Kevlar/PMR-15 reduced drag DC-9 reverser stang fairing

Science.gov (United States)

Kawai, R. T.

1982-01-01

A reduced drag fairing for the afterbody enclosing the thrust reverser actuators on the DC-9 has been developed with Kevlar-49/PMR-15 advanced composite material. The improved fairing reduces airplane drag 1% compared to the production baseline. Use of composites reduces weight 40% compared to an equivalent metal fairing. The Kevlar-49/PMR-15 advanced composite is an organic matrix material system that can be used at temperatures up to 500 F.

An experiment on multibubble sonoluminescence spectra in sodium chloride solution

Institute of Scientific and Technical Information of China (English)

CHEN Zhan; XU JunFeng; HUANG Wei; CHEN WeiZhong; MIAO GuoQing

2008-01-01

We investigated experimentally the spectra of MBSL in sodium chloride water solution with krypton as dissolved gas. We observed and compared the spectra of hydroxyl ion at 310 nm and that of sodium atom at 589 nm. It has been found that under the same experimental condition, the intensity of sodium atom spectra is obviously higher than that of the hydroxyl ion spectra, and is more sensitive to the experimental condition. The krypton content, the concentration of sodium chloride solution, and the driving sound pressure obviously affect the spectra intensity in certain range.

A distinct alleles and genetic recombination of pmrCAB operon in species of Acinetobacter baumannii complex isolates.

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Kim, Dae Hun; Ko, Kwan Soo

2015-07-01

To investigate pmrCAB sequence divergence in 5 species of Acinetobacter baumannii complex, a total of 80 isolates from a Korean hospital were explored. We evaluated nucleotide and amino acid polymorphisms of pmrCAB operon, and phylogenetic trees were constructed for each gene of prmCAB operon. Colistin and polymyxin B susceptibility was determined for all isolates, and multilocus sequence typing was also performed for A. baumannii isolates. Our results showed that each species of A. baumannii complex has divergent pmrCAB operon sequences. We identified a distinct pmrCAB allele allied with Acinetobacter nosocomialis in gene trees. Different grouping in each gene tree suggests sporadic recombination or emergence of pmrCAB genes among Acinetobacter species. Sequence polymorphisms among Acinetobacter species might not be associated with colistin resistance. We revealed that a distinct pmrCAB allele may be widespread across the continents such as North America and Asia and that sporadic genetic recombination or emergence of pmrCAB genes might occur. Copyright © 2015 Elsevier Inc. All rights reserved.

The GlnR Regulon in Streptococcus mutans Is Differentially Regulated by GlnR and PmrA.

Directory of Open Access Journals (Sweden)

Yi-Ywan M Chen

Full Text Available GlnR-mediated repression of the GlnR regulon at acidic pH is required for optimal acid tolerance in Streptococcus mutans, the etiologic agent for dental caries. Unlike most streptococci, the GlnR regulon is also regulated by newly identified PmrA (SMUGS5_RS05810 at the transcriptional level in S. mutans GS5. Results from gel mobility shift assays confirmed that both GlnR and PmrA recognized the putative GlnR box in the promoter regions of the GlnR regulon genes. By using a chemostat culture system, we found that PmrA activated the expression of the GlnR regulon at pH 7, and that this activation was enhanced by excess glucose. Deletion of pmrA (strain ΔPmrA reduced the survival rate of S. mutans GS5 at pH 3 moderately, whereas the GlnR mutant (strain ΔGlnR exhibited an acid-sensitive phenotype in the acid killing experiments. Elevated biofilm formation in both ΔGlnR and ΔPmrA mutant strains is likely a result of indirect regulation of the GlnR regulon since GlnR and PmrA regulate the regulon differently. Taken together, it is suggested that activation of the GlnR regulon by PmrA at pH 7 ensures adequate biosynthesis of amino acid precursor, whereas repression by GlnR at acidic pH allows greater ATP generation for acid tolerance. The tight regulation of the GlnR regulon in response to pH provides an advantage for S. mutans to better survive in its primary niche, the oral cavity.

Development of DMBZ-15 High-Glass-Transition-Temperature Polyimides as PMR-15 Replacements Given R&D 100 Award

Science.gov (United States)

Chuang, Kathy

2004-01-01

PMR-15, a high-temperature polyimide developed in the mid-1970s at the NASA Lewis Research Center,1 offers the combination of low cost, easy processing, and good high-temperature performance and stability. It has been recognized as the leading polymer matrix resin for carbon-fiber-reinforced composites used in aircraft engine components. The state-of-the-art PMR-15 polyimide composite has a glass-transition temperature (Tg) of 348 C (658 F). Since composite materials must be used at temperatures well below their glass-transition temperature, the long-term use temperatures of PMR-15 composites can be no higher than 288 C (550 F). In addition, PMR-15 is made from methylene dianiline (MDA), a known liver toxin. Concerns about the safety of workers exposed to MDA during the fabrication of PMR-15 components and about the environmental impact of PMR-15 waste disposal have led to the industry-wide implementation of special handling procedures to minimize the health risks associated with this material. These procedures have increased manufacturing and maintenance costs significantly and have limited the use of PMR-15 in commercial aircraft engine components.

Thermogravimetric analysis and thermal degradation behaviour of advanced PMR-X carbon fiber composites

International Nuclear Information System (INIS)

Rngie, M.

2003-01-01

Thermal degradation behavior of sized and unsized carbon fibers in polyimide matrix was investigated. Degradation of neat resin and unidirectional laminates were investigated by thermogravimetric analysis technique at temperatures between 470 d ig C -650 d ig C and up to 250 h rs. Isothermal ageing of the PMR-X composite samples under different test conditions (i. e. different temperatures and prolonged aging times), showed that oxidation and degradation occurs in stage three different rates. Thermogravimetric analysis showed that the cured PMR-X composite panels are more stable in an inert atmosphere (nitrogen atmosphere)than in air and the degradation of neat resin is much higher than the composite samples. However, the rate of degradation of the unsized untreated carbon fibers in nitrogen environment is much higher than that for the PMR-X composites containing sized fibers

Structure of pyridine and quinoline vinyl ethers according to data from 1H and 13C NMR spectra and quantum-chemical calculations

International Nuclear Information System (INIS)

Afonin, A.V.; Voronov, V.K.; Andriankov, M.A.; Danovich, D.K.

1987-01-01

A systematic investigation of the structure of the vinyl ethers of heterocyclic compounds has not been undertaken. The present work was devoted to investigation of the stereochemical and electronic structure of the vinyl ethers of pyridine and quinoline. The PMR spectra of the samples were recorded for 5% solutions in deuterochloroform on a Tesla BS-497 spectrometer at 100 MHz. The 13 C NMR spectra were recorded on a Tesla BS-567A spectrometer at 25.1 MHz in deuterochloroform with the samples at concentrations of 30%. The internal standard was HMDS. The vinyl ethers of pyridine and quinoline exist preferentially in the nonplanar S-trans conformation. In the vinyl esters of pyridine and quinoline the p-π conjugation is concurrent in nature and depends on the position of the vinyloxy group in the heterocycle

The pmr gene, encoding a Ca2+-ATPase, is required for calcium and manganese homeostasis and normal development of hyphae and conidia in Neurospora crassa.

Science.gov (United States)

Bowman, Barry J; Abreu, Stephen; Johl, Jessica K; Bowman, Emma Jean

2012-11-01

The pmr gene is predicted to encode a Ca(2+)-ATPase in the secretory pathway. We examined two strains of Neurospora crassa that lacked PMR: the Δpmr strain, in which pmr was completely deleted, and pmr(RIP), in which the gene was extensively mutated. Both strains had identical, complex phenotypes. Compared to the wild type, these strains required high concentrations of calcium or manganese for optimal growth and had highly branched, slow-growing hyphae. They conidiated poorly, and the shape and size of the conidia were abnormal. Calcium accumulated in the Δpmr strains to only 20% of the wild-type level. High concentrations of MnCl(2) (1 to 5 mM) in growth medium partially suppressed the morphological defects but did not alter the defect in calcium accumulation. The Δpmr Δnca-2 double mutant (nca-2 encodes a Ca(2+)-ATPase in the plasma membrane) accumulated 8-fold more calcium than the wild type, and the morphology of the hyphae was more similar to that of wild-type hyphae. Previous experiments failed to show a function for nca-1, which encodes a SERCA-type Ca(2+)-ATPase in the endoplasmic reticulum (B. J. Bowman, S. Abreu, E. Margolles-Clark, M. Draskovic, and E. J. Bowman, Eukaryot. Cell 10:654-661, 2011). The pmr(RIP) Δnca-1 double mutant accumulated small amounts of calcium, like the Δpmr strain, but exhibited even more extreme morphological defects. Thus, PMR can apparently replace NCA-1 in the endoplasmic reticulum, but NCA-1 cannot replace PMR. The morphological defects in the Δpmr strain are likely caused, in part, by insufficient concentrations of calcium and manganese in the Golgi compartment; however, PMR is also needed to accumulate normal levels of calcium in the whole cell.

NMR study of structure of lanthanide complexes in solution

International Nuclear Information System (INIS)

Choppin, G.R.

1976-01-01

The diagnostic value PMR studies of diamagnetic lanthanide complexes to define the nature of the species in the lanthanide-pyruvate system is discussed. The use of NMR spectra of both diamagnetic and paramagnetic lanthanide complexes to obtain detailed structural information is reviewed

Rapid PMR determination of hydrogen in titanium hydride and dehydrogenated titanium powders

International Nuclear Information System (INIS)

Il'enko, V.S.; Demidenko, L.M.

1987-01-01

Proton magnetic resonance (PMR) enables determining hydrogen quantitatively in titanium hydride and dehydrogenated titanium powders without destroying the specimen and is also more informative than high-temperature extraction methods. PMR provides data on the electron-nuclear interactions and the activation energies for hydrogen diffusion while also providing conclusions on the forms and positives of the hydrogen in the lattice and the binding to the metal atoms. The authors have developed a rapid method for determining hydrogen in titanium hydride and dehydrogenated titanium powders which reduces the analysis time and improves the metrological characteristics. The authors use a YaMR-5535 spectrometer working at 40 MHz upgraded for use with hydrogen in solids. The authors used specimens of mass about 2 g ground to 0.1 mm powder

Molecular Mapping of PMR1, a Novel Locus Conferring Resistance to Powdery Mildew in Pepper (Capsicum annuum).

Science.gov (United States)

Jo, Jinkwan; Venkatesh, Jelli; Han, Koeun; Lee, Hea-Young; Choi, Gyung Ja; Lee, Hee Jae; Choi, Doil; Kang, Byoung-Cheorl

2017-01-01

Powdery mildew, caused by Leveillula taurica , is a major fungal disease affecting greenhouse-grown pepper ( Capsicum annuum ). Powdery mildew resistance has a complex mode of inheritance. In the present study, we investigated a novel powdery mildew resistance locus, PMR1 , using two mapping populations: 102 'VK515' F 2:3 families (derived from a cross between resistant parental line 'VK515R' and susceptible parental line 'VK515S') and 80 'PM Singang' F 2 plants (derived from the F 1 'PM Singang' commercial hybrid). Genetic analysis of the F 2:3 'VK515' and F 2 'PM Singang' populations revealed a single dominant locus for inheritance of the powdery mildew resistance trait. Genetic mapping showed that the PMR1 locus is located on syntenic regions of pepper chromosome 4 in a 4-Mb region between markers CZ2_11628 and HRM4.1.6 in 'VK515R'. Six molecular markers including one SCAR marker and five SNP markers were localized to a region 0 cM from the PMR1 locus. Two putative nucleotide-binding site leucine-rich repeat (NBS-LRR)-type disease resistance genes were identified in this PMR1 region. Genotyping-by-sequencing (GBS) and genetic mapping analysis revealed suppressed recombination in the PMR1 region, perhaps due to alien introgression. In addition, a comparison of species-specific InDel markers as well as GBS-derived SNP markers indicated that C. baccatum represents a possible source of such alien introgression of powdery mildew resistance into 'VK515R'. The molecular markers developed in this study will be especially helpful for marker-assisted selection in pepper breeding programs for powdery mildew resistance.

Gender and Ethnic Diversity in Academic PM&R Faculty: National Trend Analysis of Two Decades.

Science.gov (United States)

Hwang, Jaeho; Byrd, Kia; Nguyen, Michael O; Liu, Michael; Huang, Yuru; Bae, Gordon H

2017-08-01

Over the years, a number of studies have demonstrated an increase in gender and ethnic diversity among US physicians. Despite substantial progress in eliminating gender and racial inequities in the field of medicine, women and ethnic minorities are still underrepresented among medical faculty at academic institutions. This study aims to describe the trends in gender and ethnic diversity among Physical Medicine and Rehabilitation (PM&R) faculty through statistical analysis of data describing gender and ethnicity of full-time academic faculty gathered from the Association of American Medical Colleges Faculty Roster from 1994 to 2014. Proportions representing the percentages of females and ethnic minorities of a given faculty position in medical schools were compared across each of the other faculty ranks. Results showed that the average yearly percent increases in the proportion of female PM&R faculty in associate professor (0.68%) and full professor (0.54%) positions were greater than those in instructor (0.30%) and assistant professor (0.35%) positions. In contrast, the average yearly percent increase in the proportion of non-Caucasian PM&R faculty in full professor positions (0.19%) was less than those in instructor (0.84%), assistant (0.93%), and associate professor (0.89%) positions. Overall, trends among faculty exhibit a steady increase in gender and ethnic diversity, although promotion disparity continues to exist among specific academic positions for some groups. This study provides a current perspective on recent changes in diversity among faculty in PM&R and may prove useful when defining strategies to improve workforce diversity.

Manifestation of hydrogen bonds of aqueous ethanol solutions in the Raman scattering spectra

International Nuclear Information System (INIS)

Dolenko, T A; Burikov, S A; Patsaeva, S V; Yuzhakov, V I

2011-01-01

Spectra of Raman scattering of light by aqueous ethanol solutions in the range of concentrations from pure water to 96% alcohol are studied. For water, 25%, and 40% solutions of ethanol in water, as well as for 96% alcohol the Raman spectra are measured at temperatures from the freezing point to nearly the boiling point. The changes in the shape of the stretching OH band are interpreted in terms of strengthening or weakening of hydrogen bonds between the molecules in the solution. The strongest hydrogen bonding of hydroxyl groups is observed at the ethanol content from 20 to 25 volume percent, which is explained by formation of ethanol hydrates of a definite type at the mentioned concentrations of alcohol. This is confirmed by means of the method of multivariate curve resolution, used to analyse the Raman spectra of aqueous ethanol solutions. With growing temperature the weakening of hydrogen bonding occurs in all studied systems, which consists in reducing the number of OH groups, linked by strong hydrogen bonds. (laser applications and other problems in quantum electronics)

Molecular Mapping of PMR1, a Novel Locus Conferring Resistance to Powdery Mildew in Pepper (Capsicum annuum

Directory of Open Access Journals (Sweden)

Jinkwan Jo

2017-12-01

Full Text Available Powdery mildew, caused by Leveillula taurica, is a major fungal disease affecting greenhouse-grown pepper (Capsicum annuum. Powdery mildew resistance has a complex mode of inheritance. In the present study, we investigated a novel powdery mildew resistance locus, PMR1, using two mapping populations: 102 ‘VK515' F2:3 families (derived from a cross between resistant parental line ‘VK515R' and susceptible parental line ‘VK515S' and 80 ‘PM Singang' F2 plants (derived from the F1 ‘PM Singang' commercial hybrid. Genetic analysis of the F2:3 ‘VK515' and F2 ‘PM Singang' populations revealed a single dominant locus for inheritance of the powdery mildew resistance trait. Genetic mapping showed that the PMR1 locus is located on syntenic regions of pepper chromosome 4 in a 4-Mb region between markers CZ2_11628 and HRM4.1.6 in ‘VK515R'. Six molecular markers including one SCAR marker and five SNP markers were localized to a region 0 cM from the PMR1 locus. Two putative nucleotide-binding site leucine-rich repeat (NBS-LRR-type disease resistance genes were identified in this PMR1 region. Genotyping-by-sequencing (GBS and genetic mapping analysis revealed suppressed recombination in the PMR1 region, perhaps due to alien introgression. In addition, a comparison of species-specific InDel markers as well as GBS-derived SNP markers indicated that C. baccatum represents a possible source of such alien introgression of powdery mildew resistance into ‘VK515R'. The molecular markers developed in this study will be especially helpful for marker-assisted selection in pepper breeding programs for powdery mildew resistance.

A novel mutation in pmrB mediates colistin resistance during therapy of Acinetobacter baumannii.

Science.gov (United States)

Dahdouh, Elias; Gómez-Gil, Rosa; Sanz, Sonia; González-Zorn, Bruno; Daoud, Ziad; Mingorance, Jesús; Suárez, Monica

2017-06-01

Acinetobacter baumannii is a highly versatile nosocomial pathogen. Multidrug resistance among A. baumannii isolates led to the use of colistin, subsequently giving rise to colistin-resistant strains. In this study, the genetic and phenotypic profiles of two colistin-resistant A. baumannii isolates were investigated. Two A. baumannii isolates were obtained from Patient 1 (C071 and C440) and three isolates were obtained from Patient 2 (C080, C314 and C428). Susceptibility profiles were determined by VITEK ® 2 and Etest. Clonality was determined by RAPD analysis and trilocus multiplex PCR. The pmrCAB operon was sequenced and common carbapenemase genes were screened for by PCR. Doubling times, haemolysis, surface motility, biofilm formation, siderophore production and proteolytic activity were phenotypically determined. Finally, whole-genome sequencing was performed for all five isolates. Isolates C440 and C428 were resistant to colistin and were clonally identical to their sensitive counterparts. The cause of colistin resistance was traced to the previously described P233S mutation in pmrB of C440 and to a novel ΔI19 mutation in pmrB of C428. bla OXA-58-like and bla GES-5 from the strains of Patients 1 and 2, respectively, were also detected. C440 had attenuated proteolytic activity and was positive for siderophore production compared with C071. No difference in in vitro virulence was detected between isolates C080, C314 and C428. In conclusion, one common and one novel mutation were encountered in pmrB from two distinct colistin-resistant A. baumannii isolates. These mutations caused colistin resistance during therapy in two distinct clones, and only one of them had altered in vitro virulence. Copyright © 2017 Elsevier B.V. and International Society of Chemotherapy. All rights reserved.

Pmr, a histone-like protein H1 (H-NS) family protein encoded by the IncP-7 plasmid pCAR1, is a key global regulator that alters host function.

Science.gov (United States)

Yun, Choong-Soo; Suzuki, Chiho; Naito, Kunihiko; Takeda, Toshiharu; Takahashi, Yurika; Sai, Fumiya; Terabayashi, Tsuguno; Miyakoshi, Masatoshi; Shintani, Masaki; Nishida, Hiromi; Yamane, Hisakazu; Nojiri, Hideaki

2010-09-01

Histone-like protein H1 (H-NS) family proteins are nucleoid-associated proteins (NAPs) conserved among many bacterial species. The IncP-7 plasmid pCAR1 is transmissible among various Pseudomonas strains and carries a gene encoding the H-NS family protein, Pmr. Pseudomonas putida KT2440 is a host of pCAR1, which harbors five genes encoding the H-NS family proteins PP_1366 (TurA), PP_3765 (TurB), PP_0017 (TurC), PP_3693 (TurD), and PP_2947 (TurE). Quantitative reverse transcription-PCR (qRT-PCR) demonstrated that the presence of pCAR1 does not affect the transcription of these five genes and that only pmr, turA, and turB were primarily transcribed in KT2440(pCAR1). In vitro pull-down assays revealed that Pmr strongly interacted with itself and with TurA, TurB, and TurE. Transcriptome comparisons of the pmr disruptant, KT2440, and KT2440(pCAR1) strains indicated that pmr disruption had greater effects on the host transcriptome than did pCAR1 carriage. The transcriptional levels of some genes that increased with pCAR1 carriage, such as the mexEF-oprN efflux pump genes and parI, reverted with pmr disruption to levels in pCAR1-free KT2440. Transcriptional levels of putative horizontally acquired host genes were not altered by pCAR1 carriage but were altered by pmr disruption. Identification of genome-wide Pmr binding sites by ChAP-chip (chromatin affinity purification coupled with high-density tiling chip) analysis demonstrated that Pmr preferentially binds to horizontally acquired DNA regions. The Pmr binding sites overlapped well with the location of the genes differentially transcribed following pmr disruption on both the plasmid and the chromosome. Our findings indicate that Pmr is a key factor in optimizing gene transcription on pCAR1 and the host chromosome.

Thermal stability relationships between PMR-15 resin and its composites

Science.gov (United States)

Bowles, Kenneth J.; Jayne, Douglas; Leonhardt, Todd A.; Bors, Dennis

1993-01-01

A study was conducted to investigate the relationship between the thermo-oxidative stability of PMR-15 matrix resin and the stability of graphite-fiber-reinforced composites that contain this resin as the matrix material. Three areas were investigated. The first was the effect of fiber/matrix interfacial bond strength on the isothermal aging weight loss of composites. By using type-A graphite fibers produced by Hercules, it was possible to study composites reinforced with fibers that were processed to receive different surface treatments. One of the fibers was untreated, a second fiber was treated by oxidation to enhance fiber/matrix bonding, and the third type of fiber was coated with an epoxy sizing. These treatments produced three significantly different interfacial bond strengths. The epoxy sizing on the third fiber was quickly oxidized from the bare fiber surfaces at 288, 316, and 343 C. The weight loss due to the removal of the sizing was constant at 1.5 percent. This initial weight loss was not observed in thermo-oxidative stability studies of composites. The PMR-15 matrix satisfactorily protected the reinforcemnt at all three temperatures.

The X-ray electronic spectra of TiC-NbC solid solution

International Nuclear Information System (INIS)

Cherkashenko, V.M.; Ezhov, A.V.; Nazarova, S.Z.; Kurmaev, Eh.Z.; Nojmann, M.

2001-01-01

X-ray photoelectronic spectra of inner levels and valency lands in TiC-NbC solid solutions were studied. Results of combining TiL α -, NbL β2.15 -, CK α - X-ray emission spectra and photoelectronic spectra of valency bands in one energy scale in reference to the Fermi level were analyzed. It is shown that a change in crystal lattice parameters, as well as charge redistribution between titanium and niobium atoms, produce a strong effect on electronic structure formation in the mixed carbides mentioned [ru

Isothermal aging effects on PMR-15 resin

Science.gov (United States)

Bowles, Kenneth J.; Jayne, Douglas; Leonhardt, Todd A.

1993-01-01

Specimens of PMR-15 polyimide neat resin were aged in air at temperatures of 288, 316, and 343 C. Weight losses and dimensional changes were monitored during the course of the exposure time. Physical changes were also observed by optical and electron microscopy. It was found that polyimide polymer degradation occurred within a thin surface layer that developed and grew during thermal aging. The cores of the polymer specimens were protected from oxidative degradation, and they were relatively unchanged by the thermal treatment. Surface cracking was observed at 343 C and was probably due to an interaction between voids and stresses that developed in the surface layer.

Balancing Performance and Sustainability in Next-Generation PMR Technologies for OMC Structures

Science.gov (United States)

2016-05-26

John J. La Scala , Benjamin G. Harvey, Giuseppe R. Palmese, William S. Eck, Joshua M. Sadler, Santosh K. Yadav 5d. PROJECT NUMBER 5e. TASK NUMBER...PERFORMANCE AND SUSTAINABILITY IN NEXT-GENERATION PMR TECHNOLOGIES FOR OMC STRUCTURES Gregory R. Yandek,1 Jason T. Lamb,2 John J. La Scala ,3 Benjamin G

Calculations of oscillation spectra of disordered interstitial solid solutions of vanadium-oxygen system

International Nuclear Information System (INIS)

Danilkin, S.A.

1978-01-01

The frequency spectra calculation of disordered solid interstitial solutions of a vanadium-oxygen system for oxygen concentration of 5.9% and 15.8% (V 16 O and V 16 O 3 ) is carried out. The axially-symmetric model of crystal lattice dinamics with consideration of vanadium-oxygen and vanadium-vanadium interactions up to the second coordination sphere is used. On the whole, the obtained spectra are in qualitative agreement with experiment and reflect correctly all the changes in frequency spectra of pure vanadium on doping with oxygen

DMSO-Water Clustering in Solution Observed in Soft X-ray Spectra.

Science.gov (United States)

Engel, Nicholas; Atak, Kaan; Lange, Kathrin M; Gotz, Malte; Soldatov, Mikhail; Golnak, Ronny; Suljoti, Edlira; Rubensson, Jan-Erik; Aziz, Emad F

2012-12-20

The significant deviation from the ideality of dimethyl sulfoxide (DMSO)/water mixtures can be addressed based on the change of the local molecular orbitals of each solvent upon mixing. Oxygen K-edge absorption and emission spectra of DMSO/water solutions were measured using the liquid microjet technique. The spectra demonstrate that the hydrogen bond network in liquid water is already influenced at small DMSO concentrations, and at the molar fraction xDMSO = 0.43 we find strong evidence of DMSO-water clustering reflected by the influence on the occupied molecular orbitals.

Condensed heterocycles with a thiazole ring. 13. Azinothiazoloquinoxalinium salts

International Nuclear Information System (INIS)

Nesterenko, Yu.A.; Romanov, N.N.

1987-01-01

The condensation of 2,3-dichloroquinoxaline with 2-mercaptopyridines and 2-mercaptoquinolines gave the corresponding derivatives of new heterocyclic systems, viz., azino[1',2':3,2]thaizolo[4,5-b]quinoxalinium salts, which can be used for the synthesis of cyanine dyes. The electronic spectra of solutions of the compounds were obtained with an SF-8 spectrophotometer. The PMR spectra of solutions of CF 3 COOD were recorded with a BS-467 spectrometer (60 MHz) with hexamethyldisiloxane (HMDS) as the external standard

40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

Science.gov (United States)

2010-07-01

... applied to measure the absorption spectra. (b) Method—(1)(i) Introduction, purpose, scope, relevance... volume of HCl or NaOH in aqueous solution ([HCl], [NaOH]=1 mol/L). (4) In theory, all chemical species...) Katelaar, J.A.A., Photoelectric Spectrometry Group Bulletin, 8, (Cambridge, 1955). (3) Chemical Rubber...

Soft X-ray absorption spectra of aqueous salt solutions with highly charged cations in liquid microjets

Energy Technology Data Exchange (ETDEWEB)

Schwartz, Craig P.; Uejio, Janel S.; Duffin, Andrew M.; Drisdell, Walter S.; Smith, Jared D.; Saykally, Richard J.

2010-03-11

X-ray absorption spectra of 1M aqueous solutions of indium (III) chloride, yttrium (III) bromide, lanthanum (III) chloride, tin (IV) chloride and chromium (III) chloride have been measured at the oxygen K-edge. Relatively minor changes are observed in the spectra compared to that of pure water. SnCl{sub 4} and CrCl{sub 3} exhibit a new onset feature which is attributed to formation of hydroxide or other complex molecules in the solution. At higher energy, only relatively minor, but salt-specific changes in the spectra occur. The small magnitude of the observed spectral changes is ascribed to offsetting perturbations by the cations and anions.

Laser Raman spectra of mono-, oligo- and polysaccharides in solution

Science.gov (United States)

Barrett, T. W.

We examined the Raman spectra of thirteen sugars—seven monosaccharides, two disaccharides, one trisaccharide and three polysaccharides—in the wavelength range 200—1700 cm -1 and (i) varied the phosphate buffered solution from pH 6.0 to 8.5 at constant ionic strength of 0.1 and (ii) varied HCl solutions from pH 0.8 to 5.0. As is to be expected with molecules containing COH groupings, all the molecular spectra are distinct. Of the thirteen sugars examined, only D-fructose 1,6-diphosphate (FDP) demonstrated spectral changes for the pH range 6.0—8.5 in phosphate buffer; but all exhibited band intensity enhancement in HCl at the lower pHs, but not band wavenumber changes. The results indicate that: (i) changes in the pH of the major intracellular buffer, phosphate, toward acidity, are able to hydrolyze the 1-phosphate group of FDP and the relative concentration of fructose 1-phosphate to fructose 6-phosphate is indicated by the intensity ratio of the 982 and 1080 cm -1 bands; (ii) it appears that all phosphate groups of FDP are hydrolyzed at pH 0.8 in HCl; and (iii) although conditions of extreme acidity are able to hydrolyze other sugars examined, there is no major degradation.

Use of uranyl nitrate as a shift reagent in polar and inert solvents

International Nuclear Information System (INIS)

Nosov, B.P.

1988-01-01

This work examines the effect of uranyl nitrate as a shift reagent on the PMR spectra of different organic molecules in polar and inert solvents. In order to identify the coordination site of the uranyl ion, its effect on the spectra of amino acids and acetic or propionic acids in water was compared. It was found that the induced shifts of the protons in the corresponding positions of the different acids after addition of uranyl nitrate agreed to within ±0.01 ppm. When nitrogenous bases such as diethylamine and pyridine were added to solutions of the carboxylic acids with uranyl nitrate, an increase in the induced chemical shift of the resonance signals occurred. These facts suggest the coordination of the uranyl ion with the carboxyl oxygen both for acetic and propionic acids and for amino acids. The authors established that the addition of uranyl nitrate to solutions of organic compounds caused different downfield shifts of the resonance signals from the protons. In polar solvents shifts induced by uranyl nitrate in the PMR spectra of carboxylic acids occur only when nitrogenous bases are added

Results of the Preliminary Test in the 1/4-Scale RCCS of the PMR200 VHTR

Energy Technology Data Exchange (ETDEWEB)

Kim, Jong-Hwan; Bae, Yoon-Yeong; Hong, Sung-Deok; Kim, Chan-Soo; Cho, Bong-Hyun; Kim, Min-Hwan [Nuclear Hydrogen Reactor Technology Development Dep., Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2014-10-15

The Reactor Cavity Cooling System (RCCS) is a key ex-vessel passive safety system that will ensure the safety of the PMR200, and its performance needs to be verified. For the difficulty of the full-scale test, a 1/4-scale RCCS facility, NACEF (Natural Cooling Experimental Facility), has been constructed at KAERI, and a shakedown test has been performed. A brief design and the preliminary test results of this facility are described. A 1/4-scale RCCS mockup of PMR200, NACEF, was constructed and tested preliminarily. The functioning of the facility worked quite well. Moreover, the preliminary test results show a fairly good agreement with past work except for the conductive heat transfer region in the riser bottom. After a remedy such as the installation of more precise flow meters and a more improved insulation, the test facility is likely to work well.

Electronic spectra of plutonium ions in nitric acid and in lithium nitrate solutions

International Nuclear Information System (INIS)

Mekhail, F.M.

1987-01-01

The absorption spectra of plutonium ions in nitric acid have been described. There is a characteristic change in the absorption spectra of Pu v in lithium nitrate solutions. In 2 M-lithium nitrate a new peak at 969 nm and high absorption at 1200 nm are noticed. A decrease in the absorption by about 20% and the appearance of a new shoulder at 1120 nm in 6 M-lithium nitrate are found. There is no change in the spectrum in 4 M-lithium nitrate. The absorption spectra of plutonium ions in the spectral range 200 - 400 nm are interesting. All plutonium ions have an intense band in the region 250 - 260 nm as well as a less intense and rather diffuse band at 320 - 330 nm in lithium nitrate solutions the sharp band at 250 - 260 nm has disappeared. This suggests that this band is very sensitive to the environmental field. The band is probably produced by 5 F q → 5 f q-1 6 d transition as well as electron transfer. It is believed that the spectrum of Pu V at pH 6.5 represents the hydrolysis product Pu O 2 (O H). 9 fig., 4 tab

PmrB Mutations Promote Polymyxin Resistance of Pseudomonas aeruginosa Isolated from Colistin-Treated Cystic Fibrosis Patients

DEFF Research Database (Denmark)

Moskowitz, Samuel M; Brannon, Mark K; Dasgupta, Nandini

2012-01-01

Pseudomonas aeruginosa can develop resistance to polymyxin and other cationic antimicrobial peptides. Previous work has shown that mutations in the PmrAB and PhoPQ regulatory systems can confer low to moderate levels of colistin (polymyxin E) resistance in laboratory strains and clinical isolates...

Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution

Energy Technology Data Exchange (ETDEWEB)

Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi [Department of Applied Physics, Tokyo University of Agriculture and Technology, Koganei-shi, Tokyo 184-8588 (Japan); Fujii, Kentaro; Yokoya, Akinari [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Fukuda, Yoshihiro; Saitoh, Yuji [Synchrotron Radiation Research Center, Japan Atomic Energy Agency, Sayo-gun, Hyougo 679-5148 (Japan)

2014-08-07

The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5{sup ′}-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5{sup ′}-monophosphate, and adenosine 5{sup ′}-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

Synthesis of 2-phosphaadamantane derivatives

International Nuclear Information System (INIS)

Zemlyanoi, V.N.; Aleksandrov, A.M.; Kukhar', V.P.

1986-01-01

The authors describe the synthesis and properties of 2-phosphadamantane derivatives. For the synthesis of 2-phosphaadamantane derivatives they decided to use the methodology of the synthesis of 2-thiaadamantane. The IR spectra were determined on CHCl 3 solutions with a Specord 711R spectrometer, the PMR spectra were determined on Tesla BS-467 (60 MHz) and Bruker WP-200 (200 MHz) spectrometers, external standard hexamethyldisiloxane, the 31 P NMR spectra were determined on Tesla BS-487 C (30 MHz) and Bruker WP-200 (81 MHz) spectrometers, external standard 85% phosphoric acid, and the mass spectra were determined on an MS-1302 spectrometer

A solution of nonlinear equation for the gravity wave spectra from Adomian decomposition method: a first approach

Directory of Open Access Journals (Sweden)

Antonio Gledson Goulart

2013-12-01

Full Text Available In this paper, the equation for the gravity wave spectra in mean atmosphere is analytically solved without linearization by the Adomian decomposition method. As a consequence, the nonlinear nature of problem is preserved and the errors found in the results are only due to the parameterization. The results, with the parameterization applied in the simulations, indicate that the linear solution of the equation is a good approximation only for heights shorter than ten kilometers, because the linearization the equation leads to a solution that does not correctly describe the kinetic energy spectra.

PENERAPAN PEMBELAJARAN DENGAN PENDIDIKAN MATEMATIKA REALISTIK (PMR SECARA BERKELOMPOK UNTUK MENINGKATKAN KEMAMPUAN PEMECAHAN MASALAH MATEMATIS SISWA DI KELAS X SMA

Directory of Open Access Journals (Sweden)

Atik Krismiati

2013-09-01

Full Text Available Tujuan dari penelitian ini adalah untuk mengetahui peningkatan kemampuan pemecahan masalah matematis serta kinerja siswa. Subyek populasi dalam penelitian ini adalah siswa SMA Aloysius Bandung. Pendekatan yang digunakan dengan PMR. Instrumen yang digunakan terdiri dari: tes kemampuan pemecahan masalah dan aktivitas siswa selama pembelajaran. Secara keseluruhan siswa yang pembelajaran pemecahan masalah dengan metode PMR lebih baik dalam meningkatkan kemampuan pemecahan masalah, yaitu terlihat dengan adanya peningkatan dari siklus I ke siklus II. Kesulitan siswa terutama pada permasalahan dengan aspek argumentasi dan keakuratan. Selain itu kelebihan dari metode ini siswa lebih terlihat menyukai yaitu terlihat dengan antusiasnya mengerjakan tugas-tugas dari guru serta memberi alasan secara geometri, kreativitas, dan generalisasi yang sebagian besar perwujudannya dilakukan oleh siswa sendiri. Berdasarkan respon dan hasil akhir LKS menunjukkan aktivitas, dan kinerja yang lebih meningkatkan untuk setiap siklusnya Kata Kunci : Pendidikan Matematika Realistik, Pemecahan Masalah Matematis     The purpose of this study is to determine the increase in mathematical problem-solving skills as the well as student performance. The population subjects in this study are the high school students Aloysius Bandung . The approach applied is PMR . The used instruments consisted of : problem solving ability testing and students activities during the learning process. Overall, the students who are applying PMR method is better, which is seen from the increasing cycle I to cycle II. The primary students difficulties are on problems with aspects of argumentation and accuracy. However the advantages of this method the students look more enthusiastic in doing the tasks given are by the teachers, and they are also able to give geometrical and creative reasons. Which most of its manifestations are generally made by the students themselves. Based on the response and the

Heterocyclization of compounds containing diazo and cyano groups. 4. Reactions of 2-diazo-2-cyanoacetic acid amides with P4S10 and the Lawesson reagent. Synthesis and recyclization of 5-amino-1,2,3-thiadiazole-4-carbothioamides

International Nuclear Information System (INIS)

Bakulev, V.A.; Dankova, E.F.; Mokrushin, V.S.; Sidorov, E.O.; Lebedev, A.T.

1987-01-01

5-Amino-1,2,3-thiadiazole-4-carbothioamides were obtained in the reaction of carbonyl derivatives of diazoacetonitrile with P 4 S 10 and the Lawesson reagent. A novel recyclization of 1,2,3-thiadiazole-4-carbothioamides was observed. The PMR spectra of solutions in d 6 -DMSO were obtained with a Perkin-Elmer R-12B spectrometer (60 MHz) with tetramethylsilane (TMS) as the internal standard. The 13 C NMR spectra of solutions in d 6 -DMSO were obtained with a Bruker WP-80 spectrometer (60 MHz) with TMS as the internal standard. The mass spectra were recorded with MAT-311A (ionizing voltage 70 V) and MKh-1303 (50 V) mass spectrometers

Direct measurements of relaxation times of phosphorus metabolites in the human myocardium

International Nuclear Information System (INIS)

Schindler, R.; Krahe, T.; Neubauer, S.; Hillenbrand, H.; Entzeroth, C.; Horn, M.; Lackner, K.; Ertl, G.

1992-01-01

The T 1 relaxation times of the phosphorus metabolites in human heart muscle measurable by 31 P-MR spectra were determined in 12 individuals using a 1.5 Tesla system. Several spectra were recorded consecutively with a pulse repetition time of 1.6s to 24 s. The T 1 times of creatine phosphate (CP), of γ-, α-, β-adenosintriphosphate (ATP), 2,3-diphosphoglycerate (2,3-DPG) together with anorganic phosphate) and phosphodiester (PDE) showed mean measurements of 6.1±0.5, 5.4±0.5, 5.0±0.5, 5.8±1.0, 7.6±1.0, and 5.0±1.0s (M±SE). The accuracy of the ISIS technique was tested with a special phantom. T 1 times were also measured in standard solutions (20mM CP, 10mM ATP); CP was 8.7±0.2s and γ-ATP was 9.9±0.7s. Corrections for partially saturated 31 P-MR spectra - at least for CP/ATP ratios - are relatively small. (orig.) [de

Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

Science.gov (United States)

Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

2016-03-21

We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

EPR spectra of vanadyl(2) intra-complexes with amino acids in solutions

International Nuclear Information System (INIS)

Shodiev, U.M.; Musaev, Z.M.; Khodzhaev, O.F.; Usmankhodzhaeva, Ya.S.; Parpiev, N.A.

1987-01-01

EPR spectra of vanadyl (2) intracomplexes with glycine, α- and β-alanines, benzoylglycine, lencine, glutamine and the aspartic acid of VOL 2 xH 2 O composition as well as with cystine of VOLxH 2 O composition (where L-monodeprotonated, in case of cystine and the aspartic acid - dideprotonated form of the amino acid) in aqueous, methanol, dimethylsulfoxide and pyridine solutions are studied. It is established that the structure determined in the solid state is retained in the dimethylsulfoxide solution and partially - in methanol. In aqueous, pyridine and partially in methanol solutions complexes are distorted and two molecules of the amino acid are coordinated monodentately through oxygen atoms of the carboxyl group, and ''vacant'' coordination places in the equatorial plane take two molecules of the solvent. From the data obtained it follows that the metal - nitrogen bond in the vanadyl (2) complexes studied with amino acids is not so strong than the metal - oxygen bond of the carboxyl ligand group

Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water.

Science.gov (United States)

Partovi-Azar, Pouya; Kühne, Thomas D

2015-11-05

We present a novel computational method to accurately calculate Raman spectra from first principles. Together with an extension of the second-generation Car-Parrinello method of Kühne et al. (Phys. Rev. Lett. 2007, 98, 066401) to propagate maximally localized Wannier functions together with the nuclei, a speed-up of one order of magnitude can be observed. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of ab-initio molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra. © 2015 Wiley Periodicals, Inc.

Convenient method for the preparation of 1-acetoxy-1-methoxy-4-alkanones

International Nuclear Information System (INIS)

Kulinkovich, O.G.; Tishchenko, I.G.; Romashin, Yu.N.; Zaitsev, Yu.A.

1987-01-01

1-Acetoxy-1-methoxy-4-alkanones were obtained by the action of acetic acid on ethereal solutions of the corresponding alkyl trans-2-methoxycyclopropyl ketones. 1-Acetoxy-1-methoxy-4-decanone synthesized by this method was converted by the action of aqueous sodium hydroxide to 2-amyl-2-cyclopentenone in good yield. The PMR spectra of the compounds studied in CCl 4 were taken on a Tesla BS-467A spectrometer at 60 MHz with HMDS as the internal standard. The IR spectra were taken on a Specord 75-IR spectrophotometer

Solution of Heliospheric Propagation: Unveiling the Local Interstellar Spectra of Cosmic-ray Species

Energy Technology Data Exchange (ETDEWEB)

Boschini, M. J.; Torre, S. Della; Gervasi, M.; Grandi, D.; Vacca, G. La; Pensotti, S.; Rancoita, P. G.; Rozza, D.; Tacconi, M. [INFN, Milano-Bicocca, Milano (Italy); Jóhannesson, G. [Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik (Iceland); Kachelriess, M. [Institutt for fysikk, NTNU, NO-7491 Trondheim (Norway); Masi, N.; Quadrani, L. [INFN, Bologna (Italy); Moskalenko, I. V.; Orlando, E.; Porter, T. A. [Hansen Experimental Physics Laboratory, Stanford University, Stanford, CA 94305 (United States); Ostapchenko, S. S. [Frankfurt Institute of Advanced Studies, Frankfurt (Germany)

2017-05-10

Local interstellar spectra (LIS) for protons, helium, and antiprotons are built using the most recent experimental results combined with state-of-the-art models for propagation in the Galaxy and heliosphere. Two propagation packages, GALPROP and HelMod, are combined to provide a single framework that is run to reproduce direct measurements of cosmic-ray (CR) species at different modulation levels and at both polarities of the solar magnetic field. To do so in a self-consistent way, an iterative procedure was developed, where the GALPROP LIS output is fed into HelMod, providing modulated spectra for specific time periods of selected experiments to compare with the data; the HelMod parameter optimization is performed at this stage and looped back to adjust the LIS using the new GALPROP run. The parameters were tuned with the maximum likelihood procedure using an extensive data set of proton spectra from 1997 to 2015. The proposed LIS accommodate both the low-energy interstellar CR spectra measured by Voyager 1 and the high-energy observations by BESS, Pamela, AMS-01, and AMS-02 made from the balloons and near-Earth payloads; it also accounts for Ulysses counting rate features measured out of the ecliptic plane. The found solution is in a good agreement with proton, helium, and antiproton data by AMS-02, BESS, and PAMELA in the whole energy range.

Electron spectra and mechanism of complexing of uranyl nitrate in water-acetone solutions

International Nuclear Information System (INIS)

Zazhogin, A.A.; Zazhogin, A.P.; Komyak, A.I.; Serafimovich, A.I.

2003-01-01

Based on the analysis of the luminescence and electronic absorption spectra, the processes of complexing in an aqueous solution of UO 2 (NO 3 ) 2 ·6H 2 O with small additions of acetone have been studied. In a pure aqueous solution, uranyl exists as the complex UO 2 ·5H 2 O. It is shown that the addition of acetone to the solution leads to the displacement of some water molecules out of the first coordination sphere of uranyl and the formation of the uranyl nitrate dihydrate complexes UO 2 (NO 3 ) 2 ·2H 2 O. It has been established that the stability of these complexes is determined by the decrease in the water activity and in the degree of hydration of uranyl and nitrate, which is the result of the local increase in the concentration of acetone molecules (due to their hydrophobicity) in the regions of the solution where uranyl and nitrate ions are found. The experimental facts supported the mechanism proposed are presented. (authors)

Lux level enhancement and reduction in electricity cost in commercial buildings by retrofitting with PMR luminaries

International Nuclear Information System (INIS)

Mariun, N.; Mohibullah; Jasni, J.; Lam, S.Y.

2006-01-01

Most of the existing commercial buildings are illuminated by luminaries systems during broad daylight and night which is provided by the renowned lighting industry. However, back in 1980s, the installed luminaries within the office compound were limited in choice of luminaire selection and cost factor impact. Some of the old commercial building are still using prismatic acrylic lens diffuser luminaries in order to brighten up the building for their business activities and a large number of luminaries are needed to illuminate equivalent illumination level as per requirement of the building bye-laws code. With the advancement in luminaries technology, the lighting industries have offered better solution to reduce energy costs by 50% or more, also able to improve the quality of light and reducing the quantity of luminaries requirement by introducing the parabolic mirror reflector (PMR) luminaries system. The selected commercial building as a case study to support this luminaries retrofitting program by comparing the existing luminaries with the retrofit luminaries in terms of the lux measurement and energy cost saving calculation is presented in this paper. Nevertheless, some general lighting design principle rules are also discussed

Solution of Large Systems of Linear Equations with Quadratic or Non-Quadratic Matrices and Deconvoiution of Spectra

Energy Technology Data Exchange (ETDEWEB)

Nygaard, K

1967-12-15

The numerical deconvolution of spectra is equivalent to the solution of a (large) system of linear equations with a matrix which is not necessarily a square matrix. The demand that the square sum of the residual errors shall be minimum is not in general sufficient to ensure a unique or 'sound' solution. Therefore other demands which may include the demand for minimum square errors are introduced which lead to 'sound' and 'non-oscillatory' solutions irrespective of the shape of the original matrix and of the determinant of the matrix of the normal equations.

Neutronics/Thermo-fluid Coupled Analysis of PMR-200 Equilibrium Cycle by CAPP/GAMMA+ Code System

Energy Technology Data Exchange (ETDEWEB)

Lee, Hyun Chul; Tak, Nam-il [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2015-10-15

The equilibrium core was obtained by performing CAPP stand-alone multi-cycle depletion calculation with critical rod position search. In this work, a code system for coupled neutronics and thermo-fluids simulation was developed using CAPP and GAMMA+ codes. A server program, INTCA, controls the two codes for coupled calculations and performs the mapping between the variables of the two codes based on the nodalization of the two codes. In order to extend the knowledge about the coupled behavior of a prismatic VHTR, the CAPP/GAMMA+ code system was applied to steady state performance analysis of PMR-200. The coupled calculation was carried out for the equilibrium core of PMR-200 from BOC to EOC. The peak fuel temperature was predicted to be 1372 .deg. C near MOC. However, the cycle-average fuel temperature was calculated as 1230 .deg. C, which is slightly below the design target of 1250 .deg. C. In addition, significant impact of the bypass flow on the central reflector temperature was found. Without bypass flow, the temperature of the active core region was slightly decreased while the temperature of the central and side reflector region was increased much. The both changes in the temperature increase the multiplication factor and the total change of the multiplication factor was more than 300 pcm. On the other hand, the effect of the bypass flow on the power density profile was not significant.

Development of the loss coefficient correlation for cross flow between graphite fuel blocks in the core of prismatic very high temperature reactor-PMR200

International Nuclear Information System (INIS)

Lee, Jeong-Hun; Cho, Hyoung-Kyu; Park, Goon-Cherl

2016-01-01

Highlights: • Cross flow experimental data are produced with wedge-shaped and parallel gaps. • The results of a CFD analysis and experimental data are in good agreement. • Pressure loss coefficient for the cross gap between fuel blocks in PMR200 is found. • A new correlation of the cross flow loss coefficient for PMR200 is proposed. - Abstract: The core of the very high temperature reactor (VHTR) PMR200 (a prismatic modular reactor rated at 200 MW of thermal power) consists of hexagonal prismatic fuel blocks and reflector blocks made of graphite. If the core bypass flow ratio increases, the coolant channel flow is decreased and can then lower the heat removal efficiency, resulting in a locally increased fuel block temperature. The coolant channels in the fuel blocks are connected to bypass gaps by the cross gap, complicating flow distribution in the VHTR core. Therefore, reliable estimation of the bypass flow is highly important for the design and safety analysis of the VHTR core. Because of the complexity of the core geometry and gap configuration, it is challenging to predict the flow distribution in the VHTR core. To analyze this flow distribution accurately, it is necessary to determine the cross flow phenomena, and the loss coefficient across the cross gap has to be evaluated to determine the flow distribution in the VHTR core when a lumped parameter code or a flow network analysis code that uses the correlation of the loss coefficient is employed. The purpose of this paper is to develop a loss coefficient correlation applicable to the cross gap in the PMR200 core. The cross flow was evaluated experimentally using the difference between the measured inlet and outlet mass flow rates. Next, the applicability of a commercial computational fluid dynamics (CFD) code, CFX 15, was confirmed by comparing the experimental data and CFD analysis results. To understand the cross flow phenomena, the loss coefficient was evaluated; in the high Reynolds number region

Development of the loss coefficient correlation for cross flow between graphite fuel blocks in the core of prismatic very high temperature reactor-PMR200

Energy Technology Data Exchange (ETDEWEB)

Lee, Jeong-Hun, E-mail: huny12@snu.ac.kr; Cho, Hyoung-Kyu, E-mail: chohk@snu.ac.kr; Park, Goon-Cherl, E-mail: parkgc@snu.ac.kr

2016-10-15

Highlights: • Cross flow experimental data are produced with wedge-shaped and parallel gaps. • The results of a CFD analysis and experimental data are in good agreement. • Pressure loss coefficient for the cross gap between fuel blocks in PMR200 is found. • A new correlation of the cross flow loss coefficient for PMR200 is proposed. - Abstract: The core of the very high temperature reactor (VHTR) PMR200 (a prismatic modular reactor rated at 200 MW of thermal power) consists of hexagonal prismatic fuel blocks and reflector blocks made of graphite. If the core bypass flow ratio increases, the coolant channel flow is decreased and can then lower the heat removal efficiency, resulting in a locally increased fuel block temperature. The coolant channels in the fuel blocks are connected to bypass gaps by the cross gap, complicating flow distribution in the VHTR core. Therefore, reliable estimation of the bypass flow is highly important for the design and safety analysis of the VHTR core. Because of the complexity of the core geometry and gap configuration, it is challenging to predict the flow distribution in the VHTR core. To analyze this flow distribution accurately, it is necessary to determine the cross flow phenomena, and the loss coefficient across the cross gap has to be evaluated to determine the flow distribution in the VHTR core when a lumped parameter code or a flow network analysis code that uses the correlation of the loss coefficient is employed. The purpose of this paper is to develop a loss coefficient correlation applicable to the cross gap in the PMR200 core. The cross flow was evaluated experimentally using the difference between the measured inlet and outlet mass flow rates. Next, the applicability of a commercial computational fluid dynamics (CFD) code, CFX 15, was confirmed by comparing the experimental data and CFD analysis results. To understand the cross flow phenomena, the loss coefficient was evaluated; in the high Reynolds number region

Distortions in power spectra of digitized signals - II: Suggested solution

International Nuclear Information System (INIS)

Njau, E.C.

1982-04-01

In Part I of this report we developed analytical expressions which represent exactly the energy density spectra of ''digitization processes'' that are essentially involved in spectral analysis of continuous signals. Besides, we related the spectral energy density of each digitization process to the parameters of the exact spectral energy density of the corresponding signal. On this basis, we briefly discussed the forms of distortions (or false structures) which are present in normally computed power spectra when the corresponding spectra of the digitization processes are not sufficiently decoupled from or nullified in the computed spectra. The biggest worry with regard to these distortions is not only that they may mask the actual information contained in the original signal, but also they may tempt the researcher to establish false characteristics about the signal involved. It is, in this context, that any reasonable method that could be used (even conditionally) to pinpoint false structures in computed power spectra would be both timely and useful. A simple, handy guidance through which some portions of computed energy density spectra which are dominated by the false structures mentioned above, can be located is presented herein. Equations are presented which give the various frequencies at which false peaks may be located in such ''contaminated'' portions of computed energy density spectra. The occurrence of frequency shifts in computed power spectra is also briefly discussed. (author)

Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

Science.gov (United States)

Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

2018-06-01

Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

Structure of products of the condensation of α,β-unsaturated aldehydes with dimedone

International Nuclear Information System (INIS)

Yurchenko, O.I.; Pushkareva, K.S.; Zheldubovskaya, G.A.; Komarov, N.V.; Berkova, G.A.

1987-01-01

α,β-Acetylenic aldehydes and cinnamaldehyde in reaction with dimedone give the corresponding unsaturated bis(dimedonyl)methanes. In the case of acrolein and crotonaldehyde intramolecular cyclization occurs with the participation of hydroxyl of the dimedone fragment and the double bond with the formation of pyran systems. The PMR spectra were determined on Tesla BS-487C (80 MHz) and Tesla BS-467C (60 MHz) spectrometers in chloroform-d, pyridine-d 5 , and trifluoroacetic acid solutions. Internal standards HMDS and methylene chloride

Interactions of glutamine dipeptides with sodium dodecyl sulfate in aqueous solution measured by volume, conductivity, and fluorescence spectra

Energy Technology Data Exchange (ETDEWEB)

Yan Zhenning, E-mail: yanzzn@zzu.edu.cn [Department of Chemistry, Zhengzhou University, Zhengzhou, Henan 450001 (China); Sun Ximeng; Li Weiwei; Li Yu [Department of Chemistry, Zhengzhou University, Zhengzhou, Henan 450001 (China); Wang Jianji [Department of Chemistry, Henan Normal University, Xinxiang, Henan 453007 (China)

2011-10-15

Highlights: > Ion-ion and ion-polar group interactions are dominant interactions. > The SDS addition and temperature increase cause a dehydration effect on dipeptides. > The addition of dipeptide in water decreases the c{sub cmc} of SDS. > Enthalpy-entropy compensation takes place during micellization. > Micelle aggregation number was decreased by addition of glutamine dipeptides. - Abstract: Densities, conductivities, and fluorescence spectra of {l_brace}sodium dodecyl sulfate (SDS) + glutamine dipeptide + water{r_brace} mixtures were measured as a function of temperature. The density data have been utilized to calculate apparent molar volumes, standard partial molar volumes (V{sub 2,{phi}}{sup o}), standard partial molar volumes of transfer from water to aqueous SDS solutions ({Delta}{sub t}V{sup o}), the hydration number, partial molar expansibility (E{sub {phi}}{sup o}), and Hepler's constant of glutamine dipeptides. The critical micellar concentration (c{sub cmc}) and the degree of counterion dissociation of SDS micelles obtained from electrical conductivity data have been estimated at various concentrations of glutamine dipeptide. Thermodynamic parameters of micellization of SDS in aqueous dipeptide solutions have been determined from c{sub cmc} values and an enthalpy-entropy compensation effect was observed for the ternary systems. The pyrene fluorescence spectra were used to study the change of micropolarity produced by the interaction of SDS with glutamine dipeptide, and the aggregation behavior of SDS. The results have been interpreted in terms of solute-solvent interactions and structural changes in the mixed solutions.

Kevlar/PMR-15 polyimide matrix composite for a complex shaped DC-9 drag reduction fairing

Science.gov (United States)

Kawai, R. T.; Mccarthy, R. F.; Willer, M. S.; Hrach, F. J.

1982-01-01

The Aircraft Energy Efficiency (ACEE) Program was established by NASA to improve the fuel efficiency of commercial transport aircraft and thereby to reduce the amount of fuel consumed by the air transportation industry. One of the final items developed by the program is an improved fairing which is the aft closure for the thrust reverser actuators on the JT8D nacelles on DC-9 aircraft. The reduced-drag fairing uses, in the interest of weight savings, an advanced composite construction. The composite material contains Kevlar 49 fibers in a PMR-15 matrix. Attention is given to the aerodynamic configuration, the material system, and aspects of fabrication development.

The nonlinear dirac equation in Bose-Einstein condensates: vortex solutions and spectra in a weak harmonic trap

Science.gov (United States)

Haddad, L. H.; Carr, Lincoln D.

2015-11-01

We analyze the vortex solution space of the (2+1)-dimensional nonlinear Dirac equation for bosons in a honeycomb optical lattice at length scales much larger than the lattice spacing. Dirac point relativistic covariance combined with s-wave scattering for bosons leads to a large number of vortex solutions characterized by different functional forms for the internal spin and overall phase of the order parameter. We present a detailed derivation of these solutions which include skyrmions, half-quantum vortices, Mermin-Ho and Anderson-Toulouse vortices for vortex winding {\\ell }=1. For {\\ell }≥slant 2 we obtain topological as well as non-topological solutions defined by the asymptotic radial dependence. For arbitrary values of ℓ the non-topological solutions include bright ring-vortices which explicitly demonstrate the confining effects of the Dirac operator. We arrive at solutions through an asymptotic Bessel series, algebraic closed-forms, and using standard numerical shooting methods. By including a harmonic potential to simulate a finite trap we compute the discrete spectra associated with radially quantized modes. We demonstrate the continuous spectral mapping between the vortex and free particle limits for all of our solutions.

Peakr: simulating solid-state NMR spectra of proteins

International Nuclear Information System (INIS)

Schneider, Robert; Odronitz, Florian; Hammesfahr, Bjorn; Hellkamp, Marcel; Kollmar, Martin

2013-01-01

When analyzing solid-state nuclear magnetic resonance (NMR) spectra of proteins, assignment of resonances to nuclei and derivation of restraints for 3D structure calculations are challenging and time-consuming processes. Simulated spectra that have been calculated based on, for example, chemical shift predictions and structural models can be of considerable help. Existing solutions are typically limited in the type of experiment they can consider and difficult to adapt to different settings. Here, we present Peakr, a software to simulate solid-state NMR spectra of proteins. It can generate simulated spectra based on numerous common types of internuclear correlations relevant for assignment and structure elucidation, can compare simulated and experimental spectra and produces lists and visualizations useful for analyzing measured spectra. Compared with other solutions, it is fast, versatile and user friendly. (authors)

Theoretical modelling of actinide spectra in solution

International Nuclear Information System (INIS)

Danilo, Cecile

2009-01-01

The framework of this PhD is the interpretation of Nuclear Magnetic Relaxation Dispersion experiments performed on solvated U"4"+, NpO_2"+ and PuO_2"2"+, which all have a f"2 configuration. Unexpectedly the two actinyl ions have a much higher relaxivity than U"4"+,. One possible explanation is that the electronic relaxation rate is faster for Uranium(IV) than for the actinyl ions. We address this problem by exploring the electronic spectrum of the three compounds in gas phase and in solution with a two-step SOCI (Spin-Orbit Configuration-Interaction) method. The influence of electron correlation (treated in the first step) and spin-orbit relaxation effects (considered in the second step) has been discussed thoroughly. Solvent effects have been investigated as well. Another issue that has been questioned is the accuracy of Density Functional Theory for the study of actinide species. This matter has been discussed by comparing its performance to wave-function based correlated methods. The chemical problem chosen was the water exchange in [UO_2"2"+ (H_2O)_5]. We looked at the associative and at the dissociative mechanisms using a model with one additional water in the second hydration sphere. The last part of the thesis dealt with the spectroscopy of coordinated Uranyl(V). Absorption spectrum of Uranyl(V) with various ligands has been recorded. The first sharp absorption bands in the Near-Infrared region were assigned to the Uranium centered 5f-5f transitions, but uncertainties remained for the assignment of transitions observed in the Visible region. We computed the spectra of naked UO_2"+ and [UO_2(CO_3)_3]"5"- to elucidate the spectral changes induced by the carbonate ligands. (author) [fr

Luminescence properties of isomeric and tautomeric lanthanide pyridinedicarboxylates

International Nuclear Information System (INIS)

Puntus, L.N.; Zolin, V.F.; Babushkina, T.A.; Kutuza, I.B.

2004-01-01

The luminescence and PMR spectra of europium salts of six isomers of 2,3-, 2,4-, 2,5-, 2,6-, 3,4-, and 3,5-pyridinedicarboxylic acids (PDA) had been studied. The distribution of the effective charge in the nearest surroundings of the Eu 3+ ion in these salts was evaluated from Stark splittings of electronic transitions. The values of relative integral intensities of electronic transitions 5 D 0 - 7 F J (J=0-4) in the luminescence spectra were reported. Compounds investigated were divided into three subgroups taking into account the details of the structure of the ligands and details of the luminescence spectra. The ligand coordination manners as well as the strength of interaction between lanthanide ion and ligands were confirmed by data of the PMR and IR spectroscopy

Scikit-spectra: Explorative Spectroscopy in Python

Directory of Open Access Journals (Sweden)

Adam Hughes

2015-06-01

Full Text Available Scikit-spectra is an intuitive framework for explorative spectroscopy in Python. Scikit-spectra leverages the Pandas library for powerful data processing to provide datastructures and an API designed for spectroscopy. Utilizing the new IPython Notebook widget system, scikit-spectra is headed towards a GUI when you want it, API when you need it approach to spectral analysis. As an application, analysis is presented of the surface-plasmon resonance shift in a solution of gold nanoparticles induced by proteins binding to the gold’s surface. Please refer to the scikit-spectra website for full documentation and support: http://hugadams.github.io/scikit-spectra/

SAR compliance assessment of PMR 446 and FRS walkie-talkies.

Science.gov (United States)

Vermeeren, Günter; Joseph, Wout; Martens, Luc

2015-10-01

The vast amount of studies on radiofrequency dosimetry deal with exposure due to mobile devices and base station antennas for cellular communication systems. This study investigates compliance of walkie-talkies to exposure guidelines established by the International Commission on Non-Ionizing Radiation Protection and the Federal Communications Committee. The generic walkie-talkie consisted of a helical antenna and a ground plane and was derived by reverse engineering of a commercial walkie-talkie. Measured and simulated values of antenna characteristics and electromagnetic near fields of the generic walkie-talkie were within 2% and 8%, respectively. We also validated normalized electromagnetic near fields of the generic walkie-talkie against a commercial device and observed a very good agreement (deviation based on magnetic near field. Finally, we found that SAR of commercial devices is within current SAR limits for general public exposure for a worst-case duty cycle of 100%, that is, about 3 times and 6 times lower than the limit on the 1 g SAR (1.6 W/kg) and 10 g SAR (2 W/kg), respectively. But, an effective radiated power as specified by the Private Mobile Radio at 446 MHz (PMR 446) radio standard can cause localized SAR exceeding SAR limits for 1 g of tissue. © 2015 Wiley Periodicals, Inc.

Temperature dependent absorption spectra of Br(-), Br2(•-), and Br3(-) in aqueous solutions.

Science.gov (United States)

Lin, Mingzhang; Archirel, Pierre; Van-Oanh, Nguyen Thi; Muroya, Yusa; Fu, Haiying; Yan, Yu; Nagaishi, Ryuji; Kumagai, Yuta; Katsumura, Yosuke; Mostafavi, Mehran

2011-05-05

The absorption spectra of Br(2)(•-) and Br(3)(-) in aqueous solutions are investigated by pulse radiolysis techniques from room temperature to 380 and 350 °C, respectively. Br(2)(•-) can be observed even in supercritical conditions, showing that this species could be used as a probe in pulse radiolysis at high temperature and even under supercritical conditions. The weak temperature effect on the absorption spectra of Br(2)(•-) and Br(3)(-) is because, in these two systems, the transition occurs between two valence states; for example, for Br(2)(-) we have (2)Σ(u) → (2)Σ(g) transition. These valence transitions involve no diffuse final state. However, the absorption band of Br(-) undergoes an important red shift to longer wavelengths. We performed classical dynamics of hydrated Br(-) system at 20 and 300 °C under pressure of 25 MPa. The radial distribution functions (rdf's) show that the strong temperature increase (from 20 to 300 °C) does not change the radius of the solvent first shell. On the other hand, it shifts dramatically (by 1 Å) the second maximum of the Br-O rdf and introduces much disorder. This shows that the first water shell is strongly bound to the anion whatever the temperature. The first two water shells form a cavity of a roughly spherical shape around the anion. By TDDFT method, we calculated the absorption spectra of hydrated Br(-) at two temperatures and we compared the results with the experimental data.

PMR investigation into complexes of lanthanum and lutetium with ethylenediaminediacetic acid

International Nuclear Information System (INIS)

Kostromina, N.A.; Novikova, L.B.

1975-01-01

Proton resonance spectra of ethylendiaminediacetic acid (EDDA) and EDDA mixtures with La and Lu as function of pH of solution was studied. Sequence of EDDA (A 2- ) protonation was established; cations H 3 A + and H 4 A 2+ were found; dissociation constants of above mentioned cations were determined. Formation of H 2 LnA 3+ , HLnA 2+ and LnA + complexes in EDDA-Ln (1:1) system was found. Difference in the bonds mobility of lanthanum and lutetium complexes was determined: lanthanum forms complexes with labile, lutetium with non-labile bonds. Information on complexes structure is collected. Acid dissociation constants of protonated complexes of lanthanum with EDDA were determined

ToF-SIMS images and spectra of biomimetic calcium silicate-based cements after storage in solutions simulating the effects of human biological fluids

Science.gov (United States)

Torrisi, A.; Torrisi, V.; Tuccitto, N.; Gandolfi, M. G.; Prati, C.; Licciardello, A.

2010-01-01

ToF-SIMS images were obtained from a section of a tooth, obturated by means of a new calcium-silicate based cement (wTCF) after storage for 1 month in a saline solutions (DPBS), in order to simulate the body fluid effects on the obturation. Afterwards, ToF-SIMS spectra were obtained from model samples, prepared by using the same cement paste, after storage for 1 month and 8 months in two different saline solutions (DPBS and HBSS). ToF-SIMS spectra were also obtained from fluorine-free cement (wTC) samples after storage in HBSS for 1 month and 8 months and used for comparison. It was found that the composition of both the saline solution and the cement influenced the composition of the surface of disks and that longer is the storage greater are the differences. Segregation phenomena occur both on the cement obturation of the tooth and on the surface of the disks prepared by using the same cement. Indirect evidences of formation of new crystalline phases are supplied.

Cerium(terbium, erbium)chloride-choline chloride aqueous systems

International Nuclear Information System (INIS)

Gajfutdinova, R.K.; Zhuravlev, E.F.; Bikbaeva, G.G.; Domrachev, V.N.; Vanskova, G.I.

1985-01-01

To clarify the effect of rare earth nature on mutual solubility of rare earth salts and amines the solubility of solid phases in the systems, consisting of choline chloride, water and cerium, terbium, erbium chlorides, has been studied. It is established, that solubility isotherms of all the systems, testify to the formation of new solid phases of the composition: Ce(Tb, Er)xCl 3 x2C 5 H 14 ONClx3H 2 O. Individuality of new solid phases is proved by DTA method, the composition is confirmed by chemical analysis and data of PMR spectra, for choline chloride and its complexes with rare earth chlorides of the given composition PMR and IR spectra are studied

Influence of baking on the photoluminescence spectra of In{sub 1-x} Ga{sub x} As{sub y} P{sub 1-y} solid solutions grown on Inp substrates

Energy Technology Data Exchange (ETDEWEB)

Mishurnyi, V.A.; Gorbatchev, A.Y.; Anda, F. De; Nieto N, J. [Instituto de Investigacion en Comunicacion Optica, Universidad Autonoma de San Luis Potosi, Alvaro Obregon 64, 78000 San Luis Potosi (Mexico)

2004-07-01

The influence of thermal treatments on the photoluminescence spectra of In{sub 1-x} Ga{sub x} As{sub y} P{sub 1-y} epitaxial layers of various compositions grown by LPE on In P substrates has been studied. To prevent the epitaxial layers from degradation, due to phosphor evaporation during the baking, their surface was covered by spin-on SiO{sub 2} layers. The photoluminescence spectra did not change for solid solutions whose compositions were near In P and InGaAs. For compositions in the middle of the lattice-matched region, the variations were very noticeable because the appearance of additional peaks in the luminescence spectra. This could be related to the decomposition of those solid solutions whose compositions lie inside a theoretically predicted miscibility gap. (Author)

Fulltext PDF

Indian Academy of Sciences (India)

Administrator

2. Experimental. The melting points were determined on electrical melting point apparatus and are uncorrected. Purity of the compounds was checked by TLC. The com- pounds gave satisfactory elemental analysis. The IR spectra were recorded on a Perkin Elmer FT–IR spectrometer using KBr disc. The PMR spectra were.

The PM&R Journal Implements a Social Media Strategy to Disseminate Research and Track Alternative Metrics in Physical Medicine and Rehabilitation.

Science.gov (United States)

Niehaus, William N; Silver, Julie K; Katz, Matthew S

2017-12-16

Implementation science is an evolving part of translating evidence into clinical practice and public health policy. This report describes how a social media strategy for the journal PM&R using metrics, including alternative metrics, contributes to the dissemination of research and other information in the field of physical medicine and rehabilitation. The primary goal of the strategy was to disseminate information about rehabilitation medicine, including but not limited to new research published in the journal, to health care professionals. Several different types of metrics were studied, including alternative metrics that are increasingly being used to demonstrate impact in academic medicine. A secondary goal was to encourage diversity and inclusion of the physiatric workforce-enhancing the reputations of all physiatrists by highlighting their research, lectures, awards, and other accomplishments with attention to those who may be underrepresented. A third goal was to educate the public so that they are more aware of the field and how to access care. This report describes the early results following initiation of PM&R's coordinated social media strategy. Through a network of social media efforts that are strategically integrated, physiatrists and their associated institutions have an opportunity to advance their research and clinical agendas, support the diverse physiatric workforce, and educate the public about the field to enhance patient awareness and access to care. Copyright © 2018 American Academy of Physical Medicine and Rehabilitation. Published by Elsevier Inc. All rights reserved.

Design spectra development considering short time histories

International Nuclear Information System (INIS)

Weiner, E.O.

1983-01-01

Two separate programs, MODQKE and MDOF, were written to provide a capability of obtaining equipment spectra from design spectra. MODQKE generates or modifies acceleration histories to conform with design spectra pertaining to, say, a foundation. MDOF is a simple linear modal superposition program that solves for equipment support histories using the design spectra conforming histories as input. Equipment spectra, then, are obtained from the support histories using MODQKE. MODQKE was written to modify or provide new histories with special attention paid to short seismic records. A technique from the open literature was borrowed to generate an initial history that approximates a given response spectrum. Further refinement is done with smoothing cycles in which several correction signals are added to the history in a way that produces a least squares fit between actual and prescribed spectra. Provision is made for history shaping, a baseline correction, and final scaling. MODQKE performance has been demonstrated with seven examples having zero to ten percent damping ratios, and 2.5 seconds to 20 seconds durations and a variety of target spectra. The examples show the program is inexpensive to use. MDOF is a simple modal superposition program. It has no eigensolver, and the user supplies mode shapes, frequencies, and participation factors as input. Floor spectra can be generated from design spectra by using a history from MODQKE that conforms to the design spectrum as input to MDOF. Floor motions from MDOF can be fed back to MODQKE without modification to obtain the floor spectra. A simple example is given to show how equipment mass effects can be incorporated into the MDOF solution. Any transient solution capability can be used to replace MDOF. For example, a direct transient approach may be desirable if both the equipment and floor structures are to be included in the model with different damping fractions. (orig./HP)

On two-spectra inverse problems

OpenAIRE

Guliyev, Namig J.

2018-01-01

We consider a two-spectra inverse problem for the one-dimensional Schr\\"{o}dinger equation with boundary conditions containing rational Herglotz--Nevanlinna functions of the eigenvalue parameter and provide a complete solution of this problem.

PMR spectroscopy of Ca(II) complexes of ethylenediamine-N,N,N',N' - tetraacetic acid

International Nuclear Information System (INIS)

Novomesky, P.; Balgavy, P.; Majer, J.

1977-01-01

Proton magnetic resonance spectra for the EDTA complexes of Ca(II) were measured in aqueous solutions as a function of solution pH. It follows from the analysis of chemical shift changes that the nitrogen atoms rather than the carboxylate groups are protonated (as the pH is lowered) in the tetraanion of EDTA. The same conclusion follows for the protonization of the [CaEDTA] 2- complex in the acid pH range where the hydrogen complex [CaH(EDTA)] - is formed. The formation of [Ca(OH)EDTA] 3- was not observed at pH less than 12.6, at [CaEDTA] 2- concentration of 0.5 mol/l. In solutions with a metal-to-ligand molar ratio 1:1.5 two sets of resonance signals appear in the pH range from 12.8 to 6.0, the former for the free ligand and the latter for the stable [CaEDTA] 2- complex. However, from pH 6.0 to 4.35 only one set of broadened signals was observed, which indicates that an exchange process between free ligand, normal [CaEDTA] 2- complex and [CaH(EDTA)] - takes place. (author)

Investigation of behaviour of phosphoric acid and plutonium(4) during extraction by trioctylamine

International Nuclear Information System (INIS)

Baranov, Yu.I.; Malysheva, L.P.; Krivokhatskij, A.S.; Savoskina, G.P.; Smirnova, E.A.

1980-01-01

Chemical studies of the H 3 PO 4 -TOA-diluent system are carried out in order to investigate the behaviour of plutonium(4) in this system. Isotherms of H 3 PO 4 extraction for different TOA concentrations in benzene are presented. The effect of diluents on the extraction of H 3 PO 4 by trioctylamine is studied. IR and PMR spectra of H 3 PO 4 -TOA-CCl 4 solutions are studied. H 3 PO 4 is believed to form with TOA the following compounds: (TOAH) 3 PO 4 , (TOAH) 2 HPO 4 and [(TOAH) 2 HPO 4 ] 3 xH 3 PO 4

Influence of the pH value of a colloidal gold solution on the absorption spectra of an LSPR-assisted sensor

International Nuclear Information System (INIS)

Zhu, Jin; Li, Wenbin; Zhu, Mao; Zhang, Wei; Niu, Wencheng; Liu, Guohua

2014-01-01

The localized surface plasmon resonances (LSPRs) of gold particles assembled on a crystal plate are a powerful tool for biological sensors. Here, we prepare gold colloids in different pH solutions. We monitor the effects of the particle radius and particle coverage on the absorption spectra of AT-cut (r-face dihedral angle of about 3°) crystal plates supporting gold nanoparticles. The surface morphologies were monitored on silicon dioxide substrates using ultraviolet and visible (UV-vis) spectroscopy, and atomic force microscopy (AFM). The results showed that the gold particle coverage decreases with increasing pH value of the gold colloid solution. This phenomenon demonstrates that self-assembled gold surfaces were formed via the electrostatic adsorption of gold particles on the positively charged, ionized amino groups on the crystal plates in the acidic solution. The spectrum of gold nanoparticles with different coverage degree on the crystal plates showed that the LSPR properties are highly dependent on pH

Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution

DEFF Research Database (Denmark)

Jalkanen, Karl J.; Nieminen, R. M.; Bohr, Jakob

2000-01-01

The Raman and Raman optical activity (ROA) spectra of amino acids and small peptides in aqueous solution have been simulated by density functional theory and restricted Hartree/Fock methods. The treatment of the aqueous environment in treated in two ways. The water molecules in the first hydratio...

Modal spectrum analysis of piping systems under water-hammer loading: Spectra examination

International Nuclear Information System (INIS)

Meder, G.; Grams, J.

1983-01-01

In the last few years the dynamic calculation with spectra of piping systems under fluid-hammer has been developed. In comparison with the time-history solution method the spectra method has important advantages because it can calculate a bounded solution. In this bounded solution, the inevitable uncertainties of the time-dependent forces and the uncertainties in the modeling of the piping system are taken into account. The spectra also give valuable information about the frequency content of the time-dependent forces, which is important too for correct time-step selection when using the time-history-method. Using the spectra method, the dynamic calculation is divided into stages. First and most essential is the calculation of the spectra. Secondly, a form of superposition is used for combining the results from each eigenmode analysis. In this paper the first stage, calculation of the spectra due to fluid hammer loading, will be examined. An approximate method for load calculation is shown, whereby the results from a change of fluid-dynamic parameters can be quickly determined without making a full numerical analysis. When changes are made in fluiddynamic parameters, the normal result is a change of shift in the frequency content of the spectra. However, for changes in certain parameters, only the force amplitudes are changed. Both types of changes will be discussed. (orig./RW)

Bench mark spectra for high-energy neutron dosimetry

International Nuclear Information System (INIS)

Dierckx, R.

1986-01-01

To monitor radiation damage experiments, activation detectors are commonly used. The precision of the results obtained by the multiple foil analysis is largely increased by the intercalibration in bench-mark spectra. This technique is already used in dosimetry measurements for fission reactors. To produce neutron spectra similar to fusion reactor and high-energy high-intensity neutron sources (d-Li or spallation), accelerators can be used. Some possible solutions as p-Be and d-D 2 O neutron sources, useful as bench-mark spectra are described. (author)

Raman spectra studies of dipeptides

International Nuclear Information System (INIS)

Blanchard, Simone.

1977-10-01

This work deals with the homogenous and heterogeneous dipeptides derived from alanine and glycine, in the solid state or in aqueous solutions, in the zwitterions or chlorhydrates form. The Raman spectra comparative study of these various forms of hydrogenated or deuterated compounds allows to specify some of the attributions which are necessary in the conformational study of the like tripeptides. These compounds contain only one peptidic group; therefore there is no possibility of intramolecular hydrogen bond which caracterise vibrations of non bonded peptidic groups and end groups. Infrared spectra of solid dipeptides will be presented and discussed in the near future [fr

Synthesis of 8-phenyl-10H-pyrido[1,2-α]indole salts from 2,3,3-trimethyl-3H-indole chlorides with cinnamaldehyde

International Nuclear Information System (INIS)

Shachkus, A.A.; Degutis, Yu.A.

1987-01-01

Reaction of 2,3,3-trimethyl-3H-indole chloride with cinnamic and 4-dimethylaminocinnamic aldehydes led to salts of 8-phenyl and 8-(4-dimethylaminophenyl)-10,10-dimethyl-10H-pyrido[1,2-α]indole. PMR spectra were recorded on a Tesla BS-487C (80 MHz) instrument (internal standard HMDS) and IR spectra on a UR-20 spectrometer (KBr pellets)

Automated element identification for EDS spectra evaluation using quantification and integrated spectra simulation approaches

International Nuclear Information System (INIS)

Eggert, F

2010-01-01

This work describes first real automated solution for qualitative evaluation of EDS spectra in X-ray microanalysis. It uses a combination of integrated standardless quantitative evaluation, computation of analytical errors to a final uncertainty, and parts of recently developed simulation approaches. Multiple spectra reconstruction assessments and peak searches of the residual spectrum are powerful enough to solve the qualitative analytical question automatically for totally unknown specimens. The integrated quantitative assessment is useful to improve the confidence of the qualitative analysis. Therefore, the qualitative element analysis becomes a part of integrated quantitative spectrum evaluation, where the quantitative results are used to iteratively refine element decisions, spectrum deconvolution, and simulation steps.

Synthesis and infrared spectra of alkaline earth metal carbonates ...

Indian Academy of Sciences (India)

Unknown

Abstract. The metal carbonate, MCO3 (M = Ca, Sr and Ba), was synthesized by a novel method of reacting aqueous solution of each of Ca2+, Sr2+ and Ba2+ salts with urea at high temperature, ~ 80°C. The reaction products were characterized through elemental analysis and infrared spectra. The infrared spectra of the.

Synthesis and infrared spectra of alkaline earth metal carbonates

Indian Academy of Sciences (India)

The metal carbonate, MCO3 (M = Ca, Sr and Ba), was synthesized by a novel method of reacting aqueous solution of each of Ca2+, Sr2+ and Ba2+ salts with urea at high temperature, ∼ 80°C. The reaction products were characterized through elemental analysis and infrared spectra. The infrared spectra of the products are ...

Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring

Science.gov (United States)

2016-03-31

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9675 Absorption- Edge -Modulated Transmission Spectra for Water Contaminant...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption- Edge -Modulated Transmission Spectra for Water Contaminant Monitoring...contaminants, within a volume of sampled solution, requires sufficient sensitivity. The present study examines the sensitivity of absorption- edge

Generation of synthetic time histories compatible with multiple-damping design response spectra

International Nuclear Information System (INIS)

Lilhanand, K.; Tseng, W.S.

1987-01-01

Seismic design of nuclear power plants as currently practiced requires time history analyses be performed to generate floor response spectra for seismic qualification of piping, equipment, and components. Since design response spectra are normally prescribed in the form of smooth spectra, the generation of synthetic time histories whose response spectra closely match the ''target'' design spectra of multiple damping values, is often required for the seismic time history analysis purpose. Various methods of generation of synthetic time histories compatible with target response spectra have been proposed in the literature. Since the mathematical problem of determining a time history from a given set of response spectral values is not unique, an exact solution is not possible, and all the proposed methods resort to some forms of approximate solutions. In this paper, a new iteration scheme, is described which effectively removes the difficulties encountered by the existing methods. This new iteration scheme can not only improve the accuracy of spectrum matching for a single-damping target spectrum, but also automate the spectrum matching for multiple-damping target spectra. The applicability and limitations as well as the method adopted to improve the numerical stability of this new iteration scheme are presented. The effectiveness of this new iteration scheme is illustrated by two example applications

Determination of crystal oscillatory spectra by internal friction data spectroscopic analysis

International Nuclear Information System (INIS)

Zaykin, Yu.A.

1998-01-01

Technique for relaxation spectra determination on the basis of internal friction averaging over relaxation frequencies is developed. It is shown that mathematically the problem is reduced to solution of the first type Fredholm integral equation. Impurity oscillatory spectra in alpha-iron, molybdenum and Fe-Cr-Ni alloy are obtained. (author)

Electronic and vibrational circular dichroism spectra of (R)-(-)-apomorphine

Energy Technology Data Exchange (ETDEWEB)

Abbate, Sergio, E-mail: abbate@med.unibs.it [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Longhi, Giovanna; Lebon, France [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Tommasini, Matteo [Dipartimento di Chimica, Materiali e Ingegneria Chimica ' G. Natta' , Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy); Consorzio Interuniversitario per la Scienza e Tecnologia dei Materiali (INSTM), Unita di Ricerca del Politecnico di Milano (Dip. CMIC), Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

2012-09-11

Highlights: Black-Right-Pointing-Pointer ECD and VCD Spectra of (R)-(-)-apomorphine measured in various solvents. Black-Right-Pointing-Pointer DFT calculations allow to study the protonation state and conformations. Black-Right-Pointing-Pointer Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

{sup 31}P-MR spectroscopy of the brain in patients with anorexia nervosa: characteristic differences in the spectra between patients and healthy control subjects; {sup 31}P-MRS des Hirns bei Anorexia nervosa: charakteristische Unterschiede in den Spektren von Patienten und gesunden Vergleichspersonen

Energy Technology Data Exchange (ETDEWEB)

Rzanny, R.; Reichenbach, J.R.; Mentzel, H.J.; Pfleiderer, S.O.R.; Kaiser, W.A. [Inst. fuer Diagnostische und Interventionelle Radiologie, Klinikum der Friedrich-Schiller-Univ. Jena (Germany); Freesmeyer, D.; Klemm, S.; Gerhard, U.J.; Blanz, B. [Klinik fuer Kinder- und Jugendpsychiatrie, Klinikum der Friedrich-Schiller-Univ. Jena (Germany)

2003-01-01

Purpose: To investigate whether {sup 31}P-MR spectroscopy can detect reduced concentrations of high-energy phosphates, like PCr and NTP, caused by decreased metabolic activity in the brain of patients with anorexia nervosa (AN) and, furthermore, whether any impairment of the cerebral membrane metabolism can be derived from the spectra. Material and Methods: 10 female patients, age range 12 - 20 years and mean BMI (body mass index) of 14.8 {+-} 1.6 kg/m{sup 2}, with clinically diagnosed AN (ICD-10, F50.0) and 10 healthy control subjects, age range 12 - 21 years and mean BMI 19.0 {+-} 2.1 kg/m{sup 2}, without nutritional disturbances: were investigated. {sup 31}P-MR spectroscopy was performed with a 1.5 T MRI unit using single volume selection in the frontal/prefrontal region of brain. Relative metabolic concentrations were quantified by normalizing the peak areas of the metabolites with the total area of the complete phosphorous spectrum, P{sub tot}, as well as with the peak area of β-NTP. Results: Significant differences between the two groups were observed for the metabolic ratios PDE/P{sub tot}, PDE/β-NTP and {alpha}-NTP/P{sub tot} which were lower in the patient group except for {alpha}-NTP/P{sub tot}. These ratios also revealed a statistically significant correlation with the BMI (r{sub PDE/Ptot} = 0.747, r{sub PDE/β-NTP} = 0.57, r{sub {alpha}}{sub -NTP/Ptot} = -0.56; p {<=} 0.1). Reduced relative concentrations of PCr/P{sub tot}, β-NTP/P{sub tot} or Pi/P{sub tot} were not encountered. Conclusion: The lowered PDE/P{sub tot} ratio for patients with AN and its correlation with BMI suggests that decreased BMI induces compositional changes of the phospholipids in the brain, which decrease the fraction of mobile phospholipids. (orig.) [German] Problemstellung: Das Ziel dieser Studie war es zu untersuchen, ob mit Hilfe der {sup 31}P-MR-Spektroskopie ({sup 31}P-MRS) im Gehirn von Patienten mit Anorexia nervosa (AN) verringerte Konzentrationen an

Dielectric spectra of proteins in conducting media

International Nuclear Information System (INIS)

Ruderman, G.; Xammar Oro, J.R. de

1990-10-01

Dielectric measurements of serum albumin and myoglobin in solutions of varying conductivities were performed. The results presented confirm that also for protein solutions, the Maxwell predictions of a threshold frequency in conducting materials holds. The threshold frequency of a serum albumin solution was experimentally determined. Attention should be recalled that, if the dielectric spectra of proteins solutions want to be measured, three distinct frequency regions are to be observed: a low frequency region, where the sample behaves like a conductor; an intermediate region centered around the threshold frequency, where the free charges partially screen the fixed ones; and a high frequency region where the sample behaves like a good dielectric. (author). 8 refs, 5 figs

The influence of magnetic field geometry on magnetars X-ray spectra

International Nuclear Information System (INIS)

Viganò, D; Pons, J A; Miralles, J A; Parkins, N; Zane, S; Turolla, R

2012-01-01

Nowadays, the analysis of the X-ray spectra of magnetically powered neutron stars or magnetars is one of the most valuable tools to gain insight into the physical processes occurring in their interiors and magnetospheres. In particular, the magnetospheric plasma leaves a strong imprint on the observed X-ray spectrum by means of Compton up-scattering of the thermal radiation coming from the star surface. Motivated by the increased quality of the observational data, much theoretical work has been devoted to develop Monte Carlo (MC) codes that incorporate the effects of resonant Compton scattering (RCS) in the modeling of radiative transfer of photons through the magnetosphere. The two key ingredients in this simulations are the kinetic plasma properties and the magnetic field (MF) configuration. The MF geometry is expected to be complex, but up to now only mathematically simple solutions (self-similar solutions) have been employed. In this work, we discuss the effects of new, more realistic, MF geometries on synthetic spectra. We use new force-free solutions [14] in a previously developed MC code [9] to assess the influence of MF geometry on the emerging spectra. Our main result is that the shape of the final spectrum is mostly sensitive to uncertain parameters of the magnetospheric plasma, but the MF geometry plays an important role on the angle-dependence of the spectra.

Electronic and vibrational circular dichroism spectra of (R)-(−)-apomorphine

International Nuclear Information System (INIS)

Abbate, Sergio; Longhi, Giovanna; Lebon, France; Tommasini, Matteo

2012-01-01

Highlights: ► ECD and VCD Spectra of (R)-(−)-apomorphine measured in various solvents. ► DFT calculations allow to study the protonation state and conformations. ► Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

Lattice vibration spectra. 16

International Nuclear Information System (INIS)

Lutz, H.D.; Willich, P.

1977-01-01

The FIR absorption spectra of pyrite type compounds RuS 2 , RuSsub(2-x)Sesub(x), RuSe 2 , RuTe 2 , OsS 2 , OsSe 2 , and PtP 2 as well as loellingite type phosphides FeP 2 , RuP 2 , and OsP 2 are reported. For RuS 2 , RuSe 2 , RuTe 2 , OsS 2 , and PtP 2 all of the five infrared allowed modes (k = 0) are observed. As a first result of a numerical normal coordinate treatment vibration forms of pyrite structure are communicated. The spectra show that lattice forces of corresponding sulfides, tellurides, and phosphides are about the same strength, but increase strongly by substitution of iron by ruthenium and especially of ruthenium by osmium. The lattice constants of the RuSsub(2-x)Sesub(x) solid solution obey Vegard's rule. (author)

Vibrational spectra of solid solution series with ordered perovskite structure

NARCIS (Netherlands)

Blasse, G.

I.R. and Raman spectra are reported for the following three systems: Ba2CaMo1−xTexO6, Ba2−xSrxMgWO6 and Ba2Ca1−xMgxWO6. In the first series the internal vibrations of the M6+O6 octahedra do not influence each other. The intensity of ν1 (MoO6) is five times that of ν1 (TeO6). In the second system

Hydration of amino acids: FTIR spectra and molecular dynamics studies.

Science.gov (United States)

Panuszko, Aneta; Adamczak, Beata; Czub, Jacek; Gojło, Emilia; Stangret, Janusz

2015-11-01

The hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results, molecular dynamics simulations of amino acids were performed. The structural-energetic characteristic of these solute-affected water molecules shows that, on average, water affected by amino acids forms stronger and shorter H-bonds than those in pure water. Differences in the influence of amino acids on water structure have been noticed. The effect of the hydrophobic side chain of an amino acid on the solvent interactions seems to be enhanced because of the specific cooperative coupling of water strong H-bond chain, connecting the carboxyl and amino groups, with the clathrate-like H-bond network surrounding the hydrocarbon side chain. The parameter derived from the spectral data, which corresponds to the contributions of the population of weak hydrogen bonds of water molecules which have been substituted by the stronger ones in the hydration sphere of amino acids, correlated well with the amino acid hydrophobicity indexes.

Radical pair formation in γ-irradiated 2-methyltetrahydrofuran rigid solutions of polynitrobenzenes

International Nuclear Information System (INIS)

Konishi, S.; Hoshino, M.; Imamura, M.

1981-01-01

The γ-irradiated MTHF (2-methyltetrahydrofuran) rigid solutions of mDNB (m-dinitrobenzene) and sTNB (s-trinitrobenzene) showed at 77 K ESR spectra characteristic of triplet species in addition to the spectra of doublet species, whereas no triplet ESR spectra were observed for the mononitrobenzene and o- and p-di-nitrobenzene solutions. The distances of the unpaired spins evaluated from the observed fine structure constants by using a point-dipole approximation are 4.3 and 4.6 A for the mDNB solution and 3.9 and 4.7 A for the sTNB solution. The detection of only the solute anion radicals by the optical absorption spectra of the irradiated solutions and the difference of the rate of formation for the triplet species and the solute anion strongly suggest that the triplet species are ascribed to the solute anion-solvent radical pairs. Such radical pairs are most likely to be formed through the migration of a MTHF cation radical, i.e., so-called hole migration, to a specific site between the two nitro groups on the meta positions of a solute anion followed by the production of a stable solvent radical, which is paired with the solute anion

Uranyl complexes of glutathione

Energy Technology Data Exchange (ETDEWEB)

Marzotto, A [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi

1977-01-01

Dioxouranium(VI) complexes of the tripeptide glutathione having different molar ratios were prepared and studied by IR, PMR, electronic absorption and circular dichroism spectra. The results indicate that coordination occurs at the carboxylato groups, acting as monodentate ligands, whereas no significant interaction with the amino and sulfhydrylic groups takes place.

Coupled electron and atomic kinetics through the solution of the Boltzmann equation for generating time-dependent X-ray spectra

International Nuclear Information System (INIS)

Sherrill, M.E.; Abdallah, J. Jr.; Csanak, G.; Kilcrease, D.P.; Dodd, E.S.; Fukuda, Y.; Akahane, Y.; Aoyama, M.; Inoue, N.; Ueda, H.; Yamakawa, K.; Faenov, A.Ya.; Magunov, A.I.; Pikuz, T.A.; Skobelev, I.Yu.

2006-01-01

In this work, we present a model that solves self-consistently the electron and atomic kinetics to characterize highly non-equilibrium plasmas, in particular for those systems where both the electron distribution function is far from Maxwellian and the evolution of the ion level populations are dominated by time-dependent atomic kinetics. In this model, level populations are obtained from a detailed collisional-radiative model where collision rates are computed from a time varying electron distribution function obtained from the solution of the zero-dimensional Boltzmann equation. The Boltzmann collision term includes the effects of electron-electron collisions, electron collisional ionization, excitation and de-excitation. An application for He α spectra from a short pulse laser irradiated argon cluster target will be shown to illustrate the results of our model

Coupled electron and atomic kinetics through the solution of the Boltzmann equation for generating time-dependent X-ray spectra

Energy Technology Data Exchange (ETDEWEB)

Sherrill, M.E. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States)]. E-mail: manolo@t4.lanl.gov; Abdallah, J. Jr. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States); Csanak, G. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States); Kilcrease, D.P. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States); Dodd, E.S. [Los Alamos National Laboratory, X-1, Los Alamos, NM 87545 (United States); Fukuda, Y. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Akahane, Y. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Aoyama, M. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Inoue, N. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Ueda, H. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Yamakawa, K. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Faenov, A.Ya. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation); Magunov, A.I. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation); Pikuz, T.A. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation); Skobelev, I.Yu. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation)

2006-05-15

In this work, we present a model that solves self-consistently the electron and atomic kinetics to characterize highly non-equilibrium plasmas, in particular for those systems where both the electron distribution function is far from Maxwellian and the evolution of the ion level populations are dominated by time-dependent atomic kinetics. In this model, level populations are obtained from a detailed collisional-radiative model where collision rates are computed from a time varying electron distribution function obtained from the solution of the zero-dimensional Boltzmann equation. The Boltzmann collision term includes the effects of electron-electron collisions, electron collisional ionization, excitation and de-excitation. An application for He{sub {alpha}} spectra from a short pulse laser irradiated argon cluster target will be shown to illustrate the results of our model.

Dante-unfolding code for energy spectra evaluation

International Nuclear Information System (INIS)

Petilli, M.

1979-01-01

The code DANTE, using the last square method in unfolding for dosimetry purpose, solves the neutron spectra evaluation problem starting by activity measurements. The code DANTE introduced for the first time the correlation between available data by mean of flux and activity variance-covariance matrices and the error propagation. In the present report the solution method is detailed described

Determination of the low energy spectra in the superstring theory

International Nuclear Information System (INIS)

Rausch de Traubenberg, M.

1990-01-01

There is one solution to the superstring theory in 10 dimensions (SO(32) ou E8xE8) but in a 4-dimensions space, there are plenty of solutions, so a classification is necessary. The author has used a formulation named fermionic, where the solution is easy to build and he has developed a program in terms of formal calculation (REDUCE). In a first time, this program verifies the constraints induced by the modular invariance and then reproduces the low energy spectra

Characterization of ESIPT reactions with instant spectra of fluorescence and complexation processes

International Nuclear Information System (INIS)

Tomin, Vladimir I.; Ushakou, Dzmitryi V.

2016-01-01

Proton transfer processes and especially excited-state intramolecular proton transfer (ESIPT) are of interest not only in physical studies but in a wide range of biological and chemical researches, since they play an important role in different fundamental reactions. Moreover, occurrence of ESIPT very often causes two-bands emission spectra corresponding to the normal and photoproduct (tautomer) forms of molecular structure. It allows carrying out unique measurement of microcharacteristics in chemical and biological researches by using substances with ESIPT as molecular probes, because its dual emission is very sensitive to parameters of microenvironment. Dual fluorescence signal is very convenient for two wavelength ratiometric measurements as they are more sensitive to variations of sample characteristics. Recently new approach for revealing type of excited state reaction which is based on analysis of dynamic changes of relative intensities in instant spectra of fluorescence ESIPT solutes was suggested and tested for neat solutions. Now we generalize this method on solutions in which ESIPT solute may participate also in creating fluorescent complexes. We demonstrate that relative intensities of instant spectra of fluorescence registered with high time resolution allow to get valuable information referring to type of excited state reaction in which dye may undergo complexation reactions with ions in solvent. In addition we show how it is possible in such case to determine characteristics of complexation as, for example, stability constant and efficiency of complexation.

Analytical solution to the coupled evolution of multidimensional NMR data

International Nuclear Information System (INIS)

Mueller, Geoffrey A.

2009-01-01

A substantial time savings in the collection of multidimensional NMR data can be achieved by coupling the evolution of nuclei in the indirect dimensions. In order to save time, the sampling of the indirect dimensions is inherently incomplete. Therefore, many algorithms and samplings schemes have been developed aimed at separating the coevolved frequencies into analyzable data with limited artifacts. This paper extends the use of circulant matrices to describe coupled evolution with convolutions. By understanding the data in terms of convolutions, there is an exact solution to the inversion problem of extracting the orthogonal vectors from the coupled dimensions. Previously, this inversion problem has been solved using peak coordinates extracted from spectra. In contrast, the method described here uses spectra directly. This solution suggests a simple sampling scheme of collecting N orthogonal spectra, and N + 1 projections at specific projection angles, however, the theory developed can be extended generally to arbitrary projection angles. The circulant matrix methodology is demonstrated for simulated and real data. Further, an algorithm for separating overlapped signals in the detected dimension is presented. The algorithm involves the forward calculation of the coupled spectra from the orthogonal spectra, followed by back calculation of the orthogonal spectra from the coupled spectra, thus permitting rigorous cross-validation. This algorithm is shown to be robust in that erroneous solutions give rise to large artifacts

Calculation of quantum-mechanical system energy spectra using path integrals

International Nuclear Information System (INIS)

Evseev, A.M.; Dmitriev, V.P.

1977-01-01

A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O

Bypass Flow and Hot Spot Analysis for PMR200 Block-Core Design with Core Restraint Mechanism

International Nuclear Information System (INIS)

Lim, Hong Sik; Kim, Min Hwan

2009-01-01

The accurate prediction of local hot spot during normal operation is important to ensure core thermal margin in a very high temperature gas-cooled reactor because of production of its high temperature output. The active cooling of the reactor core determining local hot spot is strongly affected by core bypass flows through the inter-column gaps between graphite blocks and the cross gaps between two stacked fuel blocks. The bypass gap sizes vary during core life cycle by the thermal expansion at the elevated temperature and the shrinkage/swelling by fast neutron irradiation. This study is to investigate the impacts of the variation of bypass gaps during core life cycle as well as core restraint mechanism on the amount of bypass flow and thus maximum fuel temperature. The core thermo fluid analysis is performed using the GAMMA+ code for the PMR200 block-core design. For the analysis not only are some modeling features, developed for solid conduction and bypass flow, are implemented into the GAMMA+ code but also non-uniform bypass gap distribution taken from a tool calculating the thermal expansion and the shrinkage/swell of graphite during core life cycle under the design options with and without core restraint mechanism is used

The absorption spectra of Pu(VI), -(V) and -(IV) produced electrochemically in carbonate-bicarbonate media

International Nuclear Information System (INIS)

Wester, D.W.; Sullivan, J.C.

1983-01-01

Absorption spectra in carbonate and bicarbonate media have been measured for various oxidation states of plutonium. The oxidation state of plutonium was adjusted electrochemically (Pu(VI)-V), Esub(f)=+0.11 V vs. SCE) to avoid contamination by redox reagents. In carbonate medium the spectra of Pu(VI) and Pu(V) showed marked differences from the spectra of the same oxidation state in acidic solutions. In bicarbonate the spectra of Pu(VI) and Pu(IV) also differed from the corresponding spectra in acidic media. Reduction to Pu(III) resulted in a precipitate in both carbonate and bicarbonate media. (author)

Beta spectra. II-Positron spectra

International Nuclear Information System (INIS)

Grau, A.; Garcia-Torano, E.

1981-01-01

Using the Fermi theory of beta decay, the beta spectra for 30 positron emitters have been computed, introducing a correction factor for unique forbidden transitions. The spectra are ploted vs. energy, once normalised, and tabulated with the related Fermi functions. The average and median energies are calculated. (author)

Fluorescence of Bacteria, Pollens, and Naturally Occurring Airborne Particles: Excitation/Emission Spectra

Science.gov (United States)

2009-02-01

35 Figure 29. EEM spectra of kaolin particles, dry...Warrington, PA. Glass beads were obtained from Peirce Chemical Co., Rockford, IL. Kaolin particles were obtained from Particle Information Services...solution concentration of 1 mg/ml. The samples were vortexed and pipetted vigorously to disperse aggregates. Stock bacteria solutions were diluted to a

BETA SPECTRA. I. Negatrons spectra

International Nuclear Information System (INIS)

Grau Malonda, A.; Garcia-Torano, E.

1978-01-01

Using the Fermi theory of beta decay, the beta spectra for 62 negatrons emitters have been computed introducing a correction factor for unique forbidden transitions. These spectra are plotted vs. energy, once normal i sed, and tabulated with the related Fermi functions. The average and median energies are calculated. (Author)

JADSPE, Multi-Channel Gamma Spectra Unfolding Program

International Nuclear Information System (INIS)

Rikovska, J.; Stejskalova, E.

2005-01-01

1 - Description of program or function: JADSPE is a package of eight programs to process multi-channel gamma-ray spectra. The programs can be used to: - locate automatically spectral peaks and calculate their positions, areas, and full widths at half maximum (FWHM); - plot the spectra on a CALCOMP plotter, TEKTRONIX terminal or a line printer; - add or subtract several spectra with the possibility of adjusting either their start and end channels or the maxima of the chosen corresponding peaks. The JADSPE package comprises the following programs: - SPECTF: automatic location of peaks and calculation of their positions, areas and FWHMS. The standard deviations of peak parameters are also determined, and each evaluated region is plotted on the line printer. - SPECT1: The areas and FWHMs are calculated for peaks whose positions are known beforehand. The standard deviations of calculated parameters are also determined, and each evaluated region is plotted on the line printer. - PLOCHA: The peak net area is calculated by summing the channel contents in specified regions and by subtracting a linear background. - GRAPH: Spectrum plotting on the line printer. - PLTNEW: Spectrum plotting on CALCOMP plotter or on TEKTRONIX terminal. - SUMDIF: The channel contents of several gamma-ray spectra are added or subtracted. - SSPFP: The channel contents of several gamma-ray spectra are added with adjustment of the maxima of specified peaks. - SOUCET: The channel contents of several gamma-ray spectra are added with the adjustment of start and end channels of the spectra. 2 - Method of solution: Non-linear least-square fit. 3 - Restrictions on the complexity of the problem: The full energy peaks are approximated by a symmetrical Gaussian function and the underlying background is approximated by a first-order polynomial. A fixed spectrum length of 4096 channels is assumed. Maxima of: - number of peaks in one multiplet: 9; - number of peaks identified by the automatic search procedure

X-ray absorption spectra and emission spectra of plasmas

International Nuclear Information System (INIS)

Peng Yonglun; Yang Li; Wang Minsheng; Li Jiaming

2002-01-01

The author reports a theoretical method to calculate the resolved absorption spectra and emission spectra (optically thin) of hot dense plasmas. Due to its fully relativistic treatment incorporated with the quantum defect theory, it calculates the absorption spectra and emission spectra for single element or multi-element plasmas with little computational efforts. The calculated absorption spectra of LTE gold plasmas agree well with the experimental ones. It also calculates the optical thin emission spectra of LTE gold plasmas, which is helpful to diagnose the plasmas of relevant ICF plasmas. It can also provide the relevant parameters such as population density of various ionic stages, precise radiative properties for ICF studies

Exciton spectra of mixed LiH1-xDx crystals

International Nuclear Information System (INIS)

Plekhanov, V.G.

1989-01-01

The results of low-tempertaure experimental investigation of exciton spectra of pure surface of mixed crystals LiH 1-x d x forming the continuous series of a solved solution are presented. The long-wave reflection spectra is formed, as in pure crystals, by excitons of a large radius. The developed structure of spectra of exciton luminiscence consisting mainly of LO-lines, testifies to the intraband Frelich mechanism of free exciton scattering by LO-phonos, playing the considerable role in renormalization of the exciton Rydberg and the energy of interband transitions. Increase of the concentration of deuterium in mixed crystals causes a short-wave shift in the reflection spectrum and luminescence and continuous decrease of LO-phonon energy together with the increase of Rydberg exciton

Gold and Silver Extraction from Leach Solutions

OpenAIRE

Bagdaulet K. Kenzhaliyev; Renata R. Iskhakova; Zamzagul D. Dosymbaeva; Esen N. Sulejmenov

2014-01-01

There has been carried out an investigation on the extraction of gold and silver from thiosulfate solutions: standard test and technological solutions of chemical and electrochemical leaching. The influence of related metals on the process of extracting gold from solution was studied. There has been conducted a comparative study of the IR spectra of solutions after the sorption of gold, silver and related metals.

Gold and Silver Extraction from Leach Solutions

Directory of Open Access Journals (Sweden)

Bagdaulet K. Kenzhaliyev

2014-03-01

Full Text Available There has been carried out an investigation on the extraction of gold and silver from thiosulfate solutions: standard test and technological solutions of chemical and electrochemical leaching. The influence of related metals on the process of extracting gold from solution was studied. There has been conducted a comparative study of the IR spectra of solutions after the sorption of gold, silver and related metals.

StarNet: An application of deep learning in the analysis of stellar spectra

Science.gov (United States)

Kielty, Collin; Bialek, Spencer; Fabbro, Sebastien; Venn, Kim; O'Briain, Teaghan; Jahandar, Farbod; Monty, Stephanie

2018-06-01

In an era when spectroscopic surveys are capable of collecting spectra for hundreds of thousands of stars, fast and efficient analysis methods are required to maximize scientific impact. These surveys provide a homogeneous database of stellar spectra that are ideal for machine learning applications. In this poster, we present StarNet: a convolutional neural network model applied to the analysis of both SDSS-III APOGEE DR13 and synthetic stellar spectra. When trained on synthetic spectra alone, the calculated stellar parameters (temperature, surface gravity, and metallicity) are of excellent precision and accuracy for both APOGEE data and synthetic data, over a wide range of signal-to-noise ratios. While StarNet was developed using the APOGEE observed spectra and corresponding ASSeT synthetic grid, we suggest that this technique is applicable to other spectral resolutions, spectral surveys, and wavelength regimes. As a demonstration of this, we present a StarNet model trained on lower resolution, R=6000, IR synthetic spectra, describing the spectra delivered by Gemini/NIFS and the forthcoming Gemini/GIRMOS instrument (PI Sivanandam, UToronto). Preliminary results suggest that the stellar parameters determined from this low resolution StarNet model are comparable in precision to the high-resolution APOGEE results. The success of StarNet at lower resolution can be attributed to (1) a large training set of synthetic spectra (N ~200,000) with a priori stellar labels, and (2) the use of the entire spectrum in the solution rather than a few weighted windows, which are common methods in other spectral analysis tools (e.g. FERRE or The Cannon). Remaining challenges in our StarNet applications include rectification, continuum normalization, and wavelength coverage. Solutions to these problems could be used to guide decisions made in the development of future spectrographs, spectroscopic surveys, and data reduction pipelines, such as for the future MSE.

Spectroscopic Characterization of HAN-Based Liquid Gun Propellants and Nitrate Salt Solutions

Science.gov (United States)

1989-01-15

spectra were recorded of bubbles of a concentrated aqueous nitrate solution, mineral oil, and an aqueous surfactant solution. Polymethacrylic acid ...FTIR spectra of droplets of a concentrated aqueous nitrate salt based solution (LGP1845), of solid particles cf polymethacrylic acid packing IO, 3... polymethacrylic acid low density packing foam cut to a 3x4 mnn rectangle was levitated with a low acoustic power. The sample was easily I positioned in the

Qualitative analysis of the rare earth element by simulation of inductively coupled plasma emission spectra

International Nuclear Information System (INIS)

Hashimoto, M.S.; Tobishima, Taeko; Kamitake, Seigo; Yasuda, Kazuo.

1985-01-01

The emission lines for qualitative analysis of rare earth elements by a simulation technique of ICP spectra were proposed. The spectra were simulated by employing a Gaussian (or a Lorentzian at high concentrations) profile. The simulated spectra corresponded quite well with the observed ones. The emission lines were selected so that the interference was as small as possible. The present qualitative analysis is based on a pattern recognition method where observed intensity ratios of the emission lines in each element are compared with those of a single analyte element. The qualitative analysis was performed for twelve standard solutions containing a single rare earth element and for eight standard solutions containing an element other than rare earth elements. The selection of the emission lines and the algorithm of the present qualitative analysis were justified. (author)

The structure of BPS spectra

Science.gov (United States)

Longhi, Pietro

In this thesis we develop and apply novel techniques for analyzing BPS spectra of supersymmetric quantum field theories of class S. By a combination of wall-crossing, spectral networks and quiver methods we explore the BPS spectra of higher rank four-dimensional N = 2 super Yang-Mills, uncovering surprising new phenomena. Focusing on the SU(3) case, we prove the existence of wild BPS spectra in field theory, featuring BPS states of higher spin whose degeneracies grow exponentially with the energy. The occurrence of wild BPS states is surprising because it appears to be in tension with physical expectations on the behavior of the entropy as a function of the energy scale. The solution to this puzzle comes from realizing that the size of wild BPS states grows rapidly with their mass, and carefully analyzing the volume-dependence of the entropy of BPS states. We also find some interesting structures underlying wild BPS spectra, such as a Regge-like relation between the maximal spin of a BPS multiplet and the square of its mass, and the existence of a universal asymptotic distribution of spin-j irreps within a multiplet of given charge. We also extend the spectral networks construction by introducing a refinement in the topological classification of 2d-4d BPS states, and identifying their spin with a topological invariant known as the "writhe of soliton paths". A careful analysis of the 2d-4d wall-crossing behavior of this refined data reveals that it is described by motivic Kontsevich-Soibelman transformations, controlled by the Protected Spin Character, a protected deformation of the BPS index encoding the spin of BPS states. Our construction opens the way for the systematic study of refined BPS spectra in class S theories. We apply it to several examples, including ones featuring wild BPS spectra, where we find an interesting relation between spectral networks and certain functional equations. For class S theories of A 1 type, we derive an alternative technique for

Comparative Modelling of the Spectra of Cool Giants

Science.gov (United States)

Lebzelter, T.; Heiter, U.; Abia, C.; Eriksson, K.; Ireland, M.; Neilson, H.; Nowotny, W; Maldonado, J; Merle, T.; Peterson, R.;

The covariance matrix of neutron spectra used in the REAL 84 exercise

International Nuclear Information System (INIS)

Matzke, M.

1986-08-01

Covariance matrices of continuous functions are discussed. It is pointed out that the number of non-vanishing eigenvalues corresponds to the number of random variables (parameters) involved in the construction of the continuous functions. The covariance matrices used in the REAL 84 international intercomparison of unfolding methods of neutron spectra are investigated. It is shown that a small rank of these covariance matrices leads to a restriction of the possible solution spectra. (orig.) [de

Exact analytical solutions of continuity equation for electron beams precipitating in Coulomb collisions

Energy Technology Data Exchange (ETDEWEB)

Dobranskis, R. R.; Zharkova, V. V., E-mail: valentina.zharkova@northumbria.ac.uk [Department of Mathematics and Information Sciences, University of Northumbria, Newcastle upon Tyne NE1 2XP (United Kingdom)

2014-06-10

The original continuity equation (CE) used for the interpretation of the power law energy spectra of beam electrons in flares was written and solved for an electron beam flux while ignoring an additional free term with an electron density. In order to remedy this omission, the original CE for electron flux, considering beam's energy losses in Coulomb collisions, was first differentiated by the two independent variables: depth and energy leading to partial differential equation for an electron beam density instead of flux with the additional free term. The analytical solution of this partial differential continuity equation (PDCE) is obtained by using the method of characteristics. This solution is further used to derive analytical expressions for mean electron spectra for Coulomb collisions and to carry out numeric calculations of hard X-ray (HXR) photon spectra for beams with different parameters. The solutions revealed a significant departure of electron densities at lower energies from the original results derived from the CE for the flux obtained for Coulomb collisions. This departure is caused by the additional exponential term that appeared in the updated solutions for electron differential density leading to its faster decrease at lower energies (below 100 keV) with every precipitation depth similar to the results obtained with numerical Fokker-Planck solutions. The effects of these updated solutions for electron densities on mean electron spectra and HXR photon spectra are also discussed.

Vacuum ultraviolet (VUV) absorption spectra of chromatin and its components

International Nuclear Information System (INIS)

Dodonova, N.Y.; Kiseleva, M.N.; Petrov, M.Y.; Tsyganenko, N.M.; Bubyakina, V.V.; Chikhirzhina, G.I.

1984-01-01

The electron absorption spectra of thin films of chromatin and chromatin components in the ultraviolet region (140-280 nm) were investigated. The absorption coefficients μ(lambda) of chromatin, nucleosomes with and without histone H1, total histones (TH), and DNA were compared. The spectra of nucleosomes differ from the sum-spectrum of DNA plus TH. The chromatin and nucleosome spectra are not similar in the spectral region of 190-160 nm. The lack of additivity of absorption coefficients at different wavelengths may be explained by different conformational changes of DNA, TH in nucleosomes and chromatin during the process of drying aqueous solutions for the preparation of thin films. The μ(lambda) values are useful for an estimate of the DNA and TH absorption in chromatin and nucleosomes in discussing UV and VUV irradiation damages. (Auth.)

Boson spectra and correlations for thermal locally equilibrium systems

International Nuclear Information System (INIS)

Sinyukov, Y.M.

1999-01-01

The single- and multi-particle inclusive spectra for strongly inhomogeneous thermal boson systems are studied using the method of statistical operator. The thermal Wick's theorem is generalized and the analytical solution of the problem for a boost-invariant expanding boson gas is found. The results demonstrate the effects of inhomogeneity for such a system: the spectra and correlations for particles with wavelengths larger than the system's homogeneity lengths change essentially as compared with the results based on the local Bose-Einstein thermal distributions. The effects noticeably grow for overpopulated media, where the chemical potential associated with violation of chemical equilibrium is large enough. (author)

GRETEL, Ge(Li) Gamma Spectra Unfolding

International Nuclear Information System (INIS)

1975-01-01

1 - Nature of physical problem solved: The program performs the quantitative analysis of gamma-ray spectra obtained by Ge(Li) detectors, using special libraries which are prepared for each particular problem. 2 - Method of solution: The computer routines which detect and evaluate peak areas perform the following operations: - local smoothing of the spectrum; - first derivative of the smoothed spectrum, - peak location according to the change of sign of the first derivative; - computation of the net area of each peak found

2,6-di-tert-butylphenylvinyl ether: effect of the unshared oxygen electron pair on the /sup 13/C-/sup 13/C spin-spin interaction constant

Energy Technology Data Exchange (ETDEWEB)

Krivdin, L.B.; Shcherbakov, V.V.; Glukhikh, N.G.; Sigalov, V.M.; Kalabin, G.A.

1987-07-10

Vinyl ethers were prepared by the well-known Favorskii-Shostakovskii method. The purity of the compounds was controlled by GLC and by the PMR and /sup 13/C NMR spectra. The proximity of sp/sup 7/-hybridized unshared pair of oxygen atoms result in a secondary, positive contribution in the constant of spin-spin interaction between neighboring carbon nuclei in the aromatic ring.

Dissolution of lignin in green urea aqueous solution

Science.gov (United States)

Wang, Jingyu; Li, Ying; Qiu, Xueqing; Liu, Di; Yang, Dongjie; Liu, Weifeng; Qian, Yong

2017-12-01

The dissolution problem is the main obstacle for the value-added modification and depolymerization of industrial lignin. Here, a green urea aqueous solution for complete dissolution of various lignin is presented and the dissolution mechanism is analyzed by AFM, DLS and NMR. The results show that the molecular interaction of lignin decreases from 32.3 mN/m in pure water to 11.3 mN/m in urea aqueous solution. The immobility of 1H NMR spectra and the shift of 17O NMR spectra of urea in different lignin/urea solutions indicate that the oxygen of carbonyl in urea and the hydrogen of hydroxyl in lignin form new hydrogen bonds and break the original hydrogen bonds among lignin molecules. The shift of 1H NMR spectra of lignin and the decrease of interactions in model compound polystyrene indicate that urea also breaks the π-π interactions between aromatic rings of lignin. Lignin dissolved in urea aqueous has good antioxidant activity and it can scavenge at least 63% free radicals in 16 min.

Mortality among California highway workers.

Science.gov (United States)

Maizlish, N; Beaumont, J; Singleton, J

1988-01-01

Standardized proportional mortality ratios (PMR) were computed for a population of highway workers. Hazards of highway maintenance work include exposure to solvents, herbicides, asphalt and welding fumes, diesel and auto exhaust, asbestos, abrasive dusts, hazardous material spills, and moving motor vehicles. Underlying cause of death was obtained for 1,570 workers who separated from the California Department of Transportation between 1970 and 1983, and who died in California between 1970 and 1983 (inclusive). Among 1,260 white males, the major findings were statistically significant excesses of cancers of digestive organs (PMR = 128), skin (PMR = 218), lymphopoietic cancer (PMR = 157), benign neoplasms (PMR = 343), motor vehicle accidents (PMR = 141), and suicide (PMR = 154). Black males (N = 66) experienced nonsignificant excesses of cancer of the digestive organs (PMR = 191) and arteriosclerotic heart disease (PMR = 143). Among 168 white females, deaths from lung cancer (PMR = 189) and suicide (PMR = 215) were elevated. White male retirees, a subgroup with 5 or more years of service, experienced excess mortality due to cancers of the colon (PMR = 245), skin (PMR = 738), brain (PMR = 556), and lymphosarcomas and reticulosarcomas (PMR = 514). Deaths from external causes (PMR = 135) and cirrhosis of the liver (PMR = 229) were elevated among white males with a last job in landscape maintenance. White males whose last job was highway maintenance experienced a deficit in mortality from circulatory diseases (PMR = 83) and excess mortality from emphysema (PMR = 250) and motor vehicle accidents (PMR = 196). Further epidemiologic and industrial hygiene studies are needed to confirm the apparent excess mortality and to quantify occupational and nonoccupational exposures. However, reduction of recognized hazards among highway maintenance workers is a prudent precautionary measure.

Acid-base equilibrium in aqueous solutions of 1,3-dimethylbarbituric acid as studied by 13C NMR spectroscopy

Science.gov (United States)

Gryff-Keller, A.; Kraska-Dziadecka, A.

2011-12-01

13C NMR spectra of 1,3-dimethylbarbituric acid in aqueous solutions of various acidities and for various solute concentrations have been recorded and interpreted. The spectra recorded at pH = 2 and below contain the signals of the neutral solute molecule exclusively, while the ones recorded at pH = 7 and above only the signals of the appropriate anion, which has been confirmed by theoretical GIAO-DFT calculations. The signals in the spectra recorded for solutions of pH pH variation have been observed for the parent barbituric acid.

Detection limits for nanoparticles in solution with classical turbidity spectra

Science.gov (United States)

Le Blevennec, G.

2013-09-01

Detection of nanoparticles in solution is required to manage safety and environmental problems. Spectral transmission turbidity method has now been known for a long time. It is derived from the Mie Theory and can be applied to any number of spheres, randomly distributed and separated by large distance compared to wavelength. Here, we describe a method for determination of size, distribution and concentration of nanoparticles in solution using UV-Vis transmission measurements. The method combines Mie and Beer Lambert computation integrated in a best fit approximation. In a first step, a validation of the approach is completed on silver nanoparticles solution. Verification of results is realized with Transmission Electronic Microscopy measurements for size distribution and an Inductively Coupled Plasma Mass Spectrometry for concentration. In view of the good agreement obtained, a second step of work focuses on how to manage the concentration to be the most accurate on the size distribution. Those efficient conditions are determined by simple computation. As we are dealing with nanoparticles, one of the key points is to know what the size limits reachable are with that kind of approach based on classical electromagnetism. In taking into account the transmission spectrometer accuracy limit we determine for several types of materials, metals, dielectrics, semiconductors the particle size limit detectable by such a turbidity method. These surprising results are situated at the quantum physics frontier.

Speciation of Pu(4) complexes with weak ligands from visible spectra

International Nuclear Information System (INIS)

Berg, J.M.; Veirs, D.K.

2001-01-01

Stoichiometries of early actinide metal ion complexes in solution equilibrium can sometimes be determined by modelling the dependence of a species-sensitive measurement on ligand concentration. Weak ligands present the additional problem that these measurements cannot be made in the simplifying limiting case of low ligand concentration relative to the background electrolyte. At high ligand concentrations, constant ionic strength no longer implies constant activity coefficients. Additional parameters must be included in the equilibrium model to account for the variation of activity coefficients with ligand concentration as well as with overall ionic strength. We present the formalism of such a model based on SIT theory and its implementation for simultaneous fitting of spectra over a wide range of ionic strengths. As a test case, we analyse a subset of the spectra we have collected on complexation of Pu(IV) by nitrate in aqueous acid solutions. (authors)

Electronic spectra and structures of some biologically important xanthines

Science.gov (United States)

Shukla, M. K.; Mishra, P. C.

1994-08-01

Electronic absorption and fluorescence spectra of aqueous solutions of xanthine, caffeine, theophylline and theobromine have been studied at different pH. The observed spectra have been interpreted in terms of neutral and ionic forms of the molecules with the help of molecular orbital calculations. At neutral and acidic pH, the spectra can be assigned to the corresponding most stable neutral forms, with the exception that the fluorescence of xanthine at acidic pH appears to originate from the lowest singlet excited state of a cation of the molecule. At alkaline pH, xanthine and theophylline exist mainly as their monoanions. In xanthine and theophylline at alkaline pH, fluorescence originates from the lowest singlet excited state of the corresponding anion. However, in caffeine and theobromine, even at alkaline pH, fluorescence belongs to the neutral species. On the whole, the properties of xanthine are quite different from those of the methyl xanthines.

Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1Ag ↔ A1B1u absorption and fluorescence spectra of perylene

International Nuclear Information System (INIS)

Wang, Chen-Wen; Zhu, Chaoyuan; Lin, Sheng-Hsien; Yang, Ling; Yu, Jian-Guo

2014-01-01

Damped harmonic oscillators are utilized to calculate Franck-Condon factors within displaced harmonic oscillator approximation. This is practically done by scaling unperturbed Hessian matrix that represents local modes of force constants for molecule in gaseous phase, and then by diagonalizing perturbed Hessian matrix it results in direct modification of Huang–Rhys factors which represent normal modes of solute molecule perturbed by solvent environment. Scaling parameters are empirically introduced for simulating absorption and fluorescence spectra of an isolated solute molecule in solution. The present method is especially useful for simulating vibronic spectra of polycyclic aromatic hydrocarbon molecules in which hydrogen atom vibrations in solution can be scaled equally, namely the same scaling factor being applied to all hydrogen atoms in polycyclic aromatic hydrocarbons. The present method is demonstrated in simulating solvent enhanced X 1 A g ↔ A 1 B 1u absorption and fluorescence spectra of perylene (medium-sized polycyclic aromatic hydrocarbon) in benzene solution. It is found that one of six active normal modes v 10 is actually responsible to the solvent enhancement of spectra observed in experiment. Simulations from all functionals (TD) B3LYP, (TD) B3LYP35, (TD) B3LYP50, and (TD) B3LYP100 draw the same conclusion. Hence, the present method is able to adequately reproduce experimental absorption and fluorescence spectra in both gas and solution phases

Evaluation of methods used for the direct generation of response spectra

International Nuclear Information System (INIS)

Mayers, R.L.; Muraki, T.; Jones, L.R.; Donikian, R.

1983-01-01

The paper presents an alternate methodology by which seismic in-structure response spectra may be generated directly from either ground or floor excitation spectra. The method is based upon stochastic concepts and utilizes the modal superposition solution. The philosophy of the method is based upon the notion that the evaluation of 'peak' response in uncertain excitation environments is only meaningful in a probabilistic sense. This interpretation of response spectra facilitates the generation of in-structure spectra for any non-exceedance probability (NEP). The method is validated by comparisons with a set of deterministic time-history analyses with three example models: an eleven-story building model, a containment structure stick model, and a floor mounted control panel, subjected to ten input spectrum compatible acceleration time-histories. A significant finding resulting from these examples is that the time-history method portrayed substantial variation in the resulting in-structure spectra, and therefore is unreliable for the generation of spectra. It is shown that the average of the time-history generated spectra can be estimated by the direct generation procedure, and reliable spectra may be generated for 85 NEP levels. The methodology presented herein is shown to be valid for both primary and secondary systems. Also included in the paper, is a review of the stochastic methods proposed by Singh and Der Kiureghian et. al., and the Fourier transform method proposed by Scanlan et al. (orig./HP)

Ancestral genes can control the ability of horizontally acquired loci to confer new traits.

Directory of Open Access Journals (Sweden)

H Deborah Chen

2011-07-01

Full Text Available Horizontally acquired genes typically function as autonomous units conferring new abilities when introduced into different species. However, we reasoned that proteins preexisting in an organism might constrain the functionality of a horizontally acquired gene product if it operates on an ancestral pathway. Here, we determine how the horizontally acquired pmrD gene product activates the ancestral PmrA/PmrB two-component system in Salmonella enterica but not in the closely related bacterium Escherichia coli. The Salmonella PmrD protein binds to the phosphorylated PmrA protein (PmrA-P, protecting it from dephosphorylation by the PmrB protein. This results in transcription of PmrA-dependent genes, including those conferring polymyxin B resistance. We now report that the E. coli PmrD protein can activate the PmrA/PmrB system in Salmonella even though it cannot do it in E. coli, suggesting that these two species differ in an additional component controlling PmrA-P levels. We establish that the E. coli PmrB displays higher phosphatase activity towards PmrA-P than the Salmonella PmrB, and we identified a PmrB subdomain responsible for this property. Replacement of the E. coli pmrB gene with the Salmonella homolog was sufficient to render E. coli resistant to polymyxin B under PmrD-inducing conditions. Our findings provide a singular example whereby quantitative differences in the biochemical activities of orthologous ancestral proteins dictate the ability of a horizontally acquired gene product to confer species-specific traits. And they suggest that horizontally acquired genes can potentiate selection at ancestral loci.

Correcting attenuated total reflection-fourier transform infrared spectra for water vapor and carbon dioxide

DEFF Research Database (Denmark)

Bruun, Susanne Wrang; Kohler, Achim; Adt, Isabelle

2006-01-01

an absorption band from either water vapor or CO(2). From two calibration data sets, gas model spectra were estimated in each of the four spectral regions, and these model spectra were applied for correction of gas absorptions in two independent test sets (spectra of aqueous solutions and a yeast biofilm (C...... of the growing yeast biofilm, the gas correction revealed otherwise hidden variations of relevance for modeling the growth dynamics. As the presented method improved the interpretation of the principle component analysis (PCA) models, it has proven to be a valuable tool for filtering atmospheric variation in ATR...

Multi-damping earthquake design spectra-compatible motion histories

International Nuclear Information System (INIS)

Choi, Dong-Ho; Lee, Sang-Hoon

2003-01-01

Two iterative methods of developing time histories compatible with multi-damping spectra are presented. The common method of forcing agreement among design and calculated spectral values at several frequencies and multiple damping values may give poor, even meaningless results. The two simple iterative techniques presented here use acceleration impulse functions for 'correcting' the time histories. In the first method the correction is calculated separately for each frequency and damping value and the maximum corresponding coefficient is used to correct the time history for the iteration. In the second method the solution is further improved by introducing a scale factor at each iteration. The effectiveness of the proposed techniques is illustrated by a comparison of a set of six multi-damping design spectra with spectral responses of a time history

The VA and VCD spectra of various isotopomers of L-alanine in aqueous solution

DEFF Research Database (Denmark)

Abdali, Salim; Jalkanen, Karl J.; Bohr, Henrik

2002-01-01

Density functional theory (DFT) at the Becke 3LYP level has been used to calculate the vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra of various deuterated species Of L-alanine. The effect of replacing the methine hydrogen, CH1, the methyl group, CH3, and both...

Compendium on neutron spectra in criticality accident dosimetry

International Nuclear Information System (INIS)

Ing, H.

1978-01-01

Graphical and tabulated neutron spectra are presented: from selected critical assemblies; from critical solutions; of fission neutrons through shielding; of H 2 O-moderated fission neutrons through shielding; of D 2 O-moderated fission neutrons through shielding; of fission neutrons reflected from various materials; from the D(T, 4 He)n reaction (''14 MeV'' neutrons) through shielding and of ''14 MeV'' neutrons reflected from various materials

The pulse radiolysis of aqueous solutions of simple RCN compounds

International Nuclear Information System (INIS)

Draganic, I.G.; Draganic, Z.D.; Markovic, V.M.

1976-01-01

Fast kinetic spectrophotometry was used to study the absorption spectra of short-living intermediates produced by reactions of RCN molecules with H, esub(aq) - and OH. The spectra were obtained on the microsecond time scale after an electron pulse from a Febetron 707 accelerator in aqueous solutions of the following compounds: hydrocyanic acid, acetonitrile, propionitrile, malononitrile and succinonitrile. It has been found that all intermediates absorb in the U.V. range (lamba 9 dm 3 mol -1 s -1 . In the presence of an efficient scavenger for hydroxyl radicals, the same transient spectra were registered in acid and neutral solutions suggesting that the protonations of esub(aq) - adducts of these RCN molecules were complete within a submicrosecond time interval. (author)

The blue complexes of U in aqueous solutions

International Nuclear Information System (INIS)

Musikas, C.

1976-01-01

Mixed-valence uranium complexes were synthesized. Hydrolysis of hexavalent U leads to anionic species soluble in aqueous solutions when the UO 2 ++ ions are neutralized by tetraalkylammonium hydroxides. These complexes are polynuclear and the size and interatomic distances found for the polyanions are those of macromolecules. By hydrazine of these complexes, solutions were obtained and their absorption spectra studied. The spectra of U(VI) and U(V) ions are observed, together with new bands attributable to a charge transfer. It may be concluded that the blue complexes of uranium are type II composite-valence complexes for which the delocalization coefficient α can be calculated [fr

Simulation of Prompt gamma-rays spectra: Calibration for water tables pollutants determination

International Nuclear Information System (INIS)

Khelifi, R.; Idiri, Z.; Amokrane, A.; Bode, P.

2006-01-01

Full text of publication follows: A PGNAA facility using Am-Be source has been developed with the aim of analyzing the major composition of various elements in aqueous sample. A program of simulation for gamma rays spectra was developed to estimate the detection limits of pollutants. The background line under photo-peaks of interest was simulated by using experimental data. The reliability of the program is checked on real condition with solutions contained various salt concentration. Comparison between experimental and simulated spectra was found in good agreement. (authors)

Simulation of prompt gamma rays spectra: calibration for pollutants determination in voluminous samples

International Nuclear Information System (INIS)

Khelifi, R.; Idiri, Z.; Amokrane, A.; Bode, P.

2006-01-01

A PGNAA facility using Am-Be source has been developed with the aim of analyzing the major composition of various elements in aqueous samples. A program of simulation for gamma rays spectra was developed to estimate the detection limits of pollutants. The background line under photo peaks of interest was simulated using experimental data. The reliability of the program was checked under real conditions with solutions containing various salt concentrations. Experimental and simulated spectra were found to be in good agreement. (author)

Determination of the optical absorption spectra of thin layers from their photoacoustic spectra

Science.gov (United States)

Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery

2018-05-01

This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.

Mouth rinsing improves cycling endurance performance during Ramadan fasting in a hot humid environment.

Science.gov (United States)

Che Muhamed, Ahmad Munir; Mohamed, Nazirah Gulam; Ismail, Norjana; Aziz, Abdul Rashid; Singh, Rabindarjeet

2014-04-01

This study examined the effect of mouth rinsing during endurance cycling in a hot humid environment (32 °C and 75% relative humidity) on athletes in the Ramadan fasted state. Nine trained adolescent male cyclists completed 3 trials that consisted of a carbohydrate mouth-rinse (CMR), a placebo mouth-rinse (PMR), and a no-rinse (NOR) trial during the last 2 weeks of Ramadan. Each trial consisted of a preloading cycle at 65% peak rate of oxygen consumption for 30 min followed by a 10-km time trial (TT10 km) under hot humid condition. During the CMR and PMR trials, each cyclist rinsed his mouth with 25 mL of the solution for 5 s before expectorating the solution pre-exercise, after 5, 15, and 25 min of the preloading cycle, and 15 s prior to the start of TT10 km. Time to complete the TT10 km was significantly faster in the CMR and PMR trials compared with the NOR trial (12.9 ± 1.7 and 12.6 ± 1.7 vs. 16.8 ± 1.6 min, respectively; p benefits compared with a no-rinse condition on TT10 km performance in acute Ramadan fasted subjects during endurance cycling in a heat stress environment.

Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

Science.gov (United States)

Moustafa, H.; Shalaby, Samia H.; El-sawy, K. M.; Hilal, Rifaat

2002-07-01

Quantitative and comparative investigation of the electronic absorption spectra of theophylline, caffeine and their derivatives is reported. The spectra of theophylline, caffeine and theobromine were compared to establish the predominant tautomeric species in solution. This comparison, analysis of solvent effects and assignments of the observed transitions via MO computations indicate the exits of only one tautomeric species in solution that is the N7 form. A low-lying triplet state was identified which corresponds to a HOMO-LUMO transition. This relatively long-lived T 1 state is always less polar than the ground state and may very well underlie the photochemical reactivity of alkyl xanthines. Substituents of different electron donating or withdrawing strengths and solvent effects are investigated and analyzed. The present analysis is facilitated via computer deconvolution of the observed spectra and MO computation.

Quantum noise spectra for periodically driven cavity optomechanics

Science.gov (United States)

Aranas, E. B.; Akram, M. Javed; Malz, Daniel; Monteiro, T. S.

2017-12-01

A growing number of experimental setups in cavity optomechanics exploit periodically driven fields. However, such setups are not amenable to analysis by using simple, yet powerful, closed-form expressions of linearized optomechanics, which have provided so much of our present understanding of experimental optomechanics. In the present paper, we formulate a method to calculate quantum noise spectra in modulated optomechanical systems, which we analyze, compare, and discuss with two other recently proposed solutions: we term these (i) frequency-shifted operators, (ii) Floquet [Phys. Rev. A 94, 023803 (2016), 10.1103/PhysRevA.94.023803], and (iii) iterative analysis [New J. Phys. 18, 113021 (2016), 10.1088/1367-2630/18/11/113021]. We prove that (i) and (ii) yield equivalent noise spectra and find that (iii) is an analytical approximation to (i) for weak modulations. We calculate the noise spectra of a doubly modulated system describing experiments of levitated particles in hybrid electro-optical traps. We show excellent agreement with Langevin stochastic simulations in the thermal regime and predict squeezing in the quantum regime. Finally, we reveal how otherwise-inaccessible spectral components of a modulated system can be measured in heterodyne detection through an appropriate choice of modulation frequencies.

Blind Source Separation For Ion Mobility Spectra

International Nuclear Information System (INIS)

Marco, S.; Pomareda, V.; Pardo, A.; Kessler, M.; Goebel, J.; Mueller, G.

2009-01-01

Miniaturization is a powerful trend for smart chemical instrumentation in a diversity of applications. It is know that miniaturization in IMS leads to a degradation of the system characteristics. For the present work, we are interested in signal processing solutions to mitigate limitations introduced by limited drift tube length that basically involve a loss of chemical selectivity. While blind source separation techniques (BSS) are popular in other domains, their application for smart chemical instrumentation is limited. However, in some conditions, basically linearity, BSS may fully recover the concentration time evolution and the pure spectra with few underlying hypothesis. This is extremely helpful in conditions where non-expected chemical interferents may appear, or unwanted perturbations may pollute the spectra. SIMPLISMA has been advocated by Harrington et al. in several papers. However, more modern methods of BSS for bilinear decomposition with the restriction of positiveness have appeared in the last decade. In order to explore and compare the performances of those methods a series of experiments were performed.

Fluorescence spectra of Rhodamine 6G for high fluence excitation laser radiation

CERN Document Server

Hung, J; Olaizola, A M

2003-01-01

Fluorescence spectral changes of Rhodamine 6G in ethanol and glycerol solutions and deposited as a film on a silica surface have been studied using a wide range of pumping field fluence at 532 nm at room temperature. Blue shift of the fluorescence spectra and fluorescence quenching of the dye molecule in solution are observed at high excitation fluence values. Such effects are not reported for the film sample. The effects are interpreted as the result of population redistribution in the solute-solvent molecular system induced by the high fluence field and the fluence dependence of the radiationless decay mechanism.

X-ray spectroscopy results for the pristine nanosilver solution and solution after undergoing the specific usage scenario

Data.gov (United States)

U.S. Environmental Protection Agency — The results demonstrate the Ag 3d5/2-3/2 spectrum of the pristine AgNPs. Furthermore, the XAS spectra from the analysis of the nanosilver solution (ASAP-AGX-32)...

Proton magnetic resonance spectra of metal ammine complexes, 8

International Nuclear Information System (INIS)

Taura, Toshiaki; Sakaguchi, Ushio; Yoneda, Hayami

1976-01-01

The rates of amine hydrogen isotopic exchange in the [Co(O) 2 (N) 4 ] + complex ions, where (O) 2 represents carbonate, oxalate, or malonate ions, and (N) 4 , tetraamine, bis(ethylenediamine), or bis(trimethylenediamine), were measured in D 2 O at 35 0 C by the PMR technique. It was found that: (1) the rates for trans (to oxygen) amines are faster than those for cis amines; (2) the rates, especially for trans amines, in the carbonato complexes are slower than those in the oxalato and malonato analogs, and (3) the difference between the rates for cis and trans amines is smaller in the bis(diamine) complexes than in the tetraammine complexes. These results are discussed in terms of the influence of the chelate geometry in the complex on the exchange reaction. (auth.)

Superstrings fermionic solutions

International Nuclear Information System (INIS)

Rausch de Traubenberg, M.

1990-06-01

The solutions proposed by the superstring theory are classified and compared. In order to obtain some of the equivalences, the demonstration is based on the coincidence of the excitation spectrum and the quantum numbers from different states. The fermionic representation of the heterotical strings is discussed. The conformal invariance and the supersymmetric results extended to two dimensions are investigated. Concerning the fermionic strings, the formalism and a phenomenological solution involving three families of quarks, chiral leptons and leptons from the E 6 gauge group are presented. The equivalence between real and complex fermions is discussed. The similarity between some of the solutions of the Wess-Zumino-Witten model and the orbifolds is considered. The formal calculation program developed for reproducing the theory's low energy spectra, in the fermionic string formalism is given [fr

An X-ray absorption spectroelectrochemical cell for radioactive solutions

International Nuclear Information System (INIS)

Rettig, D.; Herrmann, S.; Mitschke, F.; Vonau, W.; Brendler, V.; Geipel, G.; Reich, T.; Bernhard, G.

2002-01-01

A spectroelectrochemical cell was designed and constructed for measurement of X-ray absorption spectra under electrochemical control of the redox potential of actinide-containing solutions. A first inactive test demonstrated the feasibility of an Ag anode as a non-gassing auxiliary electrode in chloride solutions. (orig.)

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

DEFF Research Database (Denmark)

Martínez-Fernández, L.; Fahleson, Tobias; Norman, Patrick

2017-01-01

The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time-depe...

Directional effects in transitional resonance spectra and group constants

International Nuclear Information System (INIS)

Hill, R.N.; Oh, K.O.; Rhodes, J.D.

1989-01-01

Analytical exploratory investigations indicate that transition effects such as streaming cause a considerable spatial variation in the neutron spectra across resonances; streaming leads to opposite effects in the forward and backward directions. The neglect of this coupled spatial/angular variations of the transitory resonance spectra is an approximation that is common to all current group constant generation methodologies. This paper presents a description of the spatial/angular coupling of the neutron flux across isolated resonances. It appears to be necessary to differentiate between forward-and backward-directed neutron flux components or even to consider components in narrower angular cones. The effects are illustrated for an isolated actinide resonance in a simplified fast reactor blanket problem. The resonance spectra of the directional flux components φ + and φ - , and even more so the 90-deg cone components, are shown to deviate significantly from the infinite medium approximation, and the differences increase with penetration. The charges in φ + lead to a decreasing scattering group constant that enhances neutron transmission; the changes in φ - lead to an increasing group constant inhibiting backward scattering. Therefore, the changes in the forward-and backward-directed spectra both lead to increased neutron transmission. Conversely, the flux (φ = φ + +φ - ) is shown to agree closely with the infinite medium approximation both in the analytical formulas and in the numerical solution. The directional effect cancel in the summation. The forward-and backward-directed flux components are used as weighting spectra to illustrate the group constant changes for a single resonance

Emission spectra of dimethoxybenzenes by controlled electron impact

International Nuclear Information System (INIS)

Ogawa, Teiichiro; Imasaka, Totaro; Toyoda, Minoru; Tsuji, Masaharu; Ishibashi, Nobuhiko

1975-01-01

The emission spectra of o-, m-, and p-dimethoxybenzenes under controlled electron impact excitation (200 eV) were measured in the 220 - 450 nm region at very low pressures. The photoemissions of the excited parent species and such fragment species as H, CH, CO, and CO + were observed and assigned. The relative intensities of the photoemissions of the parent species were compared with those of the fluorescence spectra (photoexcitation) in an n-hexane solution. The excited parent species, H, and CH were concluded to be produced in one-electron processes; however, the CO + species were assumed to be produced in both one- and two-electron processes, and the relative contributions are evaluated. It was concluded that the rate of the predissociation of o-dimethoxybenzene was faster than those of the other two isomers, and the observed characteristics of o-dimethoxybenzene had something to do with this faster rate. (auth.)

An allele of an ancestral transcription factor dependent on a horizontally acquired gene product.

Science.gov (United States)

Chen, H Deborah; Jewett, Mollie W; Groisman, Eduardo A

2012-01-01

Changes in gene regulatory circuits often give rise to phenotypic differences among closely related organisms. In bacteria, these changes can result from alterations in the ancestral genome and/or be brought about by genes acquired by horizontal transfer. Here, we identify an allele of the ancestral transcription factor PmrA that requires the horizontally acquired pmrD gene product to promote gene expression. We determined that a single amino acid difference between the PmrA proteins from the human adapted Salmonella enterica serovar Paratyphi B and the broad host range S. enterica serovar Typhimurium rendered transcription of PmrA-activated genes dependent on the PmrD protein in the former but not the latter serovar. Bacteria harboring the serovar Typhimurium allele exhibited polymyxin B resistance under PmrA- or under PmrA- and PmrD-inducing conditions. By contrast, isogenic strains with the serovar Paratyphi B allele displayed PmrA-regulated polymyxin B resistance only when experiencing activating conditions for both PmrA and PmrD. We establish that the two PmrA orthologs display quantitative differences in several biochemical properties. Strains harboring the serovar Paratyphi B allele showed enhanced biofilm formation, a property that might promote serovar Paratyphi B's chronic infection of the gallbladder. Our findings illustrate how subtle differences in ancestral genes can impact the ability of horizontally acquired genes to confer new properties.

Raman Spectra and Intermolecular Hydrogen Bonds of Quinoline in Solutions

International Nuclear Information System (INIS)

Tukhvatullin, F.H.; Jumabayev, A.; Hushvaktov, H.; Absanov, A.; Hudoyberdiev, B.

2012-01-01

The half-widths of the 1014- and 1033-cm -1 bands of the Raman spectrum of quinoline at its dilution in neutral solvents (benzene, CCl 4 ) are narrowed by 1.3-1.5 times at high dilutions. This effect is associated with the increased time of the vibrational relaxation. For the 520-cm -1 band in pure liquid quinoline, the parallel polarized component at 20 o C is asymmetric in the high-frequency region. The shape of the perpendicular polarized component is complicated. A non-coincidence of the peak frequencies of the parallel and perpendicular polarized components is observed (∼ 2 cm -1 ). Quantum-chemical calculations showed that, in the region of 520 cm -1 for a monomer molecule, we should really have two near located lines with the wavenumbers 530 and 527 cm -1 (scaling factor 0.97), and with the depolarization ratios 0.61 and 0.26. In the solutions with propan-2-ol, the 1033.8-cm -1 band becomes of a doublet character. The resolution of the doublet becomes better by the dilution of a binary quinoline-alcohol solution with a large amount of a neutral solvent (benzene). The wavenumbers of bands in the triple mixture are 1033 cm -1 and 1039 cm -1 . The doublet nature of the band in the binary and triple mixtures is associated with the presence of monomer molecules and quinoline-propan-2-ol aggregates (the high-frequency line) in the liquid mixture. Quantum-chemical calculations showed that the hydrogen bonds with a length of 1.958 A and an energy gain of 22.0 kJ/mole can be formed between molecules of quinoline and alcohol. The formation of aggregates can be also detected in the 820-cm -1 band of propan-2-ol. A similar picture is observed for the 667-cm -1 band of chloroform in its solution with quinoline.

SLAROM, Neutron Flux Distribution and Spectra in Lattice Cell

International Nuclear Information System (INIS)

Nakagawa, M.; Tsuchihashi, K.

2002-01-01

1 - Description of program or function: SLAROM solves the neutron integral transport equations to determine flux distribution and spectra in a lattice and calculates cell averaged effective cross sections. 2 - Method of solution: Collision probability method for cell calculation and 1D diffusion for core calculation. 3 - Restrictions on the complexity of the problem: Variable dimensions are used throughout the program so that computer core requirements depend on a variety of program parameters

Investigation of radiation-chemical behaviour of divalent palladium in perchloric acid solutions

International Nuclear Information System (INIS)

Vladimirova, M.V.; Kalinina, S.V.

1988-01-01

Gamma-radiolysis of divalent palladium in perchloric acid solutions is studied. Absorption spectra of intermediate palladium compounds formed in the irradiated solution are taken. The analysis of literature data as well as comparative analysis of the absorption spectra obtained under irradiation of palladium (2) perchloric acid solutions with absorption spectra of palladium chlorocomplexes allows to suppose that the mentioned compounds are chlorocomplexes of palladium (2) of different composition depending on HClO 4 concentration in the initial solution and absorbed radiation dose. Radiation-chemical reduction of palladium (2) up to metal is stated to take place in the whole studied range of initial concentrations of components of the system and dose rates. Kinetic dependences of metallic palladium formation are obtained. Values of radiation-chemical yields of metallic palladium formation depending on the initial concentrations of palladium (2) and perchloric acid are given. A mechanism of radiolytic reduction of palladium (2) in the investigated system is suggested based on the experimental data, and a theoretical value of the radiation-chemical yield of palladium (2) reduction being in a good agreement with experimentally found values is calculated

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra

Science.gov (United States)

Luce, R.; Hildebrandt, P.; Kuhlmann, U.; Liesen, J.

2016-09-01

The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for non-negative matrix factorization which is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrational band that does not significantly interfere with vibrational bands of other species. The approach is applied to synthetic "experimental" spectra derived from model systems comprising a set of species with component spectra differing with respect to their degree of spectral interferences and signal-to-noise ratios. In each case, the species involved are connected via monomolecular reaction pathways. The potential and limitations of the approach for recovering the respective rate constants and component spectra are discussed.

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.

Science.gov (United States)

Tanzi, Luana; Ramondo, Fabio; Guidoni, Leonardo

2012-10-18

Using microsolvation models and mixed quantum/classical ab initio molecular dynamics simulations, we investigate the vibrational properties of two azoles in water solution: pyrazole and oxazole. The effects of the water-azole hydrogen bonding are rationalized by an extensive comparison between structural parameters and harmonic frequencies obtained by microsolvation models. Following the effective normal-mode analysis introduced by Martinez et al. [Martinez et al., J. Chem. Phys. 2006, 125, 144106], we identify the vibrational frequencies of the solutes using the decomposition of the vibrational density of states of the gas phase and solution dynamics. The calculated shifts from gas phase to solution are fairly in agreement with the available experimental data.

Optical spectra of vanadium (5, 4) compounds during extraction by di-2-ethylhexylphosphoric acid

International Nuclear Information System (INIS)

Kurbatova, L.D.; Medvedeva, N.I.

2000-01-01

Optical spectra of vanadium (5, 4) complexes with HDEHP are studied using literature data on quantum-chemical calculations of vanadium (5) and vanadium (4) oxides. Extraction of vanadium is conducted by undiluted HDEHP from sulfuric acid solutions. Absorption electron spectra (AES) of vanadium (5), vanadium (4) and vanadium (5, 4) compounds are presented. In AES of vanadium (5, 4) four absorption bands at 24000, 17000, 14500 and 13500 cm -1 appear. Comparison with spectra of vanadium (5) and vanadium (4) shows that band 17000 cm -1 which appears only during mutual extraction of vanadium (5) and vanadium (4) is caused by transitions appearing between filled and empty levels of d-zone broadened by vanadium (5) and vanadium (4) interaction [ru

Testing of a 7-tube palladium membrane reactor for potential use in TEP

International Nuclear Information System (INIS)

Carlson, Bryan J.; Trujillo, Stephen; Willms, R. Scott

2010-01-01

A Palladium Membrane Reactor (PMR) consists of a palladium/silver membrane permeator filled with catalyst (catalyst may be inside or outside the membrane tubes). The PMR is designed to recover tritium from the methane, water, and other impurities present in fusion reactor effluent. A key feature of a PMR is that the total hydrogen isotope content of a stream is significantly reduced as (1) methane-steam reforming and/or water-gas shift reactions proceed on the catalyst bed and (2) hydrogen isotopes are removed via permeation through the membrane. With a PMR design matched to processing requirements, nearly complete hydrogen isotope removals can be achieved. A 3-tube PMR study was recently completed. From the results presented in this study, it was possible to conclude that a PMR is appropriate for TEP, perforated metal tube protectors function well, platinum on aluminum (PtA) catalyst performs the best, conditioning with air is probably required to properly condition the Pd/Ag tubes, and that CO/CO 2 ratios maybe an indicator of coking. The 3-tube PMR had a permeator membrane area of 0.0247 m 2 and a catalyst volume to membrane area ratio of 4.63 cc/cm 2 (with the catalyst on the outside of the membrane tubes and the catalyst only covering the membrane tube length). A PMR for TEP will require a larger membrane area (perhaps 0.35 m 2 ). With this in mind, an intermediate sized PMR was constructed. This PMR has 7 permeator tubes and a total membrane area of 0.0851 m 2 . The catalyst volume to membrane area ratio for the 7-tube PMR was 5.18 cc/cm 2 . The total membrane area of the 7-tube PMR (0.0851 m 2 ) is 3.45 times larger than total membrane area of the 3-tube PMR (0.0247 m 2 ). The following objectives were identified for the 7-tube PMR tests: (1) Refine test measurements, especially humidity and flow; (2) Refine maintenance procedures for Pd/Ag tube conditioning; (3) Evaluate baseline PMR operating conditions; (4) Determine PMR scaling method; (5) Evaluate PMR

Formation and disappearance of superoxide radicals in aqueous solutions

International Nuclear Information System (INIS)

Allen, A.O.; Bielski, B.H.J.

1980-01-01

A literature review of superoxide radicals in aqueous solutions is presented covering the following: history; methods of formation of aqueous HO 2 /HO 2 - by radiolysis and photolysis, electrolysis, mixing nonaqueous solutions into water, chemical reactions, enzymatic generation of O 2 - , and photosensitization; and properties of HO 2 /O 2 - in aqueous solution, which cover spontaneous dismutation rates, pk and absorption spectra, catalyzed dismutation, thermodynamics and the so-called Haber-Weiss Reaction

Some deficiencies and solutions in gamma ray spectrometry

International Nuclear Information System (INIS)

Westmeier, W.

1998-01-01

A number of problems in high-resolution gamma ray spectrometry as well as some deficiencies of existing computer programs for the quantitative evaluation of spectra are discussed and some practical solutions are proposed. (author)

Rotation-vibrational spectra of diatomic molecules and nuclei with Davidson interactions

CERN Document Server

Rowe, D J

1998-01-01

Complete rotation-vibrational spectra and electromagnetic transition rates are obtained for Hamiltonians of diatomic molecules and nuclei with Davidson interactions. Analytical results are derived by dynamical symmetry methods for diatomic molecules and a liquid-drop model of the nucleus. Numerical solutions are obtained for a many-particle nucleus with quadrupole Davidson interactions within the framework of the microscopic symplectic model. (author)

QCD's Partner Needed for Mass Spectra and Parton Structure Functions

International Nuclear Information System (INIS)

Kim, Y.S.

2009-01-01

as in the case of the hydrogen atom, bound-state wave functions are needed to generate hadronic spectra. For this purpose, in 1971, Feynman and his students wrote down a Lorentz-invariant harmonic oscillator equation. This differential equation has one set of solutions satisfying the Lorentz-covariant boundary condition. This covariant set generates Lorentz-invariant mass spectra with their degeneracies. Furthermore, the Lorentz-covariant wave functions allow us to calculate the valence parton distribution by Lorentz-boosting the quark-model wave function from the hadronic rest frame. However, this boosted wave function does not give an accurate parton distribution. The wave function needs QCD corrections to make a contact with the real world. Likewise, QCD needs the wave function as a starting point for calculating the parton structure function. (author)

Vibrational spectra of the cyanodimethylmetal complexes of magnesium, aluminium, gallium, and indium

International Nuclear Information System (INIS)

Mueller, J.; Schmock, F.; Klopsch, A.; Dehnicke, K.

1975-01-01

Tetramethylammonium cyanide reacts with an ethereal solution of dimethylmagnesium to form [NMe 4 ] 4 [Me 2 MgCN] 4 , the complex anion of which is isoelectronic with the known tetrameric dimethylaluminium cyanide [Me 2 AlCN] 4 . The vibrational spectra are reported together with those of the corresponding gallium and indium compounds. (orig.) [de

Proton magnetic resonance in hydrates of tungstates of 2-4th group elements of D.I. Mendeleev periodic system

International Nuclear Information System (INIS)

Pitsyuga, V.T.; Potarskaya, L.A.; Mokhosoev, M.V.

1979-01-01

By the methods of PMR and infrared-spectroscopy studied are the tungstate hydrates of Mg, Li, Cd, Al, Ge, In, Ti, Ln, Hf. The PMR spectra have been taken for air-dry and partly hydrated samples in the temperature range from 93 to 295 K. In tungstate hydrates of the 2nd and 4th groups found are the distorted moleculas of H 2 O with the intermolecular interproton distances different from 1.53 A, namely, increased up to 2.69 A and decreased to 1.38 A. Determined is the quantitative content of OH - groups and H 2 O moleculas, with different interproton distance. A formula content of the compounds studied is proposed. In tungstates of the 3d group the distorted moleculas are found only in compounds with H - /Me 2 O distortion is confirmed by the data of infrared spectr. The process of dehydration of distorted H 2 O moleculas is studied

Polymyalgia rheumatica and giant cell arteritis-three challenges-consequences of the vasculitis process, osteoporosis, and malignancy

DEFF Research Database (Denmark)

Emamifar, Amir; Hess, Søren; Gerke, Oke

2017-01-01

INTRODUCTION: Polymyalgia rheumatica (PMR) and giant cell arteritis (GCA) are common inflammatory conditions. The diagnosis of PMR/GCA poses many challenges since there are no specific diagnostic tests. Recent literature emphasizes the ability of 18F-fluorodeoxyglucose positron emission tomography...... of clinical picture of PMR/GCA with PET findings; the validity of 18F-FDG PET/CT scan for diagnosis of PMR/GCA compared with temporal artery biopsy; the prevalence of newly diagnosed malignancies in patients with PMR/GCA, or PMR-like syndrome, with the focus on diagnostic accuracy of 18F-FDG PET/CT scan...

Radiolysis studies of uranyl nitrate solution in nitric acid medium

International Nuclear Information System (INIS)

Siri, Sandra; Mondino, Angel V.

2005-01-01

The radiolysis of acidic uranyl nitrate solutions was investigated using Co-60 gamma radiation. Hydrogen peroxide was determined as a function of increasing dose. The UV-vis absorption spectra of the irradiated solutions were measured and the spectral changes were analyzed. The increasing dose increases the absorbance intensities, possibly by an increment in nitrate concentration produced by radiolysis, which can originate the formation of different uranyl complexes in solution. (author)

DANTE, Activation Analysis Neutron Spectra Unfolding by Covariance Matrix Method

International Nuclear Information System (INIS)

Petilli, M.

1981-01-01

1 - Description of problem or function: The program evaluates activation measurements of reactor neutron spectra and unfolds the results for dosimetry purposes. Different evaluation options are foreseen: absolute or relative fluxes and different iteration algorithms. 2 - Method of solution: A least-square fit method is used. A correlation between available data and their uncertainties has been introduced by means of flux and activity variance-covariance matrices. Cross sections are assumed to be constant, i.e. with variance-covariance matrix equal to zero. The Lagrange multipliers method has been used for calculating the solution. 3 - Restrictions on the complexity of the problem: 9 activation experiments can be analyzed. 75 energy groups are accepted

2012 provisional classification criteria for polymyalgia rheumatica

DEFF Research Database (Denmark)

Dasgupta, Bhaskar; Cimmino, Marco A; Maradit-Kremers, Hilal

2012-01-01

The objective of this study was to develop EULAR/ACR classification criteria for polymyalgia rheumatica (PMR). Candidate criteria were evaluated in a 6-month prospective cohort study of 125 patients with new onset PMR and 169 non-PMR comparison subjects with conditions mimicking PMR. A scoring al...

Spectra of luminescence due to microdischarges on an aluminum valve anode

International Nuclear Information System (INIS)

Sizikov, A.M.; Vol'f, V.G.; Bugaenko, L.T.

1995-01-01

The spectrum of visible and near-UV luminescence due to a microdischarge on an AMg-6 aluminum alloy was studied under conditions of valve anodization in solutions of sodium carbonate and other electrolytes. It was shown that emission spectra exhibit lines that characterize anodic (aluminum and magnesium) and electrolytic (sodium) components. The dependence of the temperature of the microdischarge on the electrolyte concentration and composition is discussed

MODESTY, Statistical Reaction Cross-Sections and Particle Spectra in Decay Chain

International Nuclear Information System (INIS)

Mattes, W.

1977-01-01

1 - Nature of the physical problem solved: Code MODESTY calculates all energetically possible reaction cross sections and particle spectra within a nuclear decay chain. 2 - Method of solution: It is based on the statistical nuclear model following the method of Uhl (reference 1) where the optical model is used in the calculation of partial widths and the Blatt-Weisskopf single particle model for gamma rays

A prosposed mechanism for the inactivation of atopic allergens in dilute solution

NARCIS (Netherlands)

Berrens, L.

A study has been made of the ultra-violet absorption spectra of purified atopic allergens at pH 2 and pH 12. The colour change of atopen solutions from deep brown in alakali to light brown or yellow in acid is reflected in the spectra by considerably higher extinction coefficients in alkali. By

COLLI-PTB, Neutron Fluence Spectra for 3-D Collimator System by Monte-Carlo

International Nuclear Information System (INIS)

Schlegel-Bickmann, Dietrich

1995-01-01

1 - Description of program or function: For optimizing collimator systems (shieldings) for fast neutrons with energies between 10 KeV and 20 MeV. Only elastic and inelastic neutron scattering processes are involved. Isotropic angular distribution for inelastic scattering in the center of mass system is assumed. 2 - Method of solution: The Monte Carlo method with importance sampling technique, splitting and Russian Roulette is used. The neutron attenuation and scattering kinematics is taken into account. 3 - Restrictions on the complexity of the problem: Energy range from 10 KeV to 20 MeV. For the output spectra any bin width is possible. The output spectra are confined to 40 equidistant channels

Characteristics of Jerk Response Spectra for Elastic and Inelastic Systems

Directory of Open Access Journals (Sweden)

Haoxiang He

2015-01-01

Full Text Available Jerk is the time rate of acceleration and mainly represents the nonstationary component in high frequency band of the earthquake wave. The study on jerk and its response spectra can enhance the recognition of the nonstationary ground motion. The mechanical meaning and research value of jerk are described. Jerk is recommended to be solved by establishing state-space equations and Runge-Kutta method. The solution method of elastic and inelastic jerk response spectra under ground motion is established, and the accurate jerk spectrum should be calculated directly according to numerical computing instead of pseudo-acceleration spectrum. The characteristics of jerk response spectra are studied according to the influencing factors, such as site condition, amplification factor, ductility factor, and reduction factor. The concept of impact reduction factor is presented. The statistical results show that the jerk spectrum has similar rules as the acceleration spectrum, and the amplitude is relative to the predominant period, especially for structures with short or medium period. If the ductility is improved, the effective jerk will reduce obviously, and the impact reduction factor will be enhanced. Different from the strength reduction factor, the impact reduction factor is nearly not relevant to the period.

A simple theory of LET spectra of heavy ion beams

International Nuclear Information System (INIS)

Wilson, J.W.; Townsend, L.W.; Schimmerling, W.; Norbury, J.W.; Wong, M.; Badavi, F.

1985-01-01

The transition of high energy ion beams through extended matter is of considerable interest to the space program as well as radiobiology and medical therapy. The transition is defined in terms of various atomic/molecular and nuclear cross sections in a Boltzmann-like equation. One dimensional solutions are derived herein from which LET spectra are derived for secondary fragments. Such LET spectra are fundamental to the evaluation of beam quality, biological effects, and radiation shield effectiveness. Sensitivity of LET spectral distributions to uncertainty in physical parameters such as the isotopic fragmentation parameters, fragment mass, and absorption cross section is established for a number of ion beams. The main limitation in LET studies is the paucity of both elemental and isotopic fragmentation data. The elemental fragmentation data is more readily available because of its simple experimental procedures. It has been suggested by some that natural abundance ratios should be used with the elemental cross sections but this leads to an order-of-magnitude error in LET spectra in many cases. Very few examples of isotopic fragmentation measurements are available. Although major advances in nuclear fragmentation theory have been made, we must await more extensive isotopic fragmentation experiments for final validation

HIGHER ORDER SPECIATION EFFECTS ON PLUTONIUM L3 X-RAY ABSORPTION NEAR EDGE SPECTRA.

Energy Technology Data Exchange (ETDEWEB)

Conradson, Steven D.; Abney, Kent D.; Begg, Bruce D.; Brady, Erik D.; Clark, David L.; den Auwer, Christophe; Ding, Mei; Dorhout, Peter K.; Espinosa-Faller, Francisco J.; Gordon, Pamela L.; Hess, Nancy J.; Hess, Ryan F.; Keogh, D. Webster; Lander, Gerard H.; Lupinetti, Anthony J.; Neu, Mary P.; Palmer, Phillip D.; Paviet-Hartmann, Patricia; Reilly, Sean D.; Runde, Wolfgang H.; Tait, C. Drew; Veirs, D. Kirk

2003-06-09

Pu L{sub 3} X-ray Near Edge Absorption Spectra for Pu(0-VII) are reported for more than 50 chalcogenides, chlorides, hydrates, hydroxides, nitrates, carbonates, oxy-hydroxides, and other compounds both as solids and in solution, and substituted in zirconlite, perovksite, and borosilicate glass. This large data base extends the known correlations between the energy and shape of these spectra from the usual association of the XANES with valence and site symmetry to higher order chemical effects. Because of the large number of compounds of these different types a number of novel and unexpected behaviors are observed.

Spectra of Graphs

NARCIS (Netherlands)

Brouwer, A.E.; Haemers, W.H.

2012-01-01

This book gives an elementary treatment of the basic material about graph spectra, both for ordinary, and Laplace and Seidel spectra. The text progresses systematically, by covering standard topics before presenting some new material on trees, strongly regular graphs, two-graphs, association

Non-coincidence of principal axis of g- and A-tensors of EPR spectra for certain Cr (5) and Mo (5) complexes with oxygen environment

Energy Technology Data Exchange (ETDEWEB)

Usmanov, Z I [Kazanskij Pedagogicheskij Inst. (USSR)

1974-11-21

As a result of this study, it has been revealed, for the first time, that the main axes of g- and A-tensors do not coincide in solutions of Cr (5) and Mo (5) complexes, which provides interesting information as to the structure of the examined paramagnetic compounds. The ESR spectra of liquid and frozen solutions of Cr (5) complexes with lactic, tartaric, glycolic, and amygdalic acids, as well as Cr (5) complexes with salicylic acid are presented. Analysis of these spectra has shown that the g-tensor has an axial symmetry, while the A-tensor has a rhombic symmetry. Comparison of ESR spectra of frozen solutions of Cr (5) and Mo (5) complexes with a natural content of odd isotopes and those of enriched Cr/sup 53/ and Mo/sup 95/ indicates that the maximum value of the g-tensor does not coincide with the maximum splitting of the A-tensor, forming, instead, an angle of about 90 deg.

Automated analysis of off-line measured gamma-spectra using UniSampo gamma-ray spectrum analysis software including criterias for alarming systems

International Nuclear Information System (INIS)

Nikkinen, M.T.

2005-01-01

In many laboratories the number of measured routine gamma-spectra can be significant and the labour work to review all the data is time consuming and expensive task. In many cases the routine sample does not normally contain radiation above a detectable level, and still the review of the spectra has to be performed. By introducing simple rules for emerging conditions, the review work can be significantly reduced. In one case the need to review the environmental measurement spectra was reduced to less than 1% compared to the original need, which in turn made the review personnel available for more useful functions. Using the UniSampo analysis system, the analysis results of spectra that are causing alarming conditions can be transmitted via e-mail to any address. Some systems are even equipped with the capability to forward these results to hand-portable telephones or pagers. This is a very practical solution for automated environmental monitoring, when the sample spectra are collected automatically and transmitted to central computer for further analysis. Set up of an automatic analysis system, rules for the emerging conditions, technical solutions for an automated alarming system and a generic hypothesis test for the alarming system developed for UniSampo analysis software are described. (author)

Measurement of neutron spectra in varied environments by the foil-activation method with arbitrary trials

International Nuclear Information System (INIS)

Kelly, J.G.; Vehar, D.W.

1987-12-01

Neutron spectra have been measured by the foil-activation method in 13 different environments in and around the Sandia Pulsed Reactor, the White Sands Missile Range Fast Burst Reactor, and the Sandia Annular Core Research Reactor. The spectra were obtained by using the SANDII code in a manner that was not dependent on the initial trial. This altered technique is better suited for the determination of spectra in environments that are difficult to predict by calculation, and it tends to reveal features that may be biased out by the use of standard trial-dependent methods. For some of the configurations, studies have also been made of how well the solution is determined in each energy region. The experimental methods and the techniques used in the analyses are thoroughly explained. 34 refs., 51 figs., 40 tabs

Molecular complex of lumiflavin and 2-aminobenzoic acid: crystal structure, crystal spectra, and solution properties.

Science.gov (United States)

Shieh, H S; Ghisla, S; Hanson, L K; Ludwig, M L; Nordman, C E

1981-08-04

The molecular complex lumiflavin-2-aminobenzoic acid monohydrate (C13H12N4O2.C7H7NO2.H2O) crystallizes from from aqueous solution as red triclinic prisms. The space group is P1 with cell dimensions a = 9.660 A, b = 14.866 A, c = 7.045 A, alpha = 95.44 degrees , beta = 95.86 degrees, and gamma = 105.66 degrees . The crystal structure was solved by direct methods and refined by block-diagonal least-squares procedures to an R value of 0.050 on the basis of 1338 observed reflections. The structure is composed of stacks of alternating lumiflavin adn un-ionized (neutral) 2-aminobenzoic acid molecules. Two different modes of stacking interaction are observed. In one, 2-aminobenzoic acid overlaps all three of the isoalloxazine rings, at a mean distance of 3.36 A; in the other, 2-aminobenzoic acid interacts distance of 3.36 A; in the other, 2-aminobenzoic acid interacts with the pyrazine and dimethylbenzene moieties, at a distance of 3.42 A. Perpendicular to the stacking direction, the molecules form a continuous sheet. Each flavin is hydrogen bonded via O(2) and NH(3) to two symmetrically related aminobenzoates; the water of crystallization forms three hydrogen bonds, bridging two flavins, via O(4) and N(5), and one aminobenzoic acid. The red color of the crystals results from a charge-transfer transition involving stacked flavin and 2-aminobenzoic acid. The red color of the crystals results from a charge-transfer transition involving stacked flavin and 2-aminobenzoic acid molecules. Measurements of the polarized optical absorption spectra of crystals show that the transition moment direction for the long wavelength absorbance (beyond 530 nm) contains an out-of-plane component which can only arise from a charge-transfer interaction. Since the amino N does not make exceptionally close interactions with isoalloxazine atoms in either stacking mode (minimum interatomic distance 3.52 A), the charge transfer is presumed to involve pi orbitals of the 2-aminobenzoic acid donor.

Stereochemistry of nitrogenous heterocycles. 61. Synthesis and configuration of an eighth isomer of 2-methyl-4-hydroxydecahydroquinoline

International Nuclear Information System (INIS)

Litvinenko, G.S.; Voronenko, L.A.

1987-01-01

Reduction of 1-benzoyl-2α-methyl-4-oxo-cis-decahydroquinoline with dodium borohydride and sodium in alcohol has given 1-benzoyl-2α-methyl-4β-hydroxy-cis-decahydroquinoline, which exists in the steroidal conformation with diaxial α, α'-substituents in the piperidine ring and with an equatorial hydroxy-group. Debenzoylation of this has given the last of the eight theoretically possible isomers of 2-methyl-4-hydroxydecahydroquinoline, namely 2α-methyl-4β-hydroxy-cis-decahydroquinoline, which exists in the nonsteroidal conformation with an axial hydroxy-group. IR spectra were obtained on a UR-20 spectrometer in KBr disks, and PMR spectra on a BS487 instrument (80 MHz), internal standard HMDS

Resonance Raman Spectra of the Transient Cl2 and Br2 Radical Anions

DEFF Research Database (Denmark)

Wilbrandt, Robert Walter; Jensen, Niels-Henrik; Sillesen, Alfred Hegaard

1984-01-01

The resonance Raman spectra of the short-lived radical anions ClImage 2− and BrImage − in aqueous solution are reported. The observed wavenumbers of 279 cm−1 for ClImage − and 177 cm−1 for BrImage − are about 10% higher than those published for the corresponding species isolated in solid argon ma...

FIER: Software for analytical modeling of delayed gamma-ray spectra

Science.gov (United States)

Matthews, E. F.; Goldblum, B. L.; Bernstein, L. A.; Quiter, B. J.; Brown, J. A.; Younes, W.; Burke, J. T.; Padgett, S. W.; Ressler, J. J.; Tonchev, A. P.

2018-05-01

A new software package, the Fission Induced Electromagnetic Response (FIER) code, has been developed to analytically predict delayed γ-ray spectra following fission. FIER uses evaluated nuclear data and solutions to the Bateman equations to calculate the time-dependent populations of fission products and their decay daughters resulting from irradiation of a fissionable isotope. These populations are then used in the calculation of γ-ray emission rates to obtain the corresponding delayed γ-ray spectra. FIER output was compared to experimental data obtained by irradiation of a 235U sample in the Godiva critical assembly. This investigation illuminated discrepancies in the input nuclear data libraries, showcasing the usefulness of FIER as a tool to address nuclear data deficiencies through comparison with experimental data. FIER provides traceability between γ-ray emissions and their contributing nuclear species, decay chains, and parent fission fragments, yielding a new capability for the nuclear science community.

Quantification of dextrose in model solution by 1H MR spectroscopy at 1.5T

International Nuclear Information System (INIS)

Lee, Kyung Hee; Cho, Soon Gu; Kim, Hyung Jin; Suh, Chang Hae; Kim, Yong Seong; Lee, Jung Hee

2002-01-01

To evaluate the feasibility of proton magnetic resonance spectroscopy ( 1 H-MRS) using a 1.5T magnetic resonance (MR) imager for quantification of the contents of model solutions. We prepared model solutions of dextrose +water and dextrose +water + ethanol at dextrose concentrations of 0.01% to 50% and 0.01% to 20%, respectively. Using these solutions and a 1.5T MR imager together with a high-resolution nuclear magnetic resonance (NMR) spectroscope, we calculated the ratios of dextrose to water peak, (dextrose +ethanol) to water peak, and (dextrose + ethanol) to ethanol peak, as seen on MR and NMR spectra, analysing the relationships between dextrose concentration and the ratios of peaks, and between the ratios of the peaks seen on MR spectra and those seen on NMR spectra. Changes in the ratios between dextrose concentration and dextrose to water peak, (dextrose + ethanol) to water peak and (dextrose + ethanol) to ethanol peak, as seen on MR spectra, were statistically significant, and there was good linear regression. There was also close correlation between the ratios of the observed on MR and NMR spectra. The results depict the quantification of dextrose concentration according to the ratios of spectral peaks obtained by proton MRS at 1.5T. Using proton MRS at 1.5T, and on the basis of the ratios of spectcal peaks, it was possible to quantify the concentration of dextrose in model solutions of dextrose + water and dextrose + water+ ethanol. The results of this study suggest that for quantifying the contents of biofluids, the use of low-tesla 1 H-MRS is feasible

Rapid synthesis of CdSe nanocrystals in aqueous solution at room ...

Indian Academy of Sciences (India)

Administrator

Water-soluble thioglycolic acid-capped CdSe nanocrystals (NCs) were prepared in aqueous solu- tion at room temperature. We investigated the ... NCs dispersed in buffer solution (pH = 4⋅0). FTIR spectra were recorded on a ... the theory of acid-base equilibrium, the initial pH value of original solution determines the ...

Measurement of fast neutron spectra inside reactors with a Li{sup 6} semiconductor counter spectrometer

Energy Technology Data Exchange (ETDEWEB)

Ajdacic, V S; Lalovic, B I; Petrovic, B P [Institute of nuclear sciences Boris Kidric, Vinca, Beograd (Yugoslavia)

1963-12-15

The possibility of using the Li{sup 6} semiconductor counter spectrometer for measuring fast neutron spectra inside reactors has been investigated in details and some solutions of the difficulties associated with the high interference of thermal neutrons in well-moderated reactors are suggested and checked experimentally (author)

Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

Science.gov (United States)

Grante, Ilze; Actins, Andris; Orola, Liana

2014-08-14

An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

Powdery Mildew Disease Resistance

Energy Technology Data Exchange (ETDEWEB)

Somerville, Shauna C.

2010-08-31

The overall goal of this project was to characterize the PMR5 protein, a member of the DUF231/TBR family, and to determine its role in plant cell wall biogenesis. Since the pmr5 mutants are also resistant to the fungal powdery mildew pathogen, we wished to determine what specific cell wall changes are associated with disease resistance and why. The graduate student working on this project made mutations in the putative active site of PMR5, assuming it is a member of the SGNH/GDSL esterase superfamily (Anantharaman and Aravind, 2010, Biology Direct 5, 1). These mutants were inactive in planta suggesting that PMR5 is a functional enzyme and not a binding protein or chaperone. In addition, she determined that cell wall preparations from the pmr5 mutant exhibited a modest reduction (13%) in total acetyl groups. To pursue characterization further, the graduate student expressed the PMR5 protein in a heterologous E. coli system. She could purify PMR5 using a two step protocol based on tags added to the N and C terminus of the protein. She was able to show the PMR5 protein bound to pectins, including homogalacturonan, but not to other cell wall components (e.g., xyloglucans, arabinans). Based on these observations, a postdoctoral fellow is currently developing an enzyme assay for PMR5 based on the idea that it may be acetylating the homogalacturonic acid pectin fraction. Our initial experiments to localize PMR5 subcellularly suggested that it occurred in the endoplasmic reticulum. However, since the various pectins are believed to be synthesized in the Golgi apparatus, we felt it necessary to repeat our results using a native promoter expression system. Within the past year, we have demonstrated conclusively that PMR5 is localized to the endoplasmic reticulum, a location that sets it apart from most cell wall biogenesis and modification enzymes. The graduate student contributed to the characterization of two suppressor mutants, which were selected as restoring powdery

Rotational Isomers, Intramolecular Hydrogen Bond, and IR Spectra of o-Vinylphenol Homologs

Science.gov (United States)

Glazunov, V. P.; Berdyshev, D. V.; Balaneva, N. N.; Radchenko, O. S.; Novikov, V. L.

2018-03-01

The ν(OH) stretching-mode bands in solution IR spectra of five o-vinylphenol (o-VPh) homologs in the slightly polar solvents CCl4 and n-hexane were studied. Several rotamers with free OH groups were found in solutions of o-VPh and its methyl-substituted derivatives in n-hexane. The proportion of rotamers in o-VPh homologs with intramolecular hydrogen bonds (IHBs) O-H...π varied from 22 to 97% in the gas and cyclohexane according to B3LYP/cc-pVTZ calculations. The theoretically estimated effective enthalpies -ΔH of their IHBs varied in the range 0.20-2.24 kcal/mol.

Non-Hermitian systems of Euclidean Lie algebraic type with real energy spectra

Science.gov (United States)

Dey, Sanjib; Fring, Andreas; Mathanaranjan, Thilagarajah

2014-07-01

We study several classes of non-Hermitian Hamiltonian systems, which can be expressed in terms of bilinear combinations of Euclidean-Lie algebraic generators. The classes are distinguished by different versions of antilinear (PT)-symmetries exhibiting various types of qualitative behaviour. On the basis of explicitly computed non-perturbative Dyson maps we construct metric operators, isospectral Hermitian counterparts for which we solve the corresponding time-independent Schrödinger equation for specific choices of the coupling constants. In these cases general analytical expressions for the solutions are obtained in the form of Mathieu functions, which we analyze numerically to obtain the corresponding energy spectra. We identify regions in the parameter space for which the corresponding spectra are entirely real and also domains where the PT symmetry is spontaneously broken and sometimes also regained at exceptional points. In some cases it is shown explicitly how the threshold region from real to complex spectra is characterized by the breakdown of the Dyson maps or the metric operator. We establish the explicit relationship to models currently under investigation in the context of beam dynamics in optical lattices.

Investigation of processes of interaction relativistic electrons with the solutions of organic dyes

International Nuclear Information System (INIS)

Buki, A.Yu.; Gokov, S.P.; Kazarinov, Yu.G.; Kalenik, S.A.; Kasilov, V.I.; Kochetov, S.S.; Makhnenko, P.L.; Mel'nitskiy, I.V.; Tverdohvalov, A.V.; Tsyatsko, V.V.; Shopen, O.A.

2014-01-01

Investigation of the processes of interaction of ionizing radiation with complex organic objects can solve a number of fundamental and applied problems in radiation physics, chemistry and biology. In this work we investigated the dose dependence (dose range 1...5MRad) optical density relative concentrations of water, alcohol and glycerine solution following organic dyes: methylene blue - C 16 H 18 N 3 SCl and methyl orange - C 14 H 14 N 3 O 3 SNa, irradiated with an electron beam with an energy of 16MeV. In the analysis of absorption spectra, it was found that water solutions of dyes have less resistance to radiation as compared with the alcohol and glycerol. Also, all solutions of methyl orange less radiation resistant than the methylene blue solution. Analysis of the spectra showed that these relationships are close to linear in the range of doses. To understand the physical and chemical processes occurring in the interaction of relativistic electrons with the studied organic objects were performed the computer simulations of the energy spectra of ions formed due to breaking the chemical bonds of molecules of dye solutions using the program SRIM-2010. The analysis showed that radiation - stimulated chemical processes play a major role in the destruction of the source of organic dye molecules. The remaining processes (interaction of electrons and nuclei, the cascade processes) accounts for about 10% of all molecular breaks.

Fluorescence spectra of bithiophene and terthiophene single crystals and of their isolated molecules in cyclodextrin

International Nuclear Information System (INIS)

Gombojav, Bold; Namsrai, Nasanbat; Yoshinari, Takehisa; Nagasaka, Shin-ichiro; Itoh, Hiroki; Koyama, Kiyohito

2004-01-01

In order to examine the effect of subsumption space of β- and γ-cyclodextrin (CyD) on the photophysics of oligothiophenes, 2, 2'-bithiophene (BT) and 2, 2': 5', 2''-terthiophene (TT), the fluorescence spectra were compared with those of the single crystals (SC) at 15, 77 K and room temperature (RT). Both the numbers of BT included in β- and γ-CyD are twin (BT 2 ). The numbers of TT included in β- and γ-CyD are unit (TT 1 ) and twin (TT 2 ), respectively. Electronic excitation of BT encapsulated in β- and γ-CyD gives similar fluorescence spectra, showing bathochromic shift compared with that of BT single crystal, (BT) SC . The observation that the fluorescence spectra of encapsulated BT 2 are similar to the spectra of its THF solution suggests the configuration of BT 2 in β- and γ-CyD should be face-to-face configuration (BT 2 ) parrallel . On the contrary, TT in β- and in γ-CyD afford quite different fluorescence spectra. Encapsulated TT in β-CyD exhibits the hypsochromic shift of fluorescence maxima compared to that of TT single crystal, (TT) SC . While the bathochromically shifted fluorescence spectra of TT 2 in γ-CyD is also ascribed to the face-to-face configuration (TT 2 ) parallel as in the case of BT 2 in γ-CyD. Fluorescence spectra show the excited ground state complex of BT 2 and TT 2 in γ-CyD

Recent palladium membrane reactor development at the tritium systems test assembly

International Nuclear Information System (INIS)

Willms, R.S.; Birdsell, S.A.; Wilhelm, R.C.

1995-01-01

The palladium membrane reactor (PMR) is proving to be a simple and effective means for recovering hydrogen isotopes from fusion fuel impurities such as methane and water. This device directly combines two techniques which have long been utilized for hydrogen processing, namely catalytic shift reactions and palladium/silver permeators. A proof-of-principle (PMR) has been constructed and tested at the Tritium Systems Test Assembly of Los Alamos National Laboratory. The first tests with this device showed that is was effective for the proposed purpose. Initial work concluded that a nickel catalyst was an appropriate choice for use in a PMR. More detailed testing of the PMR with such a catalyst was performed and reported in other works. It was shown that a nickel catalyst-packed PMR did, indeed, recover hydrogen from water and methane with efficiencies approaching 100% in a single processing pass. These experiments were conducted over an extended period of time and no failure or need for regeneration was encountered. These positive results have prompted further PMR development. Topics addressed include alternate PMR geometries and initial testing of the PMR with tritium. These are the subjects of this paper

Influence of temperature on water and aqueous glucose absorption spectra in the near- and mid-infrared regions at physiologically relevant temperatures

DEFF Research Database (Denmark)

Jensen, P.S.; Bak, J.; Andersson-Engels, S.

2003-01-01

transmission cell controlled within 0.02 degreesC. Pathlengths of 50 mum and 0.4 mm were used in the mid- and near-infrared spectral region, respectively. Difference spectra were used to determine the effect of temperature on the water spectra quantitatively. These spectra were obtained by subtracting the 37...... degreesC water spectrum from the spectra measured at other temperatures. The difference spectra reveal that the effect of temperature is highest in the vicinity of the strong absorption bands, with a number of isosbestic points with no temperature dependence and relatively flat plateaus in between......Near- and mid-infrared absorption spectra of pure water and aqueous 1.0 g/dL glucose solutions in the wavenumber range 8000-950 cm(-1) were measured in the temperature range 30-42 C in steps of 2 degreesC. Measurements were carried out with an FT-IR spectrometer and a variable pathlength...

Polymyalgia rheumatica: observations of disease evolution without corticosteroid treatment

Directory of Open Access Journals (Sweden)

Brawer AE

2016-04-01

Full Text Available Arthur E Brawer Division of Rheumatology, Department of Medicine, Monmouth Medical Center, Long Branch, NJ, USA Objectives: The diagnostic diversity of polymyalgia rheumatica (PMR can easily be obscured by the widespread use of corticosteroids (CSs early in the disease course. This study observed the course of PMR without CSs and determined whether alternative medication could be useful. Methods: Seventy patients with new-onset PMR comprised phase 1. Eight were removed with specific diagnoses (four with giant cell arteritis [GCA]. The remaining 62 were treated with nonsteroidal anti-inflammatory drugs (NSAIDs alone until enough time had elapsed to ascertain whether their PMR had evolved into another rheumatologic inflammatory condition. Hydroxychloroquine (HCQ was then added to their regimen. Twenty-five additional patients with PMR comprised phase 2. Twenty-two were immediately treated with HCQ prior to the anticipated disease progression. Results: In phase 1, 52/62 developed synovitis in multiple other joints 9 months from PMR onset; 48/52 received HCQ, and 42/48 (87.5% achieved complete remission. In phase 2, during HCQ induction, 21 patients developed similar synovitis; after 6 months of HCQ use, 80% achieved remission. In 73/95 (77%, a definite diagnosis of rheumatoid arthritis (RA could be made on average 8.5 months from PMR onset. Only 12/95 (13% stayed true to form with their PMR and did not develop another specific diagnosis. Conclusion: In this study, true PMR was infrequent in the absence of GCA. PMR in most patients evolved into seronegative RA, which was dramatically responsive to HCQ use. Treatment of acute PMR with HCQ was a rational alternative to CS use even if progressive additive synovitis had not yet occurred. Keywords: polymyalgia rheumatica, rheumatoid arthritis, corticosteroids

Analysis of the Effect of Surface Modification on Polyimide Composites Coated with Erosion Resistant Materials

Science.gov (United States)

Ndalama, Tchinga; Hirschfeld, Deidre; Sutter, James K. (Technical Monitor)

2003-01-01

The aim of this research is to enhance performance of composite coatings through modification of graphite-reinforced polyimide composite surfaces prior to metal bond coat/ hard topcoat application for use in the erosive and/or oxidative environments of advanced engines. Graphite reinforced polyimide composites, PMR-15 and PMR-II-50, formed by sheet molding and pre-pregging will be surface treated, overlaid with a bond coat and then coated with WC-Co. The surface treatment will include cleaning, RF plasma or ultraviolet light- ozone etching, and deposition of SiO(x) groups. These surface treatments will be studied in order to investigate and improve adhesion and oxidation resistance. The following panels were provided by NASA-Glenn Research Center(NASA-GRC): Eight compression molded PMR-II-50; 6 x 6 x 0.125 in. Two vacuum-bagged PMR-II-50; 12 x 12 x 0.125 in. Eight compression molded PMR-15; 6 x 6 x 0.125 in. One vacuum-bagged PMR-15; 12 x 12 x 0.125 in. All panels were made using a 12 x 12 in. T650-35 8HS (3K-tow) graphite fabric. A diamond-wafering blade, with deionized water as a cutting fluid, was used to cut PMR-II-50 and PMR-15 panels into 1 x 1 in. pieces for surface tests. The panel edges exhibiting delamination were used for the preliminary surface preparation tests as these would be unsuitable for strength and erosion testing. PMR-15 neat resin samples were also provided by NASA GRC. Surface profiles of the as-received samples were determined using a Dektak III Surface profile measuring system. Two samples of compression molded PMR-II-50 and PMR-15, vacuum-bagged PMR-II-50 and PMR-15 were randomly chosen for surface profile measurement according to ANSI/ASME B46.1. Prior to each measurement, the samples were blasted with compressed air to remove any artifacts. Five 10 mm-long scans were made on each sample. The short and long wavelength cutoff filter values were set at 100 and 1000 m, diamond stylus radius was 12.5 microns. Table 1 is a summary of the

Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents.

Science.gov (United States)

Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng; Ma, Jing

2018-03-01

Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o -cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o -cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o -cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260-280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o -cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o -cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively.

Quantitative interpretations of Visible-NIR reflectance spectra of blood.

Science.gov (United States)

Serebrennikova, Yulia M; Smith, Jennifer M; Huffman, Debra E; Leparc, German F; García-Rubio, Luis H

2008-10-27

This paper illustrates the implementation of a new theoretical model for rapid quantitative analysis of the Vis-NIR diffuse reflectance spectra of blood cultures. This new model is based on the photon diffusion theory and Mie scattering theory that have been formulated to account for multiple scattering populations and absorptive components. This study stresses the significance of the thorough solution of the scattering and absorption problem in order to accurately resolve for optically relevant parameters of blood culture components. With advantages of being calibration-free and computationally fast, the new model has two basic requirements. First, wavelength-dependent refractive indices of the basic chemical constituents of blood culture components are needed. Second, multi-wavelength measurements or at least the measurements of characteristic wavelengths equal to the degrees of freedom, i.e. number of optically relevant parameters, of blood culture system are required. The blood culture analysis model was tested with a large number of diffuse reflectance spectra of blood culture samples characterized by an extensive range of the relevant parameters.

Boundary Value Problems for a Super-Sublinear Asymmetric Oscillator: The Exact Number of Solutions

Directory of Open Access Journals (Sweden)

Armands Gritsans

2013-01-01

Full Text Available Properties of asymmetric oscillator described by the equation (i, where and , are studied. A set of such that the problem (i, (ii, and (iii have a nontrivial solution, is called α-spectrum. We give full description of α-spectra in terms of solution sets and solution surfaces. The exact number of nontrivial solutions of the two-parameter Dirichlet boundary value problem (i, and (ii is given.

Neutron and photon spectra in LINACs

International Nuclear Information System (INIS)

Vega-Carrillo, H.R.; Martínez-Ovalle, S.A.; Lallena, A.M.; Mercado, G.A.; Benites-Rengifo, J.L.

2012-01-01

A Monte Carlo calculation, using the MCNPX code, was carried out in order to estimate the photon and neutron spectra in two locations of two linacs operating at 15 and 18 MV. Detailed models of both linac heads were used in the calculations. Spectra were estimated below the flattening filter and at the isocenter. Neutron spectra show two components due to evaporation and knock-on neutrons. Lethargy spectra under the filter were compared to the spectra calculated from the function quoted by Tosi et al. that describes reasonably well neutron spectra beyond 1 MeV, though tends to underestimate the energy region between 10 –6 and 1 MeV. Neutron and the Bremsstrahlung spectra show the same features regardless of the linac voltage. - Highlights: ► With MCNPX code realistic models of two LINACs were built. ► Photon and neutron spectra below the flattening filter and at the isocenter were calculated. ► Neutron spectrum at the flattening filter was compared against the Tosi et al. source-term model. ► Tosi et al. model underestimates the neutron contribution below 1 MeV. ► Photon spectra look alike to those published in literature.

Solar Energetic Particle Spectra

Science.gov (United States)

Ryan, J. M.; Boezio, M.; Bravar, U.; Bruno, A.; Christian, E. R.; de Nolfo, G. A.; Martucci, M.; Mergè, M.; Munini, R.; Ricci, M.; Sparvoli, R.; Stochaj, S.

2017-12-01

We report updated event-integrated spectra from several SEP events measured with PAMELA. The measurements were made from 2006 to 2014 in the energy range starting at 80 MeV and extending well above the neutron monitor threshold. The PAMELA instrument is in a high inclination, low Earth orbit and has access to SEPs when at high latitudes. Spectra have been assembled from these high-latitude measurements. The field of view of PAMELA is small and during the high-latitude passes it scans a wide range of asymptotic directions as the spacecraft orbits. Correcting for data gaps, solid angle effects and improved background corrections, we have compiled event-integrated intensity spectra for twenty-eight SEP events. Where statistics permit, the spectra exhibit power law shapes in energy with a high-energy exponential roll over. The events analyzed include two genuine ground level enhancements (GLE). In those cases the roll-over energy lies above the neutron monitor threshold ( 1 GV) while the others are lower. We see no qualitative difference between the spectra of GLE vs. non-GLE events, i.e., all roll over in an exponential fashion with rapidly decreasing intensity at high energies.

The stochastic model for ternary and quaternary alloys: Application of the Bernoulli relation to the phonon spectra of mixed crystals

Energy Technology Data Exchange (ETDEWEB)

Marchewka, M., E-mail: marmi@ur.edu.pl; Woźny, M.; Polit, J.; Sheregii, E. M. [Faculty of Mathematics and Natural Sciences, Centre for Microelectronics and Nanotechnology, University of Rzeszów, Pigonia 1, 35-959 Rzeszów (Poland); Kisiel, A. [Institute of Physics, Jagiellonian University, Reymonta 4, Kraków 30-059 (Poland); Robouch, B. V.; Marcelli, A. [INFN-Laboratori Nazionali di Frascati, Via E. Fermi 40, I-00044 Frascati (Italy)

2014-03-21

To understand and interpret the experimental data on the phonon spectra of the solid solutions, it is necessary to describe mathematically the non-regular distribution of atoms in their lattices. It appears that such description is possible in case of the strongly stochastically homogenous distribution which requires a great number of atoms and very carefully mixed alloys. These conditions are generally fulfilled in case of high quality homogenous semiconductor solid solutions of the III–V and II–VI semiconductor compounds. In this case, we can use the Bernoulli relation describing probability of the occurrence of one n equivalent event which can be applied, to the probability of finding one from n configurations in the solid solution lattice. The results described in this paper for ternary HgCdTe and GaAsP as well as quaternary ZnCdHgTe can provide an affirmative answer to the question: whether stochastic geometry, e.g., the Bernoulli relation, is enough to describe the observed phonon spectra.

The stochastic model for ternary and quaternary alloys: Application of the Bernoulli relation to the phonon spectra of mixed crystals

International Nuclear Information System (INIS)

Marchewka, M.; Woźny, M.; Polit, J.; Sheregii, E. M.; Kisiel, A.; Robouch, B. V.; Marcelli, A.

2014-01-01

To understand and interpret the experimental data on the phonon spectra of the solid solutions, it is necessary to describe mathematically the non-regular distribution of atoms in their lattices. It appears that such description is possible in case of the strongly stochastically homogenous distribution which requires a great number of atoms and very carefully mixed alloys. These conditions are generally fulfilled in case of high quality homogenous semiconductor solid solutions of the III–V and II–VI semiconductor compounds. In this case, we can use the Bernoulli relation describing probability of the occurrence of one n equivalent event which can be applied, to the probability of finding one from n configurations in the solid solution lattice. The results described in this paper for ternary HgCdTe and GaAsP as well as quaternary ZnCdHgTe can provide an affirmative answer to the question: whether stochastic geometry, e.g., the Bernoulli relation, is enough to describe the observed phonon spectra

The stochastic model for ternary and quaternary alloys: Application of the Bernoulli relation to the phonon spectra of mixed crystals

Science.gov (United States)

Marchewka, M.; Woźny, M.; Polit, J.; Kisiel, A.; Robouch, B. V.; Marcelli, A.; Sheregii, E. M.

2014-03-01

To understand and interpret the experimental data on the phonon spectra of the solid solutions, it is necessary to describe mathematically the non-regular distribution of atoms in their lattices. It appears that such description is possible in case of the strongly stochastically homogenous distribution which requires a great number of atoms and very carefully mixed alloys. These conditions are generally fulfilled in case of high quality homogenous semiconductor solid solutions of the III-V and II-VI semiconductor compounds. In this case, we can use the Bernoulli relation describing probability of the occurrence of one n equivalent event which can be applied, to the probability of finding one from n configurations in the solid solution lattice. The results described in this paper for ternary HgCdTe and GaAsP as well as quaternary ZnCdHgTe can provide an affirmative answer to the question: whether stochastic geometry, e.g., the Bernoulli relation, is enough to describe the observed phonon spectra.

IR spectra and structure of uranyl pivaloyltrifluoroacetylacetonate isolated in argon matrix

International Nuclear Information System (INIS)

Belyaeva, A.A.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

1985-01-01

When studying IR absorption spectra of a number of isotopomers of uranyl pivaloyl trifluoroacetonate (UPTFA), isolated in the matrix of argon and dissolved in benzene, and comparing them with the spectra of uranyl hexafluoroacetylacetonate (UHFA) vapours, it has been ascertained, that UPTFA vapours consist of monomers and dimers, and UPTFA solution in benzene - of dimers.It is shown, that the dimers have T-shaped structure, at that, the bond inside the dimer is realized by yl-atom of oxygen of an uranyl ion, included in the equatorial coordination sphere of another uranyl ion. Proofs of the dimer T-like structure distortion in gaseous or matrix-isolated state, as a result of which the difference of the angles between uranyl axes from 90 deg is observed, are given. In the framework of approximated model of isolated uranyl-ion the force constants for all the compounds investigated are calaculted

PEPSI deep spectra. I. The Sun-as-a-star

Science.gov (United States)

Strassmeier, K. G.; Ilyin, I.; Steffen, M.

2018-04-01

Context. Full-disk solar flux spectra can be directly compared to stellar spectra and thereby serve as our most important reference source for, for example stellar chemical abundances, magnetic activity phenomena, radial-velocity signatures or global pulsations. Aim. As part of the first Potsdam Echelle Polarimetric and Spectroscopic Instrument (PEPSI) key-science project, we aim to provide well-exposed and average-combined (viz. deep) high-resolution spectra of representative stellar targets. Such deep spectra contain an overwhelming amount of information, typically much more than what could be analyzed and discussed within a single publication. Therefore, these spectra will be made available in form of (electronic) atlases. The first star in this series of papers is our Sun. It also acts as a system-performance cornerstone. Methods: The Sun was monitored with PEPSI at the Large Binocular Telescope (LBT). Instead of the LBT we used a small robotic solar disk integration (SDI) telescope. The deep spectra in this paper are the results of combining up to ≈100 consecutive exposures per wavelength setting and are compared with other solar flux atlases. Results: Our software for the optimal data extraction and reduction of PEPSI spectra is described and verified with the solar data. Three deep solar flux spectra with a spectral resolution of up to 270 000, a continuous wavelength coverage from 383 nm to 914 nm, and a photon signal to noise ratio (S/N) of between 2000-8000:1 depending on wavelength are presented. Additionally, a time-series of 996 high-cadence spectra in one cross disperser is used to search for intrinsic solar modulations. The wavelength calibration based on Th-Ar exposures and simultaneous Fabry-Pérot combs enables an absolute wavelength solution within 10 m s-1 (rms) with respect to the HARPS laser-comb solar atlas and a relative rms of 1.2 m s-1 for one day. For science demonstration, we redetermined the disk-average solar Li abundance to 1.09 �

UV-vis spectra as an alternative to the Lowry method for quantify hair damage induced by surfactants.

Science.gov (United States)

Pires-Oliveira, Rafael; Joekes, Inés

2014-11-01

It is well known that long term use of shampoo causes damage to human hair. Although the Lowry method has been widely used to quantify hair damage, it is unsuitable to determine this in the presence of some surfactants and there is no other method proposed in literature. In this work, a different method is used to investigate and compare the hair damage induced by four types of surfactants (including three commercial-grade surfactants) and water. Hair samples were immersed in aqueous solution of surfactants under conditions that resemble a shower (38 °C, constant shaking). These solutions become colored with time of contact with hair and its UV-vis spectra were recorded. For comparison, the amount of extracted proteins from hair by sodium dodecyl sulfate (SDS) and by water were estimated by the Lowry method. Additionally, non-pigmented vs. pigmented hair and also sepia melanin were used to understand the washing solution color and their spectra. The results presented herein show that hair degradation is mostly caused by the extraction of proteins, cuticle fragments and melanin granules from hair fiber. It was found that the intensity of solution color varies with the charge density of the surfactants. Furthermore, the intensity of solution color can be correlated to the amount of proteins quantified by the Lowry method as well as to the degree of hair damage. UV-vis spectrum of hair washing solutions is a simple and straightforward method to quantify and compare hair damages induced by different commercial surfactants. Copyright © 2014 Elsevier B.V. All rights reserved.

Research into spectra transformation of cooling tower droplet drift

International Nuclear Information System (INIS)

Mandrykin, G.P.

1990-01-01

Empirical droplet-diameter distributions in a cooling tower and outside are well approximated by the Rosin-Rammler-Bennet two-parameter function. Fractional efficiency of eliminators is also approximated by the above function fairly well. The design formulas proposed are universal and allow evaluation of droplet spectra transformation as well as the efficiency of measures for preventing droplet emissions from cooling towers both at the design and operation stages. Estimates of cooling tower droplet emissions calculated by the formulas suggested may be recommended as input data applied to the solution of environmental pollution problems and their assessment

Response spectra in alluvial soils

International Nuclear Information System (INIS)

Chandrasekharan, A.R.; Paul, D.K.

1975-01-01

For aseismic design of structures, the ground motion data is assumed either in the form of ground acceleration as a function of time or indirectly in the form of response spectra. Though the response spectra approach has limitations like not being applicable for nonlinear problems, it is usually used for structures like nuclear power plants. Fifty accelerograms recorded at alluvial sites have been processed. Since different empirical formulas relating acceleration with magnitude and distance give a wide scatter of values, peak ground acceleration alone cannot be the parameter as is assumed by a number of authors. The spectra corresponding to 5% damping have been normalised with respect to three parameters, namely, peak ground acceleration, peak ground velocity and a nondimensional quantity ad/v 2 . Envelopee of maxima and minima as well as average response spectra has been obtained. A comparison with the USAEC spectra has been made. A relation between ground acceleration, ground velocity and ad/v 2 has been obtained which would nearly give the same magnification of the response. A design response spectra for alluvial soils has been recommended. (author)

γ-Irradiation-induced radiolysis of inulin in aqueous solutions

International Nuclear Information System (INIS)

Tsyba, I.A.; Revina, A.A.; Shostenko, A.G.

1997-01-01

Radiochemical transformations of inulin in aqueous solutions, in air, in the presence of inert gases, helium, nitrogen and in nitrous oxide exposed to various doses of 60 Co γ-irradiation were investigated. It was shown that interactions in inulin with OH radicals are principally responsible for radiolytic decomposition of inulin. The data on radiolysis of more simple model systems were used to make available decomposition spectra of γ-irradiated aerated aqueous solution of inulin. 9 refs., 6 figs

How best to use partial meal replacement in managing overweight or obese patients with poorly controlled type 2 diabetes.

Science.gov (United States)

Leader, Natasha J; Ryan, Lynne; Molyneaux, Lynda; Yue, Dennis K

2013-02-01

To compare patient compliance and benefits, over 12 months, of 1 versus 2 partial meal replacement (PMR) for the management of overweight/obese subjects with inadequately controlled type 2 diabetes. Thirty-six overweight patients with inadequately controlled type 2 diabetes (BMI > 27 kg/m(2) and HbA1c > 7.5% [58 mmol/mol]) were randomized to receive 1 or 2 PMR/day, while maintaining usual lifestyle. Subjects were seen monthly and adjustment of medications was made to prevent hypoglycemia. Compliance was assessed by counting unused sachets. Patients on 2 PMR/day lost almost 4 kg compared with only 0.5 kg in the 1 PMR/day group. This difference was statistically significant (P meal replacement. Reductions in weight, waist, and HbA1c were better in the 2 PMR/day group while patient dropout and compliance were not worse over a 12-month period. PMR provides a further management option for overweight/obese individuals with type 2 diabetes. The initial recommendation should be 2 PMR/day. Copyright © 2012 The Obesity Society.

Fluorescence x-ray analyzer for plating-bath solution

International Nuclear Information System (INIS)

Komatsu, Shigemi; Hato, Yoshio; Tono, Miki; Ishijima, Hiroshi

1984-01-01

This analyzer was developed for the analysis of plating solution composition and the measurement of plating thickness at the same time in the noble and base metal plating applied to electronic components. The analyzer operates on the principle of fluorescence X-ray measurement which features the capability of high accuracy, non-destructive and multi-element simultaneous analysis. In this paper, the principle of measurement, the configuration of a model SFA 875 analyzer and also the main specifications and measurement examples are described. As the measurement examples, it is described in detail that the model SFA 875 achieved the expansion of the range of application and the improvement of accuracy and the accuracy of simply repeated measurement by combining a digital filter with the linear method of least squares. The digital filter method is that for eliminating noise in data, smoothing spectra and subtracting background. The linear method of least squares is the method for separating the spectra with overlapping peaks into individual peaks. The combination of them allows the analyzer to perform various analyses even by using the spectra obtained with proportional counters. The analysis of the elements whose atomic numbers are close to each other is also possible. The accuracy of measurement of plating thickness is about 0.2 to 2.0 μm, and that of solution composition is about 0.4 to 0.7 g/l. (Wakatsuki, Y.)

BETA SPECTRA. I. Negatrons spectra; ESPECTROS BETA. I. Espectros simples de negatrones

Energy Technology Data Exchange (ETDEWEB)

Grau Malonda, A; Garcia-Torano, E

1978-07-01

Using the Fermi theory of beta decay, the beta spectra for 62 negatrons emitters have been computed introducing a correction factor for unique forbidden transitions. These spectra are plotted vs. energy, once normal i sed, and tabulated with the related Fermi functions. The average and median energies are calculated. (Author)

Effect of etanercept in polymyalgia rheumatica: a randomized controlled trial

DEFF Research Database (Denmark)

Kreiner, Frederik; Galbo, Henrik

2010-01-01

To elucidate in polymyalgia rheumatica (PMR) the role of tumor necrosis factor (TNF) α and the therapeutic potential of blockade with soluble TNF-α receptor, we carried out the first randomized controlled trial with etanercept in PMR.......To elucidate in polymyalgia rheumatica (PMR) the role of tumor necrosis factor (TNF) α and the therapeutic potential of blockade with soluble TNF-α receptor, we carried out the first randomized controlled trial with etanercept in PMR....

Secure and interoperable communication infrastructures for PPDR organisations

Science.gov (United States)

Müller, Wilmuth; Marques, Hugo; Pereira, Luis; Rodriguez, Jonathan; Brouwer, Frank; Bouwers, Bert; Politis, Ilias; Lykourgiotis, Asimakis; Ladas, Alexandros; Adigun, Olayinka; Jelenc, David

2016-05-01

The growing number of events affecting public safety and security (PS&S) on a regional scale with potential to grow up to large scale cross border disasters puts an increased pressure on agencies and organisation responsible for PS&S. In order to respond timely and in an adequate manner to such events, Public Protection and Disaster Relief (PPDR) organisations need to cooperate, align their procedures and activities, share the needed information and be interoperable. Existing PPDR/PMR technologies such as TETRA, TETRAPOL or P25, do not currently provide broadband capability nor is expected such technologies to be upgraded in the future. This presents a major limitation in supporting new services and information flows. Furthermore, there is no known standard that addresses interoperability of these technologies. In this contribution the design of a next generation communication infrastructure for PPDR organisations which fulfills the requirements of secure and seamless end-to-end communication and interoperable information exchange within the deployed communication networks is presented. Based on Enterprise Architecture of PPDR organisations, a next generation PPDR network that is backward compatible with legacy communication technologies is designed and implemented, capable of providing security, privacy, seamless mobility, QoS and reliability support for mission-critical Private Mobile Radio (PMR) voice and broadband data services. The designed solution provides a robust, reliable, and secure mobile broadband communications system for a wide variety of PMR applications and services on PPDR broadband networks, including the ability of inter-system, interagency and cross-border operations with emphasis on interoperability between users in PMR and LTE.

Design spectra development considering short time histories

International Nuclear Information System (INIS)

Weiner, E.O.

1983-01-01

The need for generation of seismic acceleration histories to prescribed response spectra arises several ways in structural dynamics. For example, one way of obtaining floor spectra is to generate a history from a foundation spectra and then solve for the floor motion from which a floor spectrum can be obtained. Two separate programs, MODQKE and MDOF, were written to provide a capability of obtaining equipment spectra from design spectra. MODQKE generates or modifies acceleration histories to conform with design spectra pertaining to, say, a foundation. MDOF is a simple linear modal superposition program that solves for equipment support histories using the design spectra conforming histories as input. Equipment spectra, then, are obtained from the support histories using MODQKE

Resonance assignment of the NMR spectra of disordered proteins using a multi-objective non-dominated sorting genetic algorithm

International Nuclear Information System (INIS)

Yang, Yu; Fritzsching, Keith J.; Hong, Mei

2013-01-01

A multi-objective genetic algorithm is introduced to predict the assignment of protein solid-state NMR (SSNMR) spectra with partial resonance overlap and missing peaks due to broad linewidths, molecular motion, and low sensitivity. This non-dominated sorting genetic algorithm II (NSGA-II) aims to identify all possible assignments that are consistent with the spectra and to compare the relative merit of these assignments. Our approach is modeled after the recently introduced Monte-Carlo simulated-annealing (MC/SA) protocol, with the key difference that NSGA-II simultaneously optimizes multiple assignment objectives instead of searching for possible assignments based on a single composite score. The multiple objectives include maximizing the number of consistently assigned peaks between multiple spectra (“good connections”), maximizing the number of used peaks, minimizing the number of inconsistently assigned peaks between spectra (“bad connections”), and minimizing the number of assigned peaks that have no matching peaks in the other spectra (“edges”). Using six SSNMR protein chemical shift datasets with varying levels of imperfection that was introduced by peak deletion, random chemical shift changes, and manual peak picking of spectra with moderately broad linewidths, we show that the NSGA-II algorithm produces a large number of valid and good assignments rapidly. For high-quality chemical shift peak lists, NSGA-II and MC/SA perform similarly well. However, when the peak lists contain many missing peaks that are uncorrelated between different spectra and have chemical shift deviations between spectra, the modified NSGA-II produces a larger number of valid solutions than MC/SA, and is more effective at distinguishing good from mediocre assignments by avoiding the hazard of suboptimal weighting factors for the various objectives. These two advantages, namely diversity and better evaluation, lead to a higher probability of predicting the correct

Resonance assignment of the NMR spectra of disordered proteins using a multi-objective non-dominated sorting genetic algorithm.

Science.gov (United States)

Yang, Yu; Fritzsching, Keith J; Hong, Mei

2013-11-01

A multi-objective genetic algorithm is introduced to predict the assignment of protein solid-state NMR (SSNMR) spectra with partial resonance overlap and missing peaks due to broad linewidths, molecular motion, and low sensitivity. This non-dominated sorting genetic algorithm II (NSGA-II) aims to identify all possible assignments that are consistent with the spectra and to compare the relative merit of these assignments. Our approach is modeled after the recently introduced Monte-Carlo simulated-annealing (MC/SA) protocol, with the key difference that NSGA-II simultaneously optimizes multiple assignment objectives instead of searching for possible assignments based on a single composite score. The multiple objectives include maximizing the number of consistently assigned peaks between multiple spectra ("good connections"), maximizing the number of used peaks, minimizing the number of inconsistently assigned peaks between spectra ("bad connections"), and minimizing the number of assigned peaks that have no matching peaks in the other spectra ("edges"). Using six SSNMR protein chemical shift datasets with varying levels of imperfection that was introduced by peak deletion, random chemical shift changes, and manual peak picking of spectra with moderately broad linewidths, we show that the NSGA-II algorithm produces a large number of valid and good assignments rapidly. For high-quality chemical shift peak lists, NSGA-II and MC/SA perform similarly well. However, when the peak lists contain many missing peaks that are uncorrelated between different spectra and have chemical shift deviations between spectra, the modified NSGA-II produces a larger number of valid solutions than MC/SA, and is more effective at distinguishing good from mediocre assignments by avoiding the hazard of suboptimal weighting factors for the various objectives. These two advantages, namely diversity and better evaluation, lead to a higher probability of predicting the correct assignment for a

Opto-electrochemical spectroscopy of metals in aqueous solutions

International Nuclear Information System (INIS)

Habib, K.

2016-01-01

In the present investigation, holographic interferometry was utilized for the first time to determine the rate change of the electrical resistance of aluminium samples during the initial stage of anodisation processes in aqueous solution. In fact, because the resistance values in this investigation were obtained by holographic interferometry, electromagnetic method rather than electronic method, the abrupt rate change of the resistance was called electrical resistance–emission spectroscopy. The anodisation process of the aluminium samples was carried out by electrochemical impedance spectroscopy (EIS) in different sulphuric acid concentrations (1.0%–2.5% H 2 SO 4 ) at room temperature. In the meantime, the real time holographic interferometry was used to determine the difference between the electrical resistance of two subsequent values, dR, as a function of the elapsed time of the EIS experiment for the aluminium samples in 1.0%, 1.5%, 2.0%, and 2.5% H 2 SO 4 solutions. The electrical resistance–emission spectra of the present investigation represent a detailed picture of not only the rate change of the electrical resistance throughout the anodisation processes but also the spectra represent the rate change of the growth of the oxide films on the aluminium samples in different solutions. As a result, a new spectrometer was developed based on the combination of the holographic interferometry and electrochemical impedance spectroscopy for studying in situ the electrochemical behavior of metals in aqueous solutions.

Stilbazolium Merocyanine Dye Determination in Different Solutions, Concentrations and Colloids Using SERS

DEFF Research Database (Denmark)

Pajchrowski, Grzegorz; Abdali, Salim; Nørbygaard, Thomas

2006-01-01

Surface Enhanced Raman Scattering (SERS) measurements were carried out on stilbazolium merocyanine dye in methanol and pyridine solvents. Both solutions were measured in series of concentrations, covering a range of 5·10-5 M to 5·10-8 M. In these measurements Ag and Au colloids were used and the ......Surface Enhanced Raman Scattering (SERS) measurements were carried out on stilbazolium merocyanine dye in methanol and pyridine solvents. Both solutions were measured in series of concentrations, covering a range of 5·10-5 M to 5·10-8 M. In these measurements Ag and Au colloids were used...... report here on the success of using SERS to obtain Raman spectra of merocyanine dye at very low concentration in an attempt of new approach, which can be used for further investigations of the dye. The SERS spectra will here be reported and the results from different solutions, colloids, concentrations...

Tautomeric equilibrium of creatinine and creatininium cation in aqueous solutions explored by Raman spectroscopy and density functional theory calculations

International Nuclear Information System (INIS)

Gao, Jiao; Hu, Yongjun; Li, Shaoxin; Zhang, Yanjiao; Chen, Xue

2013-01-01

Highlights: ► The tautomeric equlibrium and behavior of creatinine in aqueous solutions have been firstly studied by means of Raman spectroscopy and theoretical calculations (DFT). ► As 7 water molecules are gradually aggregated around the creatinine, theoretical results show an excellent accordance with the experimental spectrum. ► Analysis of molecular electrostatic potential (MEP) for creatinine (two tautomers and one protonated form) could explain why typical experimental Raman spectra with different pH values have obvious discrepancies at the electrical level. -- Abstract: The Raman spectral studies of creatinine with pH dependence were performed to explore the effects of pH values on the Raman spectroscopy of creatinine. Firstly, we calculated vibrational spectra by DFT to derive the equilibrium geometries and protonated form of creatinine. Comparing simulated and observed Raman spectra of creatinine in aqueous solution at pH 2, it is found the theoretical predicted spectra agree well with those of the experiment while seven water molecules are aggregated around the creatinine. Additionally, the tautomeric equilibrium of creatinine in aqueous solutions was studied and two tautomers are found to coexist by comparing its experimental and calculated Raman spectra. A water dimer being used to solvate creatinine would make the thermodynamic energy favor convert from the imino tautomer to the amino tautomer. Besides, the molecular electrostatic potential (MEP) analysis of the creatinine further confirms their discrepancies of typical experimental Raman spectra at different pH values.

Statistical analysis and digital processing of the Mössbauer spectra

International Nuclear Information System (INIS)

Prochazka, Roman; Tucek, Jiri; Mashlan, Miroslav; Pechousek, Jiri; Tucek, Pavel; Marek, Jaroslav

2010-01-01

This work is focused on using the statistical methods and development of the filtration procedures for signal processing in Mössbauer spectroscopy. Statistical tools for noise filtering in the measured spectra are used in many scientific areas. The use of a pure statistical approach in accumulated Mössbauer spectra filtration is described. In Mössbauer spectroscopy, the noise can be considered as a Poisson statistical process with a Gaussian distribution for high numbers of observations. This noise is a superposition of the non-resonant photons counting with electronic noise (from γ-ray detection and discrimination units), and the velocity system quality that can be characterized by the velocity nonlinearities. The possibility of a noise-reducing process using a new design of statistical filter procedure is described. This mathematical procedure improves the signal-to-noise ratio and thus makes it easier to determine the hyperfine parameters of the given Mössbauer spectra. The filter procedure is based on a periodogram method that makes it possible to assign the statistically important components in the spectral domain. The significance level for these components is then feedback-controlled using the correlation coefficient test results. The estimation of the theoretical correlation coefficient level which corresponds to the spectrum resolution is performed. Correlation coefficient test is based on comparison of the theoretical and the experimental correlation coefficients given by the Spearman method. The correctness of this solution was analyzed by a series of statistical tests and confirmed by many spectra measured with increasing statistical quality for a given sample (absorber). The effect of this filter procedure depends on the signal-to-noise ratio and the applicability of this method has binding conditions

Statistical analysis and digital processing of the Mössbauer spectra

Science.gov (United States)

Prochazka, Roman; Tucek, Pavel; Tucek, Jiri; Marek, Jaroslav; Mashlan, Miroslav; Pechousek, Jiri

2010-02-01

This work is focused on using the statistical methods and development of the filtration procedures for signal processing in Mössbauer spectroscopy. Statistical tools for noise filtering in the measured spectra are used in many scientific areas. The use of a pure statistical approach in accumulated Mössbauer spectra filtration is described. In Mössbauer spectroscopy, the noise can be considered as a Poisson statistical process with a Gaussian distribution for high numbers of observations. This noise is a superposition of the non-resonant photons counting with electronic noise (from γ-ray detection and discrimination units), and the velocity system quality that can be characterized by the velocity nonlinearities. The possibility of a noise-reducing process using a new design of statistical filter procedure is described. This mathematical procedure improves the signal-to-noise ratio and thus makes it easier to determine the hyperfine parameters of the given Mössbauer spectra. The filter procedure is based on a periodogram method that makes it possible to assign the statistically important components in the spectral domain. The significance level for these components is then feedback-controlled using the correlation coefficient test results. The estimation of the theoretical correlation coefficient level which corresponds to the spectrum resolution is performed. Correlation coefficient test is based on comparison of the theoretical and the experimental correlation coefficients given by the Spearman method. The correctness of this solution was analyzed by a series of statistical tests and confirmed by many spectra measured with increasing statistical quality for a given sample (absorber). The effect of this filter procedure depends on the signal-to-noise ratio and the applicability of this method has binding conditions.

Generate floor response spectra, Part 2: Response spectra for equipment-structure resonance

International Nuclear Information System (INIS)

Li, Bo; Jiang, Wei; Xie, Wei-Chau; Pandey, Mahesh D.

2015-01-01

Highlights: • The concept of tRS is proposed to deal with tuning of equipment and structures. • Established statistical approaches for estimating tRS corresponding to given GRS. • Derived a new modal combination rule from the theory of random vibration. • Developed efficient and accurate direct method for generating floor response spectra. - Abstract: When generating floor response spectra (FRS) using the direct spectra-to-spectra method developed in the companion paper, probability distribution of t-response spectrum (tRS), which deals with equipment-structure resonance or tuning, corresponding to a specified ground response spectrum (GRS) is required. In this paper, simulation results using a large number of horizontal and vertical ground motions are employed to establish statistical relationships between tRS and GRS. It is observed that the influence of site conditions on horizontal statistical relationships is negligible, whereas the effect of site conditions on vertical statistical relationships cannot be ignored. Considering the influence of site conditions, horizontal statistical relationship suitable for all site conditions and vertical statistical relationships suitable for hard sites and soft sites, respectively, are established. The horizontal and vertical statistical relationships are suitable to estimate tRS for design spectra in USNRC R.G. 1.60 and NUREG/CR-0098, Uniform Hazard Spectra (UHS) in Western North America (WNA), or any GRS falling inside the valid coverage of the statistical relationship. For UHS with significant high frequency spectral accelerations, such as UHS in Central and Eastern North America (CENA), an amplification ratio method is proposed to estimate tRS. Numerical examples demonstrate that the statistical relationships and the amplification ratio method are acceptable to estimate tRS for given GRS and to generate FRS using the direct method in different practical situations.

Generate floor response spectra, Part 2: Response spectra for equipment-structure resonance

Energy Technology Data Exchange (ETDEWEB)

Li, Bo, E-mail: b68li@uwaterloo.ca; Jiang, Wei, E-mail: w46jiang@uwaterloo.ca; Xie, Wei-Chau, E-mail: xie@uwaterloo.ca; Pandey, Mahesh D., E-mail: mdpandey@uwaterloo.ca

2015-11-15

Highlights: • The concept of tRS is proposed to deal with tuning of equipment and structures. • Established statistical approaches for estimating tRS corresponding to given GRS. • Derived a new modal combination rule from the theory of random vibration. • Developed efficient and accurate direct method for generating floor response spectra. - Abstract: When generating floor response spectra (FRS) using the direct spectra-to-spectra method developed in the companion paper, probability distribution of t-response spectrum (tRS), which deals with equipment-structure resonance or tuning, corresponding to a specified ground response spectrum (GRS) is required. In this paper, simulation results using a large number of horizontal and vertical ground motions are employed to establish statistical relationships between tRS and GRS. It is observed that the influence of site conditions on horizontal statistical relationships is negligible, whereas the effect of site conditions on vertical statistical relationships cannot be ignored. Considering the influence of site conditions, horizontal statistical relationship suitable for all site conditions and vertical statistical relationships suitable for hard sites and soft sites, respectively, are established. The horizontal and vertical statistical relationships are suitable to estimate tRS for design spectra in USNRC R.G. 1.60 and NUREG/CR-0098, Uniform Hazard Spectra (UHS) in Western North America (WNA), or any GRS falling inside the valid coverage of the statistical relationship. For UHS with significant high frequency spectral accelerations, such as UHS in Central and Eastern North America (CENA), an amplification ratio method is proposed to estimate tRS. Numerical examples demonstrate that the statistical relationships and the amplification ratio method are acceptable to estimate tRS for given GRS and to generate FRS using the direct method in different practical situations.

Spectra of alkali atoms

International Nuclear Information System (INIS)

Santoso, Budi; Arumbinang, Haryono.

1981-01-01

Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

Sealing of Anodised Aluminium Alloys with Rare Earth Metal Salt Solutions

OpenAIRE

Mansfield, C.; Chen, F.; Breslin, Carmel B.; Dull, D.

1998-01-01

Boric‐sulfuric acid anodized (BSAA) aluminum alloys have been sealed in hot solutions of cerium or yttrium salts. For comparison, sealing has also been performed in the presently used dilute chromate solution, boiling water, and a cold nickel fluoride solution. The corrosion resistance of the sealed BSAA Al alloys Al 2024, Al 6061, and Al 7075 has been evaluated by recording impedance spectra during exposure in 0.5 N NaCl for 7 days. Shorter or longer exposure times have also been used depend...

A spectrophotometric readout for γ irradiated alanine solution - a dosimetric application

International Nuclear Information System (INIS)

Marzouk, Asma

2007-01-01

Alanine is a stable dosimeter of reference in its solid state. Its installation in solution as being a dosimetric system of routine remains very useful. A follow-up of the behaviour of the irradiated alanine solution with 15 kGy according to the concentration is carried out by UV-Visible spectrophotometry. The results obtained prove the difficulty in analytical studies of the radiolysis of aqueous solutions by optical absorption due to the ambiguous broad spectra of the species and the reaction products. (Author). 47 refs

Spectroscopic investigation of solutions temperature effect on structure of americium(3) complexes with ethylenediaminetetraacetate and hydroxyethylethylenediaminetriacetate

International Nuclear Information System (INIS)

Nikitenko, S.I.; Martynenko, L.I.; Pechurova, N.I.

1985-01-01

Temperature dependence of absorption band intensity in spectra of solutions AmA - and AmX, where A 4- - ethylenediaminetetraacetate, X 3- - hydroxyethyl ethylenediaminetriacetate, has been studied spectrophotometrically. It is detected, that with the increase in solution temperature in the range 25-86 deg C a redistribution of absorption band intensities in AmA - X and AmX spectra is observed. Spectrum of Am 3+ never varies in the studied temperature range. It is assumed, that the observed phenomenon is explained by the change in the structure of Am 3+ complexonates during solution heating. Values of ΔH of the processes of internal coordination sphere rebuilding are calculated: 3.3+-0.9 (AmA - ), 2.2+-0.8 (AmX) kJ/mol

Reconstruction of neutron spectra through neural networks

International Nuclear Information System (INIS)

Vega C, H.R.; Hernandez D, V.M.; Manzanares A, E.

2003-01-01

A neural network has been used to reconstruct the neutron spectra starting from the counting rates of the detectors of the Bonner sphere spectrophotometric system. A group of 56 neutron spectra was selected to calculate the counting rates that would produce in a Bonner sphere system, with these data and the spectra it was trained the neural network. To prove the performance of the net, 12 spectra were used, 6 were taken of the group used for the training, 3 were obtained of mathematical functions and those other 3 correspond to real spectra. When comparing the original spectra of those reconstructed by the net we find that our net has a poor performance when reconstructing monoenergetic spectra, this attributes it to those characteristic of the spectra used for the training of the neural network, however for the other groups of spectra the results of the net are appropriate with the prospective ones. (Author)

Discovery and characterization of 3000+ main-sequence binaries from APOGEE spectra

Science.gov (United States)

El-Badry, Kareem; Ting, Yuan-Sen; Rix, Hans-Walter; Quataert, Eliot; Weisz, Daniel R.; Cargile, Phillip; Conroy, Charlie; Hogg, David W.; Bergemann, Maria; Liu, Chao

2018-05-01

We develop a data-driven spectral model for identifying and characterizing spatially unresolved multiple-star systems and apply it to APOGEE DR13 spectra of main-sequence stars. Binaries and triples are identified as targets whose spectra can be significantly better fit by a superposition of two or three model spectra, drawn from the same isochrone, than any single-star model. From an initial sample of ˜20 000 main-sequence targets, we identify ˜2500 binaries in which both the primary and secondary stars contribute detectably to the spectrum, simultaneously fitting for the velocities and stellar parameters of both components. We additionally identify and fit ˜200 triple systems, as well as ˜700 velocity-variable systems in which the secondary does not contribute detectably to the spectrum. Our model simplifies the process of simultaneously fitting single- or multi-epoch spectra with composite models and does not depend on a velocity offset between the two components of a binary, making it sensitive to traditionally undetectable systems with periods of hundreds or thousands of years. In agreement with conventional expectations, almost all the spectrally identified binaries with measured parallaxes fall above the main sequence in the colour-magnitude diagram. We find excellent agreement between spectrally and dynamically inferred mass ratios for the ˜600 binaries in which a dynamical mass ratio can be measured from multi-epoch radial velocities. We obtain full orbital solutions for 64 systems, including 14 close binaries within hierarchical triples. We make available catalogues of stellar parameters, abundances, mass ratios, and orbital parameters.

Arsenic sulfide layers for dielectric reflection mirrors prepared from solution

Science.gov (United States)

Matějec, Vlastimil; Pedlikova, Jitka; BartoÅ, Ivo; Podrazký, Ondřej

2017-12-01

Chalcogenide materials due to high refractive indices, transparency in the mid-IR spectral region, nonlinear refractive indices, etc, have been employed as fibers and films in different photonic devices such as light amplifiers, optical regenerators, broadband radiation sources. Chalcogenide films can be prepared by physical methods as well as by solution-based techniques in which solutions of chalcogenides in amines are used. This paper presents results on the solution-based fabrication and optical characterization of single arsenic sulfide layers and multilayer stacks containing As2S3 layers together with porous silica layers coated on planar and fiber-optic substrates. Input As2S3 solutions for the layer fabrications were prepared by dissolving As2S3 powder in n-propylamine in a concentration of 0.50 mol/l. These solutions were applied on glass slides by dip-coating method and obtained layers were thermally treated in vacuum at temperatures up to 180 °C. Similar procedure was used for As2S3 layers in multilayer stacks. Such stacks were fabricated by repeating the application of one porous silica layer prepared by the sol-gel method and one As2S3 layer onto glass slides or silica fibers (a diameter of 0.3 mm) by using the dip-coating method. It has been found that the curing process of the applied layers has to be carefully controlled in order to obtain stacks with three pairs of such layers. Single arsenic and porous silica layers were characterized by optical microscopy, and by measuring their transmission spectra in a range of 200-2500 nm. Thicknesses and refractive indices were estimated from the spectra. Transmission spectra of planar multilayer stacks were measured, too. Interference bands have been determined from optical measurements on the multilayer stacks with a minimum transmittance of about 50% which indicates the possibility of using such stacks as reflecting mirrors.

Epidemiology of Polymyalgia Rheumatica 2000-2014 and Examination of Incidence and Survival Trends Over 45 Years: A Population-Based Study.

Science.gov (United States)

Raheel, Shafay; Shbeeb, Izzat; Crowson, Cynthia S; Matteson, Eric L

2017-08-01

To determine time trends in the incidence and survival of polymyalgia rheumatica (PMR) over a 15-year period in Olmsted County, Minnesota, and to examine trends in incidence of PMR in the population by comparing this time period to a previous incidence cohort from the same population base. All cases of incident PMR among Olmsted County, Minnesota residents in 2000-2014 were identified to extend the previous 1970-1999 cohort. Detailed review of all individual medical records was performed. Incidence rates were age- and sex-adjusted to the US white 2010 population. Survival rates were compared with the expected rates in the population of Minnesota. There were 377 incident cases of PMR during the 15-year study period. Of these, 64% were female and the mean age at incidence was 74.1 years. The overall age- and sex-adjusted annual incidence of PMR was 63.9 (95% confidence interval [95% CI] 57.4-70.4) per 100,000 population ages ≥50 years. Incidence rates increased with age in both sexes, but incidence fell after age 80 years. There was a slight increase in incidence of PMR in the recent time period compared to 1970-1999 (P = 0.063). Mortality among individuals with PMR was not significantly worse than that expected in the general population (standardized mortality ratio 0.70 [95% CI 0.57-0.85]). The incidence of PMR has increased slightly in the past 15 years compared to previous decades. Survivorship in patients with PMR is not worse than in the general population. © 2016, American College of Rheumatology.

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation.

Science.gov (United States)

Moix, Jeremy M; Ma, Jian; Cao, Jianshu

2015-03-07

A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

2012 Provisional classification criteria for polymyalgia rheumatica

DEFF Research Database (Denmark)

Dasgupta, Bhaskar; Cimmino, Marco A; Kremers, Hilal Maradit

2012-01-01

The objective of this study was to develop European League Against Rheumatism/American College of Rheumatology classification criteria for polymyalgia rheumatica (PMR). Candidate criteria were evaluated in a 6-month prospective cohort study of 125 patients with new-onset PMR and 169 non-PMR compa...

The support of the ultrasonography of the shoulder in the diagnosis of polymyalgia rheumatica with normal erythrocyte sedimentation rate

Directory of Open Access Journals (Sweden)

G. Frisone

2011-06-01

Full Text Available The Polymyalgia Rheumatica (PMR is a cronic inflammatory syndrome that affects the elderly population and whose diagnosis is mainly based on clinical criteria taking little advantage of the latest innovatory methods of diagnostic imaging, for instance ultrasonography. Although it is generally characterised by increasing of inflammation values as well as pain and stiffness on the shoulder and pelvic girdles, there is a significant percentage of patients with PMR whose erythrocyte sedimentation rate (ESR is normal; in this case to make a diagnosis is difficult. The purpose of our study is to demonstrate how useful ultrasound investigations on the shoulders joints could be in order to make a diagnosis of PMR, especially for those patients with atypical normal ESR. Our case control study included 23 patients with atypical PMR and 88 patients with standard symptomatic PMR; both groups underwent shoulder ultrasound scans before receiving steroid therapy. As it has been previously shown, the ultrasound method is able to detect distinctive aspects in the joints and tissues of the patients with PMR; so that we could find that 90% of the patients with PMR of both groups suffered from bilateral subdeltoid bursitis. This disorder is seldom found in healthy people and consequently its presence could be considered a useful diagnostic test/check for/of PMR independently from ESR values.

An RGB approach to extraordinary spectra

Science.gov (United States)

Grusche, Sascha; Theilmann, Florian

2015-09-01

After Newton had explained a series of ordinary spectra and Goethe had pointed out its complementary counterpart, Nussbaumer discovered a series of extraordinary spectra which are geometrically identical and colourwise analogous to Newton’s and Goethe’s spectra. To understand the geometry and colours of extraordinary spectra, the wavelength composition is explored with filters and spectroscopic setups. Visualized in a dispersion diagram, the wavelength composition is interpreted in terms of additive colour mixing. Finally, all spectra are simulated as the superposition of red, green, and blue images that are shifted apart. This RGB approach makes it easy to understand the complex relationship between wavelengths and colours.

Non-Hermitian systems of Euclidean Lie algebraic type with real energy spectra

International Nuclear Information System (INIS)

Dey, Sanjib; Fring, Andreas; Mathanaranjan, Thilagarajah

2014-01-01

We study several classes of non-Hermitian Hamiltonian systems, which can be expressed in terms of bilinear combinations of Euclidean–Lie algebraic generators. The classes are distinguished by different versions of antilinear (PT)-symmetries exhibiting various types of qualitative behaviour. On the basis of explicitly computed non-perturbative Dyson maps we construct metric operators, isospectral Hermitian counterparts for which we solve the corresponding time-independent Schrödinger equation for specific choices of the coupling constants. In these cases general analytical expressions for the solutions are obtained in the form of Mathieu functions, which we analyze numerically to obtain the corresponding energy spectra. We identify regions in the parameter space for which the corresponding spectra are entirely real and also domains where the PT symmetry is spontaneously broken and sometimes also regained at exceptional points. In some cases it is shown explicitly how the threshold region from real to complex spectra is characterized by the breakdown of the Dyson maps or the metric operator. We establish the explicit relationship to models currently under investigation in the context of beam dynamics in optical lattices. -- Highlights: •Different PT-symmetries lead to qualitatively different systems. •Construction of non-perturbative Dyson maps and isospectral Hermitian counterparts. •Numerical discussion of the eigenvalue spectra for one of the E(2)-systems. •Established link to systems studied in the context of optical lattices. •Setup for the E(3)-algebra is provided

Operator functions and localization of spectra

CERN Document Server

Gil’, Michael I

2003-01-01

"Operator Functions and Localization of Spectra" is the first book that presents a systematic exposition of bounds for the spectra of various linear nonself-adjoint operators in a Hilbert space, having discrete and continuous spectra. In particular bounds for the spectra of integral, differential and integro-differential operators, as well as finite and infinite matrices are established. The volume also presents a systematic exposition of estimates for norms of operator-valued functions and their applications.

Improving interpretation of infrared spectra for OM characterization by subtraction of spectra from incinerated samples

Science.gov (United States)

Ellerbrock, Ruth H.; Gerke, Horst H.; Leue, Martin

2017-04-01

Non-destructive methods such as diffuse reflectance infrared Fourier transform spectroscopy (DRIFT) have been applied to characterize organic matter (OM) at intact structural surfaces among others. However, it is often difficult to distinguish effects of organic components on DRIFT signal intensities from those of mineral components. The objective of this study was to re-evaluate DRIFT spectra from intact earthworm burrow walls and coated cracks to improve the interpretation of C-H and C=O bands. We compared DRIFT and transmission Fourier transform infrared (FTIR) spectra of entire samples that were from the same pedogenetic soil horizon, but different in mineral composition and texture (i.e., glacial till versus loess). Spectra of incinerated samples were subtracted from the original spectra. Transmission FTIR and DRIFT spectra were almost identical for entire soil samples. However, the DRIFT spectra were affected by the bulk mode bands (i.e., wavenumbers 2000 to 1700 cm-1) that affected spectral resolution and reproducibility. The ratios between C-H and C=O band intensities as indicator for OM quality obtained with DRIFT were smaller than those obtained from transmission FTIR. A spectral subtraction procedure was found to reduce effects of mineral absorption bands on DRIFT spectra allowing an improved interpretation. DRIFT spectroscopy as a non-destructive method for analyzing OM composition at intact surfaces in structured soils could be calibrated with information obtained with the more detailed transmission FTIR and complementary methods.

Comparison of the solution and crystal structures of staphylococcal nuclease with 13C and 15N chemical shifts used as structural fingerprints

International Nuclear Information System (INIS)

Cole, H.B.R.; Sparks, S.W.; Torchia, D.A.

1988-01-01

The authors report high-resolution 13 C and 15 N NMR spectra of crystalline staphylococcal nuclease (Nase) complexed to thymidine 3',5'-diphosphate and Ca 2+ . High sensitivity and resolution are obtained by applying solid-state NMR techniques-high power proton decoupling and cross-polarization magic angle sample spinning (CPMASS)-to protein samples that have been efficiently synthesized and labeled by an overproducing strain of Escherichia coli. A comparison of CPMASS and solution spectra of Nase labeled with either [methyl- 13 C]methionine or [ 15 ]valine shows that the chemical shifts in the crystalline and solution states are virtually identical. This result is strong evidence that the protein conformations in the solution and crystalline states are nearly the same. Because of the close correspondence of the crystal and solution chemical shifts, sequential assignments obtained in solution apply to the crystal spectra. It should therefore be possible to study the molecular structure and dynamics of many sequentially assigned atomic sites in Nase crystals. Similar experiments are applicable to the growing number of proteins that can be obtained from efficient expression systems

Processing Tritiated Water at the Savannah River Site: A Production-Scale Demonstration of a palladium membrane reactor

International Nuclear Information System (INIS)

Sessions, K

2004-01-01

The Palladium Membrane Reactor (PMR) process was installed in the Tritium Facilities at the Savannah River Site to perform a production-scale demonstration for the recovery of tritium from tritiated water adsorbed on molecular sieve (zeolite). Unlike the current recovery process that utilizes magnesium, the PMR offers a means to process tritiated water in a more cost effective and environmentally friendly manner. The design and installation of the large-scale PMR process was part of a collaborative effort between the Savannah River Site and Los Alamos National Laboratory. The PMR process operated at the Savannah River Site between May 2001 and April 2003. During the initial phase of operation the PMR processed thirty-four kilograms of tritiated water from the Princeton Plasma Physics Laboratory. The water was processed in fifteen separate batches to yield approximately 34,400 liters (STP) of hydrogen isotopes. Each batch consisted of round-the-clock operations for approximately nine days. In April 2003 the reactor's palladium-silver membrane ruptured resulting in the shutdown of the PMR process. Reactor performance, process performance and operating experiences have been evaluated and documented. A performance comparison between PMR and current magnesium process is also documented

Therapy of rheumatic polymyalgia: the pathophysiologic management

Directory of Open Access Journals (Sweden)

M.A. Cimino

2011-09-01

Full Text Available Polymyalgia rheumatica (PMR is an inflammatory syndrome affecting older people whose prevalence has increased in recent years. The suppression of the hypothalamic-pituitary-adrenal axis (HPA and ageing may contribute to the pathogenesis of PMR. Chronic stress (i.e. interpersonal, chronic infections etc. in elderly people may represent a risk factor for the development of PMR. In fact, elderly represent per se a condition of endocrine senescence including adrenal hypofunction, in addition chronic stress represents a further harmful stimulus to seriously compromise endogenous glucocorticoid production. Synovitis and vasculitis characterize the majority of the patients. Serum cytokine and steroidal hormone patterns suggest that patients with PMR have an intensive inflammatory reaction. As a matter of fact, glucocorticoids represent the most useful temporary “replacement” treatment during the active phase of PMR. The use of modified-release glucocorticoids that might induce higher levels during the night (circadian rhythms as in physiological conditions, will represent another important approach to optimize PMR treatment and reduce the side effects. Combination therapy between glucocorticoids and inhibitors of pro-inflammatory cytokines should be tested in large studies and early cases of PMR.

Are nanoscale ion aggregates present in aqueous solutions of guanidinium salts?

Science.gov (United States)

Hunger, Johannes; Niedermayer, Stefan; Buchner, Richard; Hefter, Glenn

2010-11-04

A detailed investigation using broadband dielectric relaxation spectroscopy (DRS) has been made of the aqueous solutions of guanidinium chloride and carbonate, GdmCl(aq) and Gdm₂CO₃(aq), at 25 °C. The spectra indicate that Gdm(+) ions, C(NH₂)₃(+), do not bind strongly to water nor are they hydrophobically hydrated; rather they appear to have a most unusual ability to dissolve in water without altering its dynamics. Although DRS is particularly sensitive to the presence of ion pairs, only weak ion pairing was detected in Gdm₂CO₃(aq) solutions and none at all in GdmCl(aq). Surprisingly, no evidence was found for the existence of the higher order homo- and heteroionic nanoscale aggregates that have been identified in recent years by Mason and co-workers using molecular dynamics simulations and neutron diffraction. Possible reasons for this discrepancy are discussed. The present DR spectra and other solution properties of GdmCl(aq) and Gdm₂CO₃(aq), such as apparent molar volumes and electrical conductivities, are shown to have strong similarities to those of the corresponding Na+ salts. However, such solutions also differ remarkably from their Na(+) analogues (and all other simple electrolytes in aqueous solution) in that their average water relaxation times correlate strongly with their bulk viscosities. The biological implications of the present results are briefly discussed.

Observed and theoretical spectra in the 10-100 A interval. [of solar spectra

Science.gov (United States)

Brown, W. A.; Bruner, M. E.; Acton, L. W.

1988-01-01

The soft X-ray spectra recorded in two sounding-rocket flights in 1982 and 1985 are compared with predicted spectra. The processed densitometer trace of the full spectrum is presented, together with the new spectrum from the 1985 experiment. The intensities of the lines are then compared with predictions.

The association between statin use and polymyalgia rheumatica/arteritis temporalis: Demonstrated by spontaneous reports and self-described case-reports

NARCIS (Netherlands)

De Jong, Hilda J.; Saldi, Siti R.; Klungel, Olaf H.; Vandebriel, Rob J.; Souverein, Patrick C.; Meyboom, Ron H.; Passier, Anneke; Van Loveren, Henk; Tervaert, Jan Willem Cohen

2011-01-01

Background: Two case reports of polymyalgia rheumatica (PMR) and one case-report of PMR and temporalis arteritis (AT) suggest that the use of statins may have triggered the development of these inflammatory rheumatic diseases. PMR is closely linked to the disease arteritis temporalis which makes it

Pulse radiolysis study of the intermediates formed in ionic liquids. Intermediate spectra in the p-terphenyl solution in the ionic liquid methyltributylammonium bis[(trifluoromethyl)sulfonyl]imide

International Nuclear Information System (INIS)

Grodkowski, J.; Kocia, R.; Mirkowski, J.

2006-01-01

Room temperature ionic liquids (Il) are non-volatile,and non-flammable and serve as good solvents for various reactions, mainly for g reen processing . To understand the effect of these solvents on the chemical reactions, the rate constants of several elementary reactions in ionic liquids have been studied by the pulse radiolysis technique. In this study, the formation of intermediates derived from p-terphenyl (Tp) in the ionic liquid methyl tributylammonium bis[(trifluoromethyl)sulfonyl] imide (R 4 NNTf 2 ) solutions have been studied by pulse radiolysis as a part of broader studies concerning CO 2 reduction. The registered spectra can be explained by CO 2 reaction with solvated and dry electrons thus eliminating one path of TP ·- formation. Some TP ·- are formed by reaction of excited TP *- states with Tea. Direct reactions involving Tp, TP ·- , CO 2 and CO 2 ·- are too slow to be observed in pulse radiolysis time scale

Crystal-chemical features of the solid solutions

Energy Technology Data Exchange (ETDEWEB)

Titov, V.V.; Kesler, Ya.A.; Gordeev, I.V.; Mozhaev, A.P.

1988-04-01

The unusual magnetic properties of the solid solutions of CuCr/sub 2/S/sub 4/ in Cu/sub 0.5/Mo/sub 0.5/Cr/sub 2/S/sub 4/ (M = Al, Ga, In) are closely related to the crystal chemistry of these compounds. Specimens for structural investigation were obtained by solid-phase synthesis in evacuated quartz capsules. X-ray phase analysis of all the compounds was made by the powder method in a DRON-1 diffractometer with Cu K..cap alpha.. filtered radiation. The experimental confirmation of the ordering of the cations in the tetrahedral sublattice of the investigated spinels was obtained by the authors from their IR absorption spectra taken in the range 400-33 cm/sup /minus/1/. The presence of seven intense absorption bands in the spectra of the specimens indicates that these materials belong to the space group F/anti/43m, i.e., that there is ordering in the A sublattice. Their investigation led them to the conclusion that in a number of cases the vibrational spectra of the crystals are more sensitive in the investigation of atomic ordering than the spectra of x-ray and neutron diffraction, in agreement with the theoretical predictions.

Selective nonspecific solvation under dielectric saturation and fluorescence spectra of dye solutions in binary solvents.

Science.gov (United States)

Bakhshiev, N G; Kiselev, M B

1991-09-01

The influence of selective nonspecific solvation on the fluorescence spectra of three substitutedN-methylphthalimides in a binary solvent system consisting of a nonpolar (n-heptane) and a polar (pyridine) component has been studied under conditions close to dielectric saturation. The substantially nonlinearity of the effect is confirmation that the spectral shifts of fluorescence bands depend on the number of polar solvent molecules involved in solvating the dye molecule. The measured fluorescence spectral shifts determined by substituting one nonpolar solvent molecula with a polar one in the proximity of the dye molecule agree quantitatively with the forecasts of the previously proposed semiempirical theory which describes this nonlinear solvation phenomenon.

Free radical formation in deoxyguanosine-5'-monophosphate γ-irradiated in frozen solution. A computer-assisted analysis of temperature-dependent ESR spectra

International Nuclear Information System (INIS)

Gregoli, S.; Olast, M.; Bertinchamps, A.

1977-01-01

Deoxyguanosine-5'-monophosphate (dGMP) was γ-irradiated at 77 K in frozen aqueous solution and then annealed in a stepwise fashion up to the melting point. During this process, the primary radicals formed in DGMP at 77 K are progressively converted into secondary radical species. This is observed as changes in the spectrum intensity and conformation. Computer-assisted analysis of these temperature-dependent spectra permitted us to identify the transient radical species involved and to draw up single-radical concentration kinetics vs temperature. The radiation chemical behavior of dGMP was found to be quite similar to that of dAMP, investigated previously. In both these purine derivatives, radical anions are converted into radicals of H-addition to C-8, and radical cations are converted into radicals of OH-addition to the same position. In dGMP, however, the cationic channel is only induced under certain experimental conditions (alkaline pH, presence of electron scavengers). At neutral pH, G + radicals are quite stable and finally become deactivated without being converted into secondary GOH radicals. Specific deuterium substitution at carbon C-8, and irradiation in H 2 O or in D 2 O, confirmed that both H + and OH - attachments do occur at C-8, and that both the H + and OH - groups come from the aqueous medium

Cognitive component of psychomotor retardation in unipolar and bipolar depression: Is verbal fluency a relevant marker? Impact of repetitive transcranial stimulation.

Science.gov (United States)

Thomas-Ollivier, Véronique; Foyer, Emmanuelle; Bulteau, Samuel; Pichot, Anne; Valriviere, Pierre; Sauvaget, Anne; Deschamps, Thibault

2017-09-01

In the literature, psychomotor retardation (PMR) is increasingly highlighted as a relevant marker for depression. Currently, we chose to focus on the fluency capacities as an evaluation of the frontal lobes functioning to reach a better understanding of cognitive and neurobiological mechanisms involved in PMR in depression. The aims of this study were: (i) to explore the cognitive component of PMR through the analysis of verbal fluency (VF) performance in unipolar and bipolar depression; and (ii) to examine whether a repetitive transcranial magnetic stimulation treatment could improve concomitantly the PMR and VF capacities, as a relevant marker characteristic of the cognitive component of PMR. Fifteen unipolar and 15 bipolar patients were compared to 15 healthy adults. Before treatment, the results showed VF deficits, particularly marked in the bipolar group. The investigation of the interplay between PMR, VF performance, Montgomery-Åsberg Depression Rating Scale scores, and Montreal Cognitive Assessment scores showed that the deficits in these various dimensions were not homogeneous. The absence of correlation between the psychomotor retardation scale (the French Retardation Rating Scale for Depression) and VF, and the correlation with MoCA raise the hypothesis of a more global cognitive impairment associated with PMR in the BD group. The repetitive transcranial magnetic stimulation treatment had a positive impact on depression, PMR, and fluency scores. Correlations between the Retardation Rating Scale for Depression and VF performances appeared after treatment, showing the cognitive role of psychomotor functioning in depression. Further analyses, including other cognitive measures in an objective evaluation of PMR, are required for a better understanding of these complex relationships. © 2017 The Authors. Psychiatry and Clinical Neurosciences © 2017 Japanese Society of Psychiatry and Neurology.

UV-VIS-spectroscopical investigations of the green solutions of nitrogen triiodide-1-pyridine in pyridine

International Nuclear Information System (INIS)

Kerbachi, R.; Minkwitz, R.; Engelhardt, U.

1984-01-01

Solid, crystalline nitrogen triiodide-1-pyridine has a polymeric structure similar to that of nitrogen triiodide-1-ammonia consisting of NI 4 tetrahedra linked to chains by common vertices. The solubility of both compounds in liquid ammonia is accomplished by a degradation of the chains involving protolysis equilibria with monoiodamine. UV-VIS-spectra of the green solutions of NI 3 pyridine in the aprotic solvent pyridine between -30 and -16 0 C and Raman-spectra of these solutions at -30 0 C or quenched with liquid nitrogen at -196 0 C show, that the chains are retained here at least to some extent. The solutions are instable even at low temperatures and decompose in a first order reaction yielding nitrogen and iodine. The halflife period at -16 0 C is 5 hours, at -30 0 C 20 hours. (author)

Plastocyanin conformation: an analysis of its near ultraviolet absorption and circular dichroic spectra

International Nuclear Information System (INIS)

Draheim, J.E.; Anderson, G.P.; Duane, J.W.; Gross, E.L.

1986-01-01

The near-ultraviolet absorption and circular dichroic spectra of plastocyanin are dependent upon the redox state, solution pH, and ammonium sulfate concentration. This dependency was observed in plastocyanin isolated from spinach, poplar, and lettuce. Removal of the copper atom also perturbed the near-ultraviolet spectra. Upon reduction there are increases in both extinction and ellipticity at 252 nm. Further increases at 252 nm were observed upon formation of apo plastocyanin eliminating charge transfer transitions as the cause. The spectral changes in the near-ultraviolet imply a flexible tertiary conformation for plastocyanin. There are at least two charge transfer transitions at ∼295-340 nm. One of these transitions is sensitive to low pH's and is attributed to the His 87 copper ligand. The redox state dependent changes observed in the near-ultraviolet spectra of plastocyanin are attenuated either by decreasing the pH to 5 or by increasing the ammonium sulfate concentration to 2.7 M. This attenuation cannot be easily explained by simple charge screening. Hydrophobic interactions probably play an important role in this phenomenon. The pH and redox state dependent conformational changes may play an important role in regulating electron transport

Actinide L-line ED-XRF and Hybrid K-edge Densitometer Spectra Processing

International Nuclear Information System (INIS)

Esbelin, E.

2015-01-01

The analysis laboratory in the CEA Atalante complex at Marcoule (France) performs numerous R and D studies carried out in glove-boxes or in hot cells. Most of the samples are measured in liquid phase, aqueous or organic. The concentration of the main actinides of interest (U, Np, Pu, Am and Cm) are determined by XRF in a hot cell via their L-line X-ray between 13 and 15 keV. In order to limit the counting rate of many radioactive emitters (X-ray and gamma emitters) in the analysis solution and the continuous spectrum, a graphite monochromator is placed between the sample and detector. Commercial or free, the software packages available for processing X-ray spectra are designed and dedicated to a specific instrument and/or do not take into account the specific feature of our system, in other words, the presence of a monochromator. Therefore, a new X-ray analysis software programme was developed for this particular system which takes into account matrix effects corrections. For sample with U and/or Pu in high concentrations, the hybrid K-edge densitometer is used. A new software programme was also developed. For K-edge densitometry spectra processing, no calibration process is used. Spectra processing is based on theoretical equation and uses XCOM database for mass attenuation coefficients. Measured spectra on K-edge densitometer of Rokkasho Safeguards Analytical Laboratory were processed with this software and a very good agreement was found with IDTIMS results. The new graphical user interface allows to manually correct the defined edge. For the XRF spectra processing, new algorithms are used to define the base line and to find/integrate peaks. With these two analytical devices in laboratory, U and Pu concentrations can be measured from 0.5 mg/l to several hundred of g/l. (author)

Design energy spectra for Turkey

OpenAIRE

López Almansa, Francisco; Yazgan, Ahmet Utku; Benavent Climent, Amadeo

2012-01-01

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 re...

Correlation Functions and Power Spectra

DEFF Research Database (Denmark)

Larsen, Jan

2006-01-01

The present lecture note is a supplement to the textbook Digital Signal Processing by J. Proakis and D.G. Manolakis used in the IMM/DTU course 02451 Digital Signal Processing and provides an extended discussion of correlation functions and power spectra. The definitions of correlation functions...... and spectra for discrete-time and continuous-time (analog) signals are pretty similar. Consequently, we confine the discussion mainly to real discrete-time signals. The Appendix contains detailed definitions and properties of correlation functions and spectra for analog as well as discrete-time signals....... It is possible to define correlation functions and associated spectra for aperiodic, periodic and random signals although the interpretation is different. Moreover, we will discuss correlation functions when mixing these basic signal types. In addition, the note include several examples for the purpose...

Pulse radiolysis of pyridine and methylpyridines in aqueous solutions

DEFF Research Database (Denmark)

Solar, S.; Getoff, N.; Sehested, K.

1993-01-01

The radicals formed from pyridine, 3-methylpyridine, 3,5-dimethylpyridine, 2,6-dimethylpyridine and 2,4,6-trimethylpyridine by attack of H, e(aq)-, OH and O.- in aqueous solutions were investigated by pulse radiolysis in the pH-range 1-13.8. The UV-vis. absorption spectra as well as the formation...

Study of absorption spectra for alkali and alkaline earth metal salts in flameless atomic absorption spectrometry using a carbon tube atomizer

International Nuclear Information System (INIS)

Yasuda, Seiji; Kakiyama, Hitoo

1975-01-01

Absorption spectra of various salts such as alkali metal salts, alkaline earth dichlorides, and ammonium halides were investigated and absorptions of some molecular species produced in the carbon tube were identified. The aqueous solution (20 μl) containing 1.0 mg/ml of each salt was placed in the carbon tube atomizer and heated in a similar manner to usual flameless atomic absorption method. D 2 -lamp was used as a continuous light source and argon gas was employed as an inert sheath gas. The spectra were obtained over the range of wavelength 200 to 350 nm. When alkali halides were feeded, the absorption spectra agreed with those of alkali halide vapors. Therefore, in such cases vapors of the alkali halides were probably produced by the sublimation or vaporization in the atomizer. The spectra of alkali perchlorates were considered to be those of alkali chlorides produced by the pyrolysis of the perchlorates in the atomizer. The absorptions of alkaline earth chlorides below 250 nm were probably due to their gaseous states. Sulfur dioxide was found to be produced by the pyrolysis of alkali sulfates, bisulfates and sulfites in the atomizer, Alkali phosphates and pyrophosphates gave almost identical spectra below 300 nm. Gamma band spectrum of nitrogen monoxide was observed from 200 to 240 nm during ashing at bout 330 0 C for alkali nitrates and nitrites. Ammonia vapor was produced from ammonium halides during drying at about 170 0 C. Although the absorptions of alkali carbonates and hydroxides were almost undetectable, the same spectra as those of alkali halides were observed by the addition of ammonium halides to the solutions of alkali compounds. This shows that alkali halides are produced in the atomizer by the addition of halide ions. (auth.)

Effects of molecular interactions and the existence of different molecular forms of sodium fluoresceinate in solutions

International Nuclear Information System (INIS)

Golubeva, N.G.

1989-01-01

The results of measurement of fluorescence and absorption spectra of sodium fluoresceinate (FLNa) in different solutions and blood plasma are presented. The influence of solvent nature, its polarity, medium concentration and acidity on frequency, intensity and shape of fluorescence and absorption lines was analyzed. A general medium effect on fluorescence line spectral absorption was calculated from Lippert's equation. The influence of specific interactions has been analyzed on the example of acid-base interactions and hydrogen bonds in two- and multicomponent solutions. Computer processing of the spectra obtained allows to separate some forms of existing fluorophor molecules and to get data on the dynamics of their changes in different solutions. A special attention was given to the analysis of absorption and fluorescence bands of FLNa at its interaction with different proteins and lipids in solutions. From the analysis of data obtained a number of conclusions was drawn on the state of fluophor at its interactions with biological media. (author)

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

Science.gov (United States)

Ikabata, Yasuhiro; Aiba, Risa; Iwanade, Toru; Nishizawa, Hiroaki; Wang, Feng; Nakai, Hiromi

2018-05-01

We report theoretical calculations of positron-electron annihilation spectra of noble gas atoms and small molecules using the nuclear orbital plus molecular orbital method. Instead of a nuclear wavefunction, the positronic wavefunction is obtained as the solution of the coupled Hartree-Fock or Kohn-Sham equation for a positron and the electrons. The molecular field is included in the positronic Fock operator, which allows an appropriate treatment of the positron-molecule repulsion. The present treatment succeeds in reproducing the Doppler shift, i.e., full width at half maximum (FWHM) of experimentally measured annihilation (γ-ray) spectra for molecules with a mean absolute error less than 10%. The numerical results indicate that the interpretation of the FWHM in terms of a specific molecular orbital is not appropriate.

Preparation and properties of organo(acetylacetonato)antimony(V) compounds

NARCIS (Netherlands)

Meinema, H.A.; Noltes, J.G.

Organo(acetylacetonato)antimony(V) compounds of the types R2SbCl2Acac, R4SbAcac, PhSbCl3Acac and Cl4SbAcac have been synthesized. The compounds are monomeric in solution. IR and PMR data of these compounds, which contain a chelated Acac ligand have been discussed. Ph2SbCl2Acac shows abnormal

Inhibiting effects of imidazole on copper corrosion in 1 M HNO3 solution

International Nuclear Information System (INIS)

Lee, Woo-Jin

2003-01-01

The present work deals with the inhibiting effects of imidazole on the pure copper (Cu) corrosion in 1 M HNO 3 solution analysing potentiodynamic polarisation curves, potentiostatic anodic current transient, AC impedance spectra and X-ray photoelectron spectra (XPS). By adding imidazole to HNO 3 solution, the polarisation curves showed decrease in the corrosion current and the cathodic current, suggesting that imidazole acts as an effective cathodic inhibitor to Cu corrosion. From the measured anodic current transients, it is inferred that the protective Cu-imidazole complex film is simultaneously formed with the Cu oxide in the presence of imidazole during the early stage of the anodic polarisation. Analysis of the AC impedance spectra revealed that the values of the charge transfer resistance R ct obtained in imidazole-containing HNO 3 solution were greater than that value in imidazole-free one and at the same time steadily increased with immersion time to the constant value. Contrarily, the capacitance value was abruptly lowered from the double layer capacitance C dl to the complex film capacitance C cf in the progress of immersion time. Furthermore, the Warburg coefficient σ value for the ion diffusion through the complex film was observed to increase with immersion time. This means that the Cu(N-OH) complex film becomes thicker during immersion in the HNO 3 solution with imidazole through the inward growth of the N-rich outer layer to the O-rich inner layer, as well validated by XPS. Based upon the experimental results, it is suggested that the Cu corrosion in 1 M HNO 3 solution is efficiently inhibited with the addition of imidazole by retarding both the charge transfer on cathodic sites of the Cu surface in the early stage of immersion time and the subsequent ion diffusion through the steadily growing complex film

Anomalous dependence of the lasing parameters of dye solutions on the spectrum of microsecond pump laser pulses

International Nuclear Information System (INIS)

Tarkovsky, V V; Kurstak, V Yu; Anufrik, S S

2003-01-01

The anomalous dependence of the lasing parameters of ethanol solutions of coumarin, rhodamine, oxazine, and laser dyes of other classes on the spectrum of microsecond pump laser pulses is found. The dependence is determined by the shape of the induced singlet - singlet absorption spectra and absorption spectra of short-lived photoproducts. The elucidation of the influence of these factors makes it possible to choose optimal pump spectra and to enhance the efficiency and stability of microsecond dye lasers. (active media)

Polyimide Prepregs With Improved Tack

Science.gov (United States)

Vanucci, R.

1987-01-01

Drape and tack improved without loss of strength. Composites made with PMR-15 (or equivalent) polyimides have gained acceptance as viable engineering materials for high-use-temperature applications. Acceptance due to both thermo-oxidative stability of PMR-15 (or equivalent) and ease which PMR-15 (or equivalent) prepreg materials processed into composite structures.

Cómo aumentar la actividad física de los niños durante el período del recreo en las escuelas

Directory of Open Access Journals (Sweden)

John J. Chin

2013-11-01

Full Text Available OBJETIVOS: Analizamos si la participación de las escuelas en el Programa de Mejoramiento del Recreo (PMR en la primavera del año 2011 estuvo asociada a tasas más altas de actividad física intensa en los niños. MÉTODOS: En el PMR, un coordinador dirige a los niños para que practiquen juegos adecuados para la edad a fin de aumentar su nivel de actividad física. Durante el recreo en 25 escuelas primarias públicas de la ciudad de Nueva York (15 participantes en el PMR, 10 no participantes en el PMR los investigadores observaron algunas áreas predeterminadas (n = 1 339 observaciones y registraron el número de niños que estaban sedentarios, caminando o muy activos. RESULTADOS: Tras el análisis estadístico con múltiples variables se encontró que la participación en el PMR era una variable predictiva significativa (P = 0,027 de la tasa de actividad física intensa (porcentaje de niños muy activos en las áreas de observación cuyas medias de los mínimos cuadrados fueron de 41% en las escuelas participantes en el PMR y de 27% en escuelas no participantes en el PMR. En las escuelas participantes en el PMR se siguió registrando una tasa significativamente superior incluso cuando el coordinador de juegos no estaba en el área de observación, lo que sugiere un cambio en la cultura del recreo en las escuelas que participan en este programa. CONCLUSIONES: La tasa de actividad física intensa en las escuelas participantes en el PMR fue 14 puntos porcentuales (o 52% superior a la tasa registrada en las escuelas no participantes en el PMR. Esta intervención de bajo costo podría ser un agregado valioso a las herramientas para combatir la obesidad infantil y podría valer la pena reproducirla en otros sitios.

Value of {sup 18}F-FDG PET/CT for therapeutic assessment of patients with polymyalgia rheumatica receiving tocilizumab as first-line treatment

Energy Technology Data Exchange (ETDEWEB)

Palard-Novello, X. [Brest University Hospital, Department of Nuclear Medicine, Brest Cedex (France); Querellou, S.; Abgral, R.; Salauen, P.Y. [Brest University Hospital, Department of Nuclear Medicine, Brest Cedex (France); Brest University, EA3878, GETBO, IFR148, Brest (France); Gouillou, M. [Institut National de la Sante et de la Recherche Medicale (INSERM), Clinical Investigation Centre (CIC) 1412, Brest (France); Saraux, A.; Devauchelle-Pensec, V. [Brest University Hospital, Department of Rheumatology, Brest (France); Brest University, EA 2216, ESPRI 29, Brest (France); Marhadour, T. [Brest University Hospital, Department of Rheumatology, Brest (France); Garrigues, F. [Brest University Hospital, Department of Radiology, Brest (France)

2016-04-15

To evaluate the use of {sup 18}F-FDG PET/CT for the assessment of tocilizumab (TCZ) as first-line treatment in patients with polymyalgia rheumatica (PMR). Patients with PMR were prospectively enrolled in a multicentre clinical trial assessing TCZ therapy (the TENOR trial). The patients underwent FDG PET/CT at baseline, after the first infusion of TCZ (TCZ 1) and after the last infusion of TCZ (TCZ 3). Responses to treatment were evaluated in terms of the PMR activity score (PMR-AS), and the C-reactive protein (CRP) and erythrocyte sedimentation rate (ESR) laboratory tests. Maximal standardized uptake value (SUVmax) was used for assessment of FDG uptake in regions usually affected in PMR (spinous processes, hips, shoulders, sternoclavicular region and ischial tuberosities). The Wilcoxon test was applied to evaluate the changes in parameters after the infusions and Spearman's rank correlation test was applied to assess the correlations between SUVmax and PMR-AS, CRP and ESR. Of 21 patients included in the trial, 18 were evaluated. The median bioclinical parameter values decreased after TCZ 1 (PMR-AS from 38.2 to 15.7, CRP from 65.2 to 0.4 mg/l and ESR from 49 to 6.5 mm; all p < 0.05) as did the median SUVmax (from 5.8 to 5.2; p < 0.05). All values also decreased after TCZ 3 (PMR-AS from 38.2 to 3.9, CRP from 65.2 to 0.2, ESR from 49 to 2, and SUVmax from 5.8 to 4.7; p < 0.05). In a region-based analysis, all SUVmax were significantly reduced after TCZ 3, except the values for the cervical spinous processes and shoulder regions. With regard to correlations, few significant differences were found between ∇SUVmax and the other parameters including ∇PMR-AS, ∇CRP and ∇ESR in the patient-based and region-based analysis. FDG uptake decreased significantly but moderately after TCZ therapy in PMR patients, and might reflect disease activity. (orig.)

Cómo aumentar la actividad física de los niños durante el período del recreo en las escuelas

Science.gov (United States)

Ludwig, David

2014-01-01

Objetivos. Analizamos si la participación de las escuelas en el Programa de Mejoramiento del Recreo (PMR) en la primavera del año 2011 estuvo asociada a tasas más altas de actividad física intensa en los niños. Métodos. En el PMR, un coordinador dirige a los niños para que practiquen juegos adecuados para la edad a fin de aumentar su nivel de actividad física. Durante el recreo en 25 escuelas primarias públicas de la ciudad de Nueva York (15 participantes en el PMR, 10 no participantes en el PMR) los investigadores observaron algunas áreas predeterminadas (n = 1 339 observaciones) y registraron el número de niños que estaban sedentarios, caminando o muy activos. Resultados. Tras el análisis estadístico con múltiples variables se encontró que la participación en el PMR era una variable predictiva significativa (P = 0,027) de la tasa de actividad física intensa (porcentaje de niños muy activos en las áreas de observación) cuyas medias de los mínimos cuadrados fueron de 41% en las escuelas participantes en el PMR y de 27% en escuelas no participantes en el PMR. En las escuelas participantes en el PMR se siguió registrando una tasa significativamente superior incluso cuando el coordinador de juegos no estaba en el área de observación, lo que sugiere un cambio en la cultura del recreo en las escuelas que participan en este programa. Conclusiones. La tasa de actividad física intensa en las escuelas participantes en el PMR fue 14 puntos porcentuales (o 52%) superior a la tasa registrada en las escuelas no participantes en el PMR. Esta intervención de bajo costo podría ser un agregado valioso a las herramientas para combatir la obesidad infantil y podría valer la pena reproducirla en otros sitios. PMID:24899455

Value of 18F-FDG PET/CT for therapeutic assessment of patients with polymyalgia rheumatica receiving tocilizumab as first-line treatment

International Nuclear Information System (INIS)

Palard-Novello, X.; Querellou, S.; Abgral, R.; Salauen, P.Y.; Gouillou, M.; Saraux, A.; Devauchelle-Pensec, V.; Marhadour, T.; Garrigues, F.

2016-01-01

To evaluate the use of 18 F-FDG PET/CT for the assessment of tocilizumab (TCZ) as first-line treatment in patients with polymyalgia rheumatica (PMR). Patients with PMR were prospectively enrolled in a multicentre clinical trial assessing TCZ therapy (the TENOR trial). The patients underwent FDG PET/CT at baseline, after the first infusion of TCZ (TCZ 1) and after the last infusion of TCZ (TCZ 3). Responses to treatment were evaluated in terms of the PMR activity score (PMR-AS), and the C-reactive protein (CRP) and erythrocyte sedimentation rate (ESR) laboratory tests. Maximal standardized uptake value (SUVmax) was used for assessment of FDG uptake in regions usually affected in PMR (spinous processes, hips, shoulders, sternoclavicular region and ischial tuberosities). The Wilcoxon test was applied to evaluate the changes in parameters after the infusions and Spearman's rank correlation test was applied to assess the correlations between SUVmax and PMR-AS, CRP and ESR. Of 21 patients included in the trial, 18 were evaluated. The median bioclinical parameter values decreased after TCZ 1 (PMR-AS from 38.2 to 15.7, CRP from 65.2 to 0.4 mg/l and ESR from 49 to 6.5 mm; all p < 0.05) as did the median SUVmax (from 5.8 to 5.2; p < 0.05). All values also decreased after TCZ 3 (PMR-AS from 38.2 to 3.9, CRP from 65.2 to 0.2, ESR from 49 to 2, and SUVmax from 5.8 to 4.7; p < 0.05). In a region-based analysis, all SUVmax were significantly reduced after TCZ 3, except the values for the cervical spinous processes and shoulder regions. With regard to correlations, few significant differences were found between ∇SUVmax and the other parameters including ∇PMR-AS, ∇CRP and ∇ESR in the patient-based and region-based analysis. FDG uptake decreased significantly but moderately after TCZ therapy in PMR patients, and might reflect disease activity. (orig.)

Components of Program for Analysis of Spectra and Their Testing

Directory of Open Access Journals (Sweden)

Ivan Taufer

2013-11-01

Full Text Available The spectral analysis of aqueous solutions of multi-component mixtures is used for identification and distinguishing of individual componentsin the mixture and subsequent determination of protonation constants and absorptivities of differently protonated particles in the solution in steadystate (Meloun and Havel 1985, (Leggett 1985. Apart from that also determined are the distribution diagrams, i.e. concentration proportions ofthe individual components at different pH values. The spectra are measured with various concentrations of the basic components (one or severalpolyvalent weak acids or bases and various pH values within the chosen range of wavelengths. The obtained absorbance response area has to beanalyzed by non-linear regression using specialized algorithms. These algorithms have to meet certain requirements concerning the possibility ofcalculations and the level of outputs. A typical example is the SQUAD(84 program, which was gradually modified and extended, see, e.g., (Melounet al. 1986, (Meloun et al. 2012.

Mathematical treatment of digitalized spectra of the neutron diffractometer for microcomputer; Tratamiento matematico de espectros digitalizados del difractometro de neutrones para microcomputadora

Energy Technology Data Exchange (ETDEWEB)

Macias B, L R

1991-06-15

For the study of materials by means of diffraction, it is required in the first place that the sample is a crystalline material so that the diffraction is possible and the digitized spectra of corresponding diffraction can be generated. This spectra, for any type of study consists of a great number of readings (counting or counts per second Cps) that of some way are related to a determined angle to be able to reproduce a diagram that will be evaluated to conclude the study according to it is. Since the evaluation will depend on the angular readings that are carried out in the mentioned spectra, it is required of a good definition of the curves for its angular reading. Well-known the problem of the no enough definition of the spectra to be able to carry out the angular reading, it was proceeds to outline a possible solution which consists on making a mathematical treatment to the spectra with the purpose of being able to define the angular positions of interest and to correct some operation factors that appear in the spectra. (Author)

Influence of spin and charge fluctuations on spectra of the two-dimensional Hubbard model

Science.gov (United States)

Sherman, A.

2018-05-01

The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions , temperatures and electron concentrations with t the intersite hopping constant. For all considered U the system exhibits a transition to the long-range antiferromagnetic order at . At the same time no indication of charge ordering is observed. Obtained solutions agree satisfactorily with results of other approaches and obey moments sum rules. In the considered region of the U-T plane, the curve separating metallic solutions passes from at the highest temperatures to U  =  2t at for half-filling. If only short-range fluctuations are allowed for the remaining part of this region is occupied by insulating solutions. Taking into account long-range fluctuations leads to strengthening of maxima tails, which transform a part of insulating solutions into bad-metal states. For low T, obtained results allow us to trace the gradual transition from the regime of strong correlations with the pronounced four-band structure and well-defined Mott gap for to the Slater regime of weak correlations with the spectral intensity having a dip along the boundary of the magnetic Brillouin zone due to an antiferromagnetic ordering for . For and doping leads to the occurrence of a pseudogap near the Fermi level, which is a consequence of the splitting out of a narrow band from a Hubbard subband. Obtained spectra feature waterfalls and Fermi arcs, which are similar to those observed in hole-doped cuprates.

VizieR Online Data Catalog: Local interstellar spectra of cosmic-ray species (Boschini+, 2017)

Science.gov (United States)

Boschini, M. J.; Torre, S. D.; Gervasi, M.; Grandi, D.; Johannesson, G.; Kachelriess, M.; La Vacca, G.; Masi, N.; Moskalenko, I. V.; Orlando, E.; Ostapchenko, S. S.; Pensotti, S.; Porter, T. A.; Quadrani, L.; Rancoita, P. G.; Rozza, D.; Tacconi, M.

2017-11-01

Local interstellar spectra (LIS) for protons, helium, and antiprotons are built using the most recent experimental results combined with state-of-the-art models for propagation in the Galaxy and heliosphere. Two propagation packages, GALPROP and HelMod, are combined to provide a single framework that is run to reproduce direct measurements of cosmic-ray (CR) species at different modulation levels and at both polarities of the solar magnetic field. To do so in a self-consistent way, an iterative procedure was developed, where the GALPROP LIS output is fed into HelMod, providing modulated spectra for specific time periods of selected experiments to compare with the data; the HelMod parameter optimization is performed at this stage and looped back to adjust the LIS using the new GALPROP run. The parameters were tuned with the maximum likelihood procedure using an extensive data set of proton spectra from 1997 to 2015. The proposed LIS accommodate both the low-energy interstellar CR spectra measured by Voyager 1 and the high-energy observations by BESS, Pamela, AMS-01, and AMS-02 made from the balloons and near-Earth payloads; it also accounts for Ulysses counting rate features measured out of the ecliptic plane. The found solution is in a good agreement with proton, helium, and antiproton data by AMS-02, BESS, and PAMELA in the whole energy range. (3 data files).

Qualitative and quantitative validation of the SINBAD code on complex HPGe gamma-ray spectra

Energy Technology Data Exchange (ETDEWEB)

Rohee, E.; Coulon, R.; Normand, S.; Carrel, F. [CEA, LIST, Laboratoire Capteurs et Architectures electroniques, F-91191 Gif-sur-Yvette, (France); Dautremer, T.; Barat, E.; Montagu, T. [CEA, LIST, Laboratoire Modelisation, Simulation et Systemes, F-91191 Gif-sur-Yvette, (France); Jammes, C. [CEA/DEN/SPEx/LDCI, Centre de Cadarache, F-13109 Saint-Paul-lez-Durance, (France)

2015-07-01

Radionuclides identification and quantification is a serious concern for many applications as safety or security of nuclear power plant or fuel cycle facility, CBRN risk identification, environmental radioprotection and waste measurements. High resolution gamma-ray spectrometry based on HPGe detectors is a performing solution for all these topics. During last decades, a great number of software has been developed to improve gamma spectra analysis. However, some difficulties remain in the analysis when photoelectric peaks are folded together with a high ratio between theirs amplitudes, when the Compton background is much larger compared to the signal of a single peak and when spectra are composed of a great number of peaks. This study deals with the comparison between conventional methods in radionuclides identification and quantification and the code called SINBAD ('Spectrometrie par Inference Non parametrique Bayesienne Deconvolutive'). For many years, SINBAD has been developed by CEA LIST for unfolding complex spectra from HPGe detectors. Contrary to conventional methods using fitting procedures, SINBAD uses a probabilistic approach with Bayesian inference to describe spectrum data. This conventional fitting method founded for example in Genie 2000 is compared with the nonparametric SINBAD approach regarding some key figures of merit as the peak centroid evaluation (identification) and peak surface evaluation (quantification). Unfriendly cases are studied for nuclides detection with closed gamma-rays energies and high photoelectric peak intensity differences. Tests are performed with spectra from the International Atomic Energy Agency (IAEA) for gamma spectra analysis software benchmark and with spectra acquired at the laboratory. Results show that SINBAD and Genie 2000 performances are quite similar with sometimes best results for SINBAD with the important difference that to achieve same performances the nonparametric method is user-friendly compared

Different spectra with the same neutron source

International Nuclear Information System (INIS)

Vega C, H. R.; Ortiz R, J. M.; Hernandez D, V. M.; Martinez B, M. R.; Hernandez A, B.; Ortiz H, A. A.; Mercado, G. A.

2010-01-01

Using as source term the spectrum of a 239 Pu-Be source several neutron spectra have been calculated using Monte Carlo methods. The source term was located in the centre of spherical moderators made of light water, heavy water and polyethylene of different diameters. Also a 239 Pu-Be source was used to measure its neutron spectrum, bare and moderated by water. The neutron spectra were measured at 100 cm with a Bonner spheres spectrometer. Monte Carlo calculations were used to calculate the neutron spectra of bare and water-moderated spectra that were compared with those measured with the spectrometer. Resulting spectra are similar to those found in power plants with PWR, BWR and Candu nuclear reactors. Beside the spectra the dosimetric features were determined. Using moderators and a single neutron source can be produced neutron spectra alike those found in workplaces, this neutron fields can be utilized to calibrate neutron dosimeters and area monitors. (Author)

Deconvolution of Positrons' Lifetime spectra

International Nuclear Information System (INIS)

Calderin Hidalgo, L.; Ortega Villafuerte, Y.

1996-01-01

In this paper, we explain the iterative method previously develop for the deconvolution of Doppler broadening spectra using the mathematical optimization theory. Also, we start the adaptation and application of this method to the deconvolution of positrons' lifetime annihilation spectra

Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine

International Nuclear Information System (INIS)

Allan, M.; Regeta, K.; Gorfinkiel, J.D.; Masin, Z.; Grimme, S.; Bannwarth, C.

2016-01-01

The article briefly reviews three subjects recently investigated in Fribourg: 1) electron collisions with surfaces of ionic liquids, 2) two-dimensional (2D) electron energy loss spectra and 3) resonances in absolute cross sections for electronic excitation of unsaturated compounds. Electron energy loss spectra of four ionic liquids revealed a number of excited states, including triplet states. A solution of a dye in an ionic liquid showed an energy-loss band of the solute, but not in all ionic liquids. 2D spectra reveal state-to-state information (given resonance to given final state) and are shown to be an interesting means to gain insight into dynamics of nuclear motion in resonances. Absolute cross sections for pyrimidine are reported as a function of scattering angle and as a function of electron energy. They reveal resonant structure which was reproduced very nicely by R-matrix calculations. The calculation provided an assignment of the resonances which reveals common patterns in compounds containing double bonds. (authors)

Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study

Science.gov (United States)

Kumar, Arun; Sudarkodi, V.; Parandekar, Priya V.; Sinha, Nishant K.; Prakash, Om; Nair, Nisanth N.; Basu, Sumit

2018-04-01

Titanium, due to its high strength to weight ratio and polyimides, due to their excellent thermal stability are being increasingly used in aerospace applications. We investigate the bonding between a (110) rutile substrate and a popular commercial polyimide, PMR-15, starting from the known atomic structure of the rutile substrate and the architecture of the polymer. First, the long PMR-15 molecule is divided into four fragments and an all-atom non-bonded forcefield governing the interaction between PMR-15 and a rutile substrate is developed. To this end, parameters of Buckingham potential for interaction between each atom in the fragments and the rutile surface are fitted, so as to ensure that the sum of non-bonded and electrostatic interaction energy between the substrate and a large number of configurations of each fragment, calculated by the quantum mechanical route and obtained from the fitted potential, is closely matched. Further, two coarse grained models of PMR-15 are developed—one for interaction between two coarse grained PMR-15 molecules and another for that between a coarse grained PMR-15 and the rutile substrate. Molecular dynamics simulations with the coarse grained models yields a traction separation law—a very useful tool for conducting continuum level finite element simulations of rutile-PMR-15 joints—governing the normal separation of a PMR-15 block from a flat rutile substrate. Moreover, detailed information about the affinity of various fragments to the substrate are also obtained. In fact, though the separation energy between rutile and PMR-15 turns out to be rather low, our analysis—with merely the molecular architecture of the polyimide as the starting point—provides a scheme for in-silico prediction of adhesion energies for new polyimide formulations.

Early onset polymyalgia rheumatica: two rare cases under age of 50

International Nuclear Information System (INIS)

Park, Jinyoung; Sung, Duk Hyun

2017-01-01

Polymyalgia rheumatica (PMR) is almost an exclusive disease of adults over the age of 50, and only a few cases have been reported. Two 46-year-old females visited our locomotor pain clinic with multiple joint pain with increased acute phase reactants. Rheumatologic markers, and HLA-B27 were checked. Serum protein electrophoresis and serum immunofixation electrophoresis, imaging studies including plane image, sonography, and magnetic resonance image was done. "1"8F-Fludeoxyglucose positron emission tomography/computed tomography (FDG-PET/CT) showed characteristic findings of PMR, without evidences of sacroiliitis. Since PMR can develop in mid 40s, a high index of suspicion is necessary in younger patients presenting the bilateral pain in shoulders, hips, and back, with elevated acute phase reactants. Furthermore, in addition to the previous case reports, FDG-PET/CT is helpful in making early differential diagnosis of PMR in patients under the age of 50. Here we present two cases of PMR onset in the mid-40s emphasizing the importance of diagnostic imaging for early differential diagnosis in PMR. (orig.)

Early onset polymyalgia rheumatica: two rare cases under age of 50

Energy Technology Data Exchange (ETDEWEB)

Park, Jinyoung [Yonsei University College of Medicine, Department of Rehabilitation Medicine, Gangnam Severance Hospital, Rehabilitation Institute of Neuromuscular Disease, Seoul (Korea, Republic of); Sung, Duk Hyun [Samsung Medical Center, Department of Physical and Rehabilitation Medicine, Sungkyunkwan University School of Medicine, Gangnam-gu, Seoul (Korea, Republic of)

2017-06-15

Polymyalgia rheumatica (PMR) is almost an exclusive disease of adults over the age of 50, and only a few cases have been reported. Two 46-year-old females visited our locomotor pain clinic with multiple joint pain with increased acute phase reactants. Rheumatologic markers, and HLA-B27 were checked. Serum protein electrophoresis and serum immunofixation electrophoresis, imaging studies including plane image, sonography, and magnetic resonance image was done. {sup 18}F-Fludeoxyglucