A Comparison of different Uncertainty Activation Cross-Section Data Libraries and collapsed values for different neutron spectra: ADS, FISSION and FUSION

PART I:Cross-section uncertainties under differentneutron spectra. PART II: Processing uncertainty libraries

Analysis of Different Uncertainty Activation Cross Section Data Libraries for LWR, ads and demo Neutron Spectra

This work is aimed to present the main differences of nuclear data uncertainties among three different nuclear data libraries: EAF-2007, EAF-2010 and SCALE-6.0, under different neutron spectra: LWR, ADS and DEMO (fusion)

Analysis of different uncertainty activation cross section data libraries for LWR, ADS and DEMO neutron spectra

This work is aimed to present the main differences of nuclear data uncertainties among three different nuclear data libraries: EAF-2007, EAF-2010 and SCALE-6.0, under different neutron spectra: LWR, ADS and DEMO (fusion). To take into account the neutron spectrum, the uncertainty data are collapsed to onegroup. That is a simple way to see the differences among libraries for one application. Also, the neutron spectrum effect on different applications can be observed. These comparisons are presented only for (n,fission), (n,gamma) and (n,p) reactions, for the main transuranic isotopes (234,235,236,238U, 237Np, 238,239,240,241Pu, 241,242m,243Am, 242,243,244,245,246,247,248Cm, 249Bk, 249,250,251,252Cf). But also general comparisons among libraries are presented taking into account all included isotopes. In other works, target accuracies are presented for nuclear data uncertainties; here, these targets are compared with uncertainties on the above libraries. The main results of these comparisons are that EAF-2010 has reduced their uncertainties for many isotopes from EAF-2007 for (n,gamma) and (n,fission) but not for (n,p); SCALE-6.0 gives lower uncertainties for (n,fission) reactions for ADS and PWR applications, but gives higher uncertainties for (n,p) reactions in all applications. For the (n,gamma) reaction, the amount of isotopes which have higher uncertainties is quite similar to the amount of isotopes which have lower uncertainties when SCALE-6.0 and EAF-2010 are compared. When the effect of neutron spectra is analysed, the ADS neutron spectrum obtained the highest uncertainties for (n,gamma) and (n,fission) reactions of all libraries.

Raman and infrared spectra of dimethyl ether 13C-isotopologue (CH3O13CH3) from a CCSD(T) potential energy surface

So far, no experimental data of the infrared and Raman spectra of 13C isotopologue of dimethyl ether are available. With the aim of providing some clues of its low-lying vibrational bands and with the hope of contributing in a next spectral analysis, a number of vibrational transition frequencies below 300 cm−1 of the infrared spectrum and around 400 cm−1 of the Raman spectrum have been predicted and their assignments were proposed. Calculations were carried out through an ab initio three dimensional potential energy surface based on a previously reported one for the most abundant dimethyl ether isotopologue (M. Villa et al., J. Phys. Chem. A 115 (2011) 13573). The potential function was vibrationally corrected and computed with a highly correlated CCSD(T) method involving the COC bending angle and the two large amplitude CH3 internal rotation degrees of freedom. Also, the Hamiltonian parameters could represent a support for the spectral characterization of this species. Although the computed vibrational term values are expected to be very accurate, an empirical adjustment of the Hamiltonian has been performed with the purpose of anticipating some workable corrections to any possible divergence of the vibrational frequencies. Also, the symmetry breaking derived from the isotopic substitution of 13C in the dimethyl ether was taken into account when the symmetrization procedure was applied.

CCSD(T) Study of CD3-O-CD3 and CH3-O-CD3 Far-Infrared Spectra

From a vibrationally corrected 3D potential energy surface determined with highly correlated ab initio calculations (CCSD(T)), the lowest vibrational energies of two dimethyl-ether isotopologues, 12CH3–16O–12CD3 (DME-d3) and 12CD3–16O–12CD3 (DME-d6), are computed variationally. The levels that can be populated at very low temperatures correspond to the COC-bending and the two methyl torsional modes. Molecular symmetry groups are used for the classification of levels and torsional splittings. DME-d6 belongs to the G36 group, as the most abundant isotopologue 12CH3–16O–12CH3 (DME-h6), while DME-d3 is a G18 species. Previous assignments of experimental Raman and far-infrared spectra are discussed from an effective Hamiltonian obtained after refining the ab initio parameters. Because a good agreement between calculated and experimental transition frequencies is reached, new assignments are proposed for various combination bands corresponding to the two deuterated isotopologues and for the 020 → 030 transition of DME-d6. Vibrationally corrected potential energy barriers, structural parameters, and anharmonic spectroscopic parameters are provided. For the 3N – 9 neglected vibrational modes, harmonic and anharmonic fundamental frequencies are obtained using second-order perturbation theory by means of CCSD and MP2 force fields. Fermi resonances between the COC-bending and the torsional modes modify DME-d3 intensities and the band positions of the torsional overtones.

