactive airways dysfunction syndrome (RADS), the reactive upper airways dysfunction syndrome (RUDS), the sick building syndrome (SBS), and the multiple chemical sensitivity syndrome (MCS) are overlapping...Full Text Available

UK PubMed Central (United Kingdom)

The binding of amphiphilic molecules to lipid bilayers is followed by ¹⁹F NMR using chemical shift and line shape differences between the solution and membrane-tethered states of...Full Text Available

International Nuclear Information System (INIS)

Thirty-seven papers were presented at this conference in five sessions. Topics covered include regulation, control and consequences of decontamination; decontamination of components and facilities; chemical and non-chemical methods of decontamination; and TMI decontamination experience.

International Nuclear Information System (INIS)

K_#beta#/ K_#alpha# x-ray intensity ratio of chromium were measured in different chromium compounds. The results show the variation of the intensity ratio as a function of the chemical environment around the metal ion. (author)

Energy Technology Data Exchange (ETDEWEB)

Initial results obtained with a Monte Carlo computer program designed to link initial physical events in irradiated liquid water with subsequent chemical and biological events are presented. 10 refs., 4 figs., 3 tabs.

Energy Technology Data Exchange (ETDEWEB)

Two additional hyperfine components of the interstellar radical C3H were detected. In addition, methanol was discovered in interstellar clouds. The abundance of HCCN and various chemical isomers in molecular clouds was investigated.

UK PubMed Central (United Kingdom)

Model systems to study the effects of chemicals of environmental concern on bacterial and parasitic diseases as well as the immunosurveillance and destruction of transplantable tumor cells were described...Full Text Available

Science.gov (United States)

Methods of acidizing a subterranean well formation, acidizing compositions, and sequestering additives for preventing the precipitation of metal compounds in the formation are described. Use of the methods and chemicals described should lead to improved formation permeability as compared to use of previous methods and chemicals. 12 claims.

International Nuclear Information System (INIS)

For better understanding and proper use of organic chemicals addition data are needed, including kinetic data on the scavenging reactions in actual cycles, data on ambient temperature stability and decomposition, sampling and analsyis information, data on effects in a case of fire, and more corrosion data. Use of these chemicals for layup of boilers and other equipment needs to be evaluated for each application. After a preliminary evaluation, such as outlined in this report, every new water treatment chemical should be evaluated in at least two month test in actual steam cycle. (orig.).

International Nuclear Information System (INIS)

... thermal power plants thermal reactors water cooled reactors WATER

KoreaScience (Korea)

Full Text Available

International Nuclear Information System (INIS)

... carrier-free isotopes chemical preparation gamma spectra isotope production

KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

Several possibilities of the use of molecular models in quantum-chemical investigations of the structure of defect centers on the surfaces of oxides on nontransition elements have been illustrated. There has been a special discussion of the assumption of the local nature of the chemical interactions in these systems, which underlies such an approach, and of the consequent laws governing the formation of their lattices in the example cases of zeolites, kaolinites, and comparable boron- and aluminum-containing oxides. A quantum-chemical interpretation of the body of experimental data from investigations of the dehydroxylation of H forms of zeolites has been given. The structure of the Lewis acid centers formed as a result, and their chemisorption properties, have been discussed.

Energy Technology Data Exchange (ETDEWEB)

MINEQL is a subroutine package to calculate equilibrium composition of an aqueous system, accounting for mass transfer.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Science.gov (United States)

The effects of variable hardness, pH, alkalinity, humics, and suspended clay on the chemical speciation of copper and its toxicity to fathead minnow larvae in Lake Superior water were investigated. Two proposed methods (toxicity factors and chemical speciation) for predicting LC50 values in specific natural waters from laboratory toxicity data and the average site specific values of general water quality parameters were evaluated. The accuracy of the cupric ion-selective electrode in determining CU/sup +2/ activities in ambient and chemically altered Lake Superior water was also determined.

Energy Technology Data Exchange (ETDEWEB)

Chemical effects of L X-ray intensity ratios in niobium and molybdenum compounds were studied by electron and proton bombardments. L{sub {gamma}1} X-rays which involve transition of 4d electrons of the valence shell were found to be sensitive to the chemical environment. The L{sub {gamma}1}/L{sub {beta}1} X-ray intensity ratio increased with an increase of the 4d electron occupation of niobium or molybdenum in niobium or molybdenum compounds, showing that the chemical effects can be ascribed to the 4d electron behavior of the metallic atom in its compounds. (orig.).

International Nuclear Information System (INIS)

A historical background is first given in which the role of biomass is described in relation to its competition with fossil biomass for the production of chemicals and energy. Occurrences of reserves from both sources are then compared. Petrochemical and biomass routes are then analyzed in terms of their relative competitive advantages. The oleochemical and biotechnology cases are analyzed in more detail as examples of biomass utilization. Latin American examples of industrial manufacturing of biomass derived chemicals are then provided. Alcochemicals are analyzed in detail as well as essential oils and other chemicals. Finally, references are made to regional Latin American initiatives regarding biomass and the objectives, organization and nature of the initiative are presented.

Science.gov (United States)

The chemical analysis of lipids of Prochloron isolated from several hosts is discussed. The object

Environmental Research Database

DescriptionThis project has two independent aims: (1) to investigate the use of struvite as an alternative to chemical P fertilisers and (2) to develop an oligonucleotide microarray to monitor the P status of the potato crop. The UK horticultural and agricultural industries rely on large inputs of phosphate (P) fertilisers to maintain crop yields and quality. However, the use of non-renewable, chemical P fertilisers is unsustainable, and the alternatives to chemical P-fertilisers must be identified as an [continued...

Energy Technology Data Exchange (ETDEWEB)

Microwaves improve the rate of many chemical reactions either interacting with the solvent, when the reaction is carried out in solution, or with the surface of a solid substrate where a suitable reagent is dispersed (dry chemistry). A few examples of chemical reactions positively affected by microwaves are described: particularly interesting are those concerning polymers and radio-pharmaceuticals.

Energy Technology Data Exchange (ETDEWEB)

Occupational and environmental exposure to organic ligands, solvents, fuel hydrocarbons, and polychlorinated biphenyls are linked with increased risk of hematologic malignancies. DOE facilities and waste sites in the U.S. are contaminated with mixtures of potentially hazardous chemicals such as metals, organic ligands, solvents, fuel hydrocarbons, polychlorinated biphenyls and radioactive isotopes. A major goal of this project was to establish linkage between chemical/radiation exposure and induction of genomic damage in target populations with the capability to undergo transformation.

Energy Technology Data Exchange (ETDEWEB)

This book deals specifically with the development of new processes of converting coal into useful chemical feedstocks. The major topic in this volume is the generation of syngas and its catalytic conversion to chemicals via the Fischer-Tropsch synthesis. Describes processes involved in conversion, recent catalytic developments, and the commercially important Sasol process. Also includes chapters on the carbide process and potential of future developments in the field.

International Nuclear Information System (INIS)

Chemical influences on the relative Ksub(#nu#)/Ksub(#alpha#) x-ray intensity ratio up to five per cent were found for different chemical constitutions of Cr, Mn, Fe and Cu by very precise PIXE measurements. In the discussion of these effects, screening of 3p electrons by a varying 3d valence charge, as well as polarisational effects are of importance. (author).

Energy Technology Data Exchange (ETDEWEB)

Most chemical reactions in industry and biology are catalytic and play a role at some stage of the processing of about 80% of the goods manufactured in the U.S., yet catalysis is a neglected subject in chemical education. This book integrates the fragmentary treatment accorded the topic until now. It covers, in a unified way, catalysis in solutions, by enzymes, in synthetic polymers within the molecular scale cages of zeolites and other molecular sieves, and on surfaces of inorganic solids. The central ideas are chemical; and principles are illustrated by emphasizing industrial reactions and catalysts.

Energy Technology Data Exchange (ETDEWEB)

Many higher plants produce economically important organic compounds such as oils, resins, tannins, natural rubber, gums, waxes, dyes, flavors and fragrances, pharmaceuticals, and pesticides. However, most species of higher plants have never been described, much less surveyed for chemical or biologically active constituents, and new sources of commercially valuable materials remain to be discovered. Advances in biotechnology, particularly methods for culturing plants cells and tissues, should provide new means for the commercial processing of even rare plants and the chemicals they produce. These new technologies will extend and enhance the usefulness of plants as renewable resources of valuable chemicals. In the future, biologically active plant-derived chemicals can be expected to play an increasingly significant role in the commercial development of new products for regulating plant growth and for ...

International Nuclear Information System (INIS)

Under Section 5 of the Toxic Substances Control Act (TSCA), manufacturers must notify the US Environmental Protection Agency (EPA) 90 days before manufacturing, processing, or importing a new chemical substance. This is referred to as a premanufacture notice (PMN). The PMN must contain certain information including chemical identity, production volume, proposed uses, estimates of exposure and release, and any health or environmental test data that are available to the submitter. Because there is no explicit statutory authority that requires testing of new chemicals prior to their entry into the market, most PMNs are submitted with little or no data. As a result, EPA has developed special techniques for hazard assessment of PMN chemicals. These include (1) evaluation of available data on the chemical itself, (2) evaluation of data on analogues of the PMN, or evaluation of data on ...

International Nuclear Information System (INIS)

Current regulations guiding technical aspects of natural resource damage assessments combine source, exposure pathway, resource injury, and monetary damage components. In order to associate any observed injury to the uncontrolled release of chemicals (e.g. oil spills, contaminated sediments, in-place toxics, etc.), it is important to link the chemical ''release'' to the injured resource. In complex environmental settings where multiple sources of similar chemicals are combined, multicomponent chemical methods must be used to link the release to the environmental distribution of chemicals. Three examples of the utility of multicomponent organic chemical analyses linked to comprehensive and representative sampling strategies will be discussed--the Shell Martinez Refinery oil spill, the Exxon Valdez oil spill, and a contaminated sediment assessment. These ...

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 ...

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

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

International Nuclear Information System (INIS)

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

CERN Document Server

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

British Library Electronic Table of Contents (United Kingdom)

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

Energy Technology Data Exchange (ETDEWEB)

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 ...

Energy Technology Data Exchange (ETDEWEB)

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

Energy Technology Data Exchange (ETDEWEB)

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)

Investigations were made on the biodegradability and bacterial toxicity of chemicals. The intention was to obtain data necessary for estimating and judging the behaviour of these chemicals during aerobic biological waste water treatment. The course of biodegradation and toxicity with time and concentration could be measured, quantified and described. As test procedure, the respirometric dilution method was used. This method is based on a die away test with continuous measuring of the oxygen used for biochemical oxidation processes. The course of the oxygen demand with time and concentration shows the biodegradation and toxicity patterns of the tested chemical. A variety of household and industrial chemicals were investigated. One group of substances were microbiocides, some of which showed toxic effects at concentrations less than 20 mg/l while others were biodegradable even at concentrations of 200 ...

Energy Technology Data Exchange (ETDEWEB)

Current information on the use of ionizing radiation for improving the storage of subtropical fruits like citrus, grapes, and avocados is reviewed. The feasibility of applying radiation either alone or in combination with other physical or chemical treatments for the control of postharvest fungal diseases is considered. Irradiation effects on the physiology of the fruits as related to respiration, ethylene evolution, changes in major chemical constituents, and quality are discussed. The recent trends in the possible use of irradiation as an alternative treatment to chemical fumigants for disinfestation of citrus and avocados and the prospects for the future application of irradiation for preservation of some of these fruits are outlined. 128 references.

Energy Technology Data Exchange (ETDEWEB)

Biosorption is an important removal mechanism in treating hydrophobic toxic organics in biological reactors. Equilibrium sorption isotherms and sorption kinetics of 2,4-dichlorophenol on live and chemically inactive anaerobic granules were studied. A metabolic inhibitor was used to inactivate the biological activity of the biomass. Results showed that the difference in the biosorption of live and chemically inactive anaerobic granules is not significant. This would suggest that anaerobic biosorption is mainly a physical-chemical process and that metabolic-mediated diffusion in the process is negligible. 12 refs., 3 tabs., 7 figs.

Energy Technology Data Exchange (ETDEWEB)

An independent chemical compatibility review of various wrapping and absorbent/padding materials was conducted to evaluate resistance to chemicals and constituents present in liquid waste from the Hanford underground tanks. These materials will be used to wrap long-length contaminated equipment when such equipment is removed from the tanks and prepared for transportation and subsequent disposal or storage. The materials studied were Cooley L18KU, Herculite, and Elephant Mat. The study concludes that these materials are appropriate for use in this application.

Energy Technology Data Exchange (ETDEWEB)

The Netherlands Chemical Industry Association (VNCI) is investigating the potential for expansion of the CHP capacity in the Dutch chemical industry. This report discusses the return on investment for CHP installations and the market conditions. Moreover, scenario results are presented for the CHP potential and the development of CHP in the chemical industry until 2020. [Dutch] De Vereniging van de Nederlandse Chemische Industrie (VNCI) heeft onderzoek laten uitvoeren om vast te stellen welke economische en beleidsmatige voorwaarden er zijn om het WKK-potentieel in de Nederlandse chemie te realiseren. Dit rapport brengt de marktpositie van WKK en de rentabiliteit van investeringen in WKK in beeld. Verder worden resultaten gegeven voor de potentiele energiebesparing en emissiereductie en wordt een scenario gepresenteerd voor het WKK-potentieel in de chemische industrie tot 2020.

Science.gov (United States)

... Chem. Res., in press, 2006. 8. Smith, BL, Bruno, TJ, Advanced distillation curve measurement with a model predictive temperature controller. Int. ...

UK PubMed Central (United Kingdom)

The protocols presently established for optimum seed storage do not account for the chemical composition of different seed species, the physiological status of the seed, and the physical status of water...Full Text Available

UK PubMed Central (United Kingdom)

The molecular structure, chemical properties, and biological function of the xyloglucan polysaccharide isolated from cell walls of suspension-cultured sycamore (Acer pseudoplatanus)...Full Text Available

International Nuclear Information System (INIS)

Portuguese Sep-Oct 1996 p. 571 Brazil Campos, Patricia Sao Paulo

Energy Technology Data Exchange (ETDEWEB)

The resistance to pitting of a Fe-17%Cr alloy in Cl[sup [minus

International Nuclear Information System (INIS)

The point at which the common final pathway for induction of cancer by chemical carcinogens and ionizing radiation has not been identified. Although common molecular targets are suggested by recent findings about the role of oncogenes, the mechanism by which the deposition of radiation energy and the formation of adducts or other DNA lesions induced by chemicals affects the changes in the relevant targets may be quite different. The damage to DNA that plays no part in the transformation events, but that influences the stability of the genome, and therefore, the probability of subsequent changes that influence tumorigenesis may be more readily induced by some agents than others. Similarly, the degree of cytotoxic effects that disrupt tissue integrity and increase the probability of expression of initiated cells may be dependent on the type of carcinogen. Also, evidence was presented that repair of the initial lesions could be demonstrated after ...

Science.gov (United States)

... explosive (shotgun shells, etc.) method of forming is being replaced--for the most part--by the electri- cal discharge and magnetic forming methods. ...

UK PubMed Central (United Kingdom)

BackgroundBisphenol A (BPA) is a high-production-volume chemical commonly used in the manufacture of polycarbonate plastic. Low-level concentrations of BPA in animals and possibly...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The OSHA's chemical occupational exposure standard for laboratories is an outgrowth of the previously issued Hazard Communication Standard. The standard relieves laboratories from complying with general industry standards but does not require compliance with specific guidelines. The heart of the standard is the creation of a Chemical Hygiene Plan (CHP) in every laboratory. The CHP addresses major issues such as safety equipment and procedures, work practices and training, the designation of a chemical hygiene officer, and the provision of medical consultation and examination for affected employees. This new standard, in effect as of 31 January, 1991, presents yet another regulatory challenge to laboratory managers but also will ensure a safer work environment for laboratory workers.

Science.gov (United States)

(NaMBT) inhibitor in ethylene glycol-water solutions. The improved method must be faster and more accur- ate than wet chemical techniques. ...

British Library Electronic Table of Contents (United Kingdom)

Vanadium carbide is the most effective grain growth inhibitor for ultrafine WC-Co composites due to its high solubility and mobility in the cobalt phase at relatively low temperatures; however, there are still some debates over the best way to introduce it into the WC-Co formulation. In this paper, the differences between admixed and chemically doped grain growth inhibitors on the microstructural development and properties of an ultrafine WC-10Co composite are discussed. The densification rate of chemically doped samples is slower in the early stage of sintering and the WC grain sizes of the sintered alloys are finer than those of admixed samples, leading to the increase of hardness and transverse rupture strength of the sintered alloys. The effectiveness of the chemically doped inhibitor ...

International Nuclear Information System (INIS)

... kinetics chemical reactions energy dependence ion-molecule collisions milli

International Nuclear Information System (INIS)

(Sep 1971). Japan Yokotsuka, Seiichiro Mitsubishi Chemical Industries, Ltd.,

UK PubMed Central (United Kingdom)

Insect growth regulators (IGRs) are a class of new chemicals that interfere with maturation and reproduction in insects. Proposed hypotheses on the biochemical mechanism of action are presented herein....Full Text Available

Science.gov (United States)

Accidents Accident Preparedness, Accident Prevention, Chemical Accidents, Radiation Accidents Characterization Contingency Plans National Contingency Plan (NCP), Oil Removal...

Science.gov (United States)

Accidents Accident Preparedness, Accident Prevention, Chemical Accidents, Radiation Accidents Characterization Contingency Plans National Contingency Plan (NCP), Oil Removal...

UK PubMed Central (United Kingdom)

The electrical responses of the neurons associated with the various types of chemosensory hairs of the blowfly, Phormia regina Meigen, following stimulation by chemical and mechanical...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

A detailed chemical kinetic reaction mechanism is developed to describe incineration of the chemical warfare nerve agent sarin (GB), based on commonly used principles of bond additivity and hierarchical reaction mechanisms. The mechanism is based on previous kinetic models of organophosphorus compounds such as TMP, DMMP and DIMP that are often used as surrogates to predict incineration of GB. Kinetic models of the three surrogates and GB are then used to predict their consumption in a perfectly stirred reactor fueled by natural gas to simulate incineration of these chemicals. Computed results indicate that DIMP is the only one of these surrogates that adequately describes combustion of GB under comparable conditions. The kinetic pathways responsible for these differences in reactivity are identified and discussed. The most important reaction in GB and DIMP that makes them more reactive than TMP or DMMP is found to be a ...

Energy Technology Data Exchange (ETDEWEB)

The values of X = 0.77, Z = 0.035, and Y = 0.195 and the stage of evolution of Procyon are determined from the evolutionary tracks and the results of an analysis of the chemical composition of the atmosphere.

British Library Electronic Table of Contents (United Kingdom)

The influence of chemical and solvent extraction compatibilising techniques on the mechanical properties of poly-lactic acid (PLA) and MaterBi-polyester (PEM) based bio-composites are compared. First, fibres were chemically grafted with two fatty chains: stearic anhydride and octadecylisocyanate. Grafted fibres were characterised by FTIR and elemental analyses. Contact angle measurements show the hydrophobisation of the fibres in spite of very low surface grafting. Extracted and non-grafted fibres were prepared to be used as references. PEM and PLA-based composites with 30% w/w were prepared by compression moulding. Their mechanical properties were studied. It was found that chemical and solvent treatment of the fibres improved the reinforcement effect in the case of a PEM matrix and the Y...

Energy Technology Data Exchange (ETDEWEB)

Chemical characterization of passive films formed on AISI 304 austenitic stainless steel, in a borate/boric acid solution at pH 9.2, under various conditions of potential, temperature, and polarizations time, was made by Auger electron spectroscopy combined with ion sputtering, and x-ray photoelectron spectroscopy (XPS). The depth chemical composition, thickness, and duplex character of the passive layers were determined after processing AES sputter profiles by their quantitative approach based on the sequential layer sputtering model. Moreover, separated contributions of elements in their oxidized and unoxidized state could be disclosed from part to part of the oxide-alloy interface. The XPS study specified the chemical bondings which take placed inside the film, between Fe and oxygen (and water).

Science.gov (United States)

... On 20 March 1995, members from the religious cult Aum Shinrikyo released sarin and VX nerve gas into the Tokyo subway system. At the height of ...

Energy Technology Data Exchange (ETDEWEB)

A brief review of standard big bang nucleosynthesis theory and the related observations of the light element isotopes is presented. Implications of BBN on chemical evolution and constraints on particle properties will also be discussed.

Energy Technology Data Exchange (ETDEWEB)

An idea whose time has come takes center stage in London this week when BP Chemicals announces details of a consortium of chemical companies joining it in a new recycling project. In the project, which BP has been working on since 1989, waste plastic will be depolymerized to chemical feedstocks, via technology variously called feedstock or chemical recycling, polymer cracking, or tertiary recycling. BP's effort is one of the first to emerge from the research and pilot-plant stages that are committed to actual feedstock recycling of mixed polyolefins and other plastics. But it is only one of the many industry efforts under way to cope with the job of dealing with postconsumer plastics.

UK PubMed Central (United Kingdom)

Chemically reactive compounds in tissues can be monitored through their products of reaction with biomacromolecules. For the purpose of in vivo dose monitoring, hemoglobin (Hb) has been preferred to...Full Text Available