Design energy spectra for Turkey

This work proposes design energy spectra in terms of velocity, derived through linear dynamic analyses on Turkish registers and intended for regions with design peak acceleration 0.3 g or higher. In the long and mid period ranges the analyses are linear, taking profit of the rather insensitivity of the spectra to the structural parameters other than the fundamental period; in the short period range, the spectra are more sensitive to the structural parameters and nonlinear analyses would be required. The selected records are classified in eight groups according to the design input acceleration, the soil type, the earthquake magnitude and the near-source effects. For each of these groups, median and characteristic spectra are proposed (50% and 95% percentiles). These spectra have an initial linear growing branch in the short period range, a horizontal branch in the mid period range and a descending branch in the long period range.

New Intermediate band sulphide nanoparticles acting in the full visible light range spectra as an active photocatalyst

Nowadays one of the challenges of materials science is to find new technologies that will be able to make the most of renewable energies. An example of new proposals in this field are the intermediate-band (IB) materials, which promise higher efficiencies in photovoltaic applications (through the intermediate band solar cells), or in heterogeneous photocatalysis (using nanoparticles of them, for the light-induced degradation of pollutants or for the efficient photoevolution of hydrogen from water). An IB material consists in a semiconductor in which gap a new level is introduced [1], the intermediate band (IB), which should be partially filled by electrons and completely separated of the valence band (VB) and of the conduction band (CB). This scheme (figure 1) allows an electron from the VB to be promoted to the IB, and from the latter to the CB, upon absorption of photons with energy below the band gap Eg, so that energy can be absorbed in a wider range of the solar spectrum and a higher current can be obtained without sacrificing the photovoltage (or the chemical driving force) corresponding to the full bandgap Eg, thus increasing the overall efficiency. This concept, applied to photocatalysis, would allow using photons of a wider visible range while keeping the same redox capacity. It is important to note that this concept differs from the classic photocatalyst doping principle, which essentially tries just to decrease the bandgap. This new type of materials would keep the full bandgap potential but would use also lower energy photons. In our group several IB materials have been proposed, mainly for the photovoltaic application, based on extensively doping known semiconductors with transition metals [2], examining with DFT calculations their electronic structures. Here we refer to In2S3 and SnS2, which contain octahedral cations; when doped with Ti or V an IB is formed according to quantum calculations (see e.g. figure 2). We have used a solvotermal synthesis method to prepare in nanocrystalline form the In2S3 thiospinel and the layered compound SnS2 (which when undoped have bandgaps of 2.0 and 2.2 eV respectively) where the cation is substituted by vanadium at a ?10% level. This substitution has been studied, characterizing the materials by different physical and chemical techniques (TXRF, XRD, HR-TEM/EDS) (see e.g. figure 3) and verifying with UV spectrometry that this substitution introduces in the spectrum the sub-bandgap features predicted by the calculations (figure 4). For both sulphide type nanoparticles (doped and undoped) the photocatalytic activity was studied by following at room temperature the oxidation of formic acid in aqueous suspension, a simple reaction which is easily monitored by UV-Vis spectroscopy. The spectral response of the process is measured using a collection of band pass filters that allow only some wavelengths into the reaction system. Thanks to this method the spectral range in which the materials are active in the photodecomposition (which coincides with the band gap for the undoped samples) can be checked, proving that for the vanadium substituted samples this range is increased, making possible to cover all the visible light range. Furthermore it is checked that these new materials are more photocorrosion resistant than the toxic CdS witch is a well know compound frequently used in tests of visible light photocatalysis. These materials are thus promising not only for degradation of pollutants (or for photovoltaic cells) but also for efficient photoevolution of hydrogen from water; work in this direction is now being pursued.

A function using cubic splines for the analysis of alpha--particles spectra from silicon detectors

A function based on the characteristics of the alpha-particle lines obtained with silicon semiconductor detectors and modi"ed by using cubic splines is proposed to parametrize the shape of the peaks. A reduction in the number of parameters initially considered in other proposals was carried out in order to improve the stability of the optimization process. It was imposed by the boundary conditions for the cubic splines term. This function was then able to describe peaks with highly anomalous shapes with respect to those expected from this type of detector. Some criteria were implemented to correctly determine the area of the peaks and their errors. Comparisons with other well-established functions revealed excellent agreement in the "nal values obtained from both "ts. Detailed studies on reliability of the "tting results were carried out and the application of the function is proposed. Although the aim was to correct anomalies in peak shapes, the peaks showing the expected shapes were also well "tted. Accordingly, the validity of the proposal is quite general in the analysis of alpha-particle spectrometry with semiconductor detectors.

Highly correlated ab initio study of the far infrared spectra of methyl acetate

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3, and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm−1. The potential energy surface presents 18 minima that intertransform through three internal rotation motions. To analyze the far infrared spectrum at low temperatures, a three-dimensional Hamiltonian is solved variationally. The two methyl torsion barriers are calculated to be 99.2 cm−1 (C–CH3) and 413.1 cm−1 (O–CH3), for the cis-conformer. The three fundamental torsional band centers of CH3COOCH3 are predicted to lie at 63.7 cm−1 (C–CH3), 136.1 cm−1 (O–CH3), and 175.8 cm−1 (C–O torsion) providing torsional state separations. For the 27 vibrational modes, anharmonic fundamentals and rovibrational parameters are provided. Computed parameters are compared with those fitted using experimental data.

Design energy input spectra for high seismicity regions based on Turkish registers

This work proposes design energy spectra in terms of an equivalent velocity, intended for regions with design peak acceleration 0.3 g or higher. These spectra were derived through linear and nonlinear dynamic analyses on a number of selected Turkish strong ground motion records. In the long and mid period ranges the analyses are linear, given the relative insensitivity of the spectra to structural parameters other than the fundamental period; conversely, in the short period range, the spectra are more sensitive to the structural parameters and, hence, nonlinear analyses are required. The selected records are classified in eight groups with respect to soil type (stiff or soft soil), the severity of the earthquake in terms of surface magnitude Ms(Ms≤ 5.5 and Ms> 5.5) and the relevance of the near-source effects (impulsive or vibratory). For each of these groups, median and characteristic spectra are proposed; such levels would respectively correspond to 50 and 95 % percentiles. These spectra have an initial linear growing branch in the short period range, a horizontal branch in the mid period range and a descending branch in the long period range. Empirical criteria for estimating the hysteretic energy from the input energy are suggested. The proposed design spectra are compared with those obtained from other studies.

Neutron spectra and dosimetric assessment around a neutron Howitzer container

The neutron Howitzer container at the Neutron Measurements Laboratory of the Nuclear Engineering Department of the Polytechnic University of Madrid (UPM), is equipped with a 241Am-Be neutron source of 74 GBq in its center. The container allows the source to be in either the irradiation or the storage position. To measure the neutron fluence rate spectra around the Howitzer container, measurements were performed using a Bonner spheres spectrometer and the spectra were unfolded using the NSDann program. A calibrated neutron area monitor LB6411 was used to measure the ambient dose equivalent rates, H*(10). Detailed Monte-Carlo simulations were performed to calculate the measured quantities at the same positions. The maximum relative deviation between simulations and measurements was 19.53%. After validation, the simulated model was used to calculate the equivalent dose rate in several key organs of a voxel phantom. The computed doses in the skin and lenses of the eyes are within the ICRP recommended dose limits, as is the H*(10) value for the storage position.

Elimination of variability sources in NIR spectra for the determination of fat content in olive fruits

Models for prediction of oil content as percentage of dried weight in olive fruits were comput- ed through PLS regression on NIR spectra. Spectral preprocessing was carried out by apply- ing multiplicative signal correction (MSC), Sa vitzky–Golay algorithm, standard normal variate correction (SNV), and detrending (D) to NIR spectra. MSC was the preprocessing technique showing the best performance. Further reduction of variability was performed by applying the Wold method of orthogonal signal correction (OSC). The calibration model achieved a R 2 of 0.93, a SEPc of 1.42, and a RPD of 3.8. The R 2 obtained with the validation set remained 0.93, and the SEPc was 1.41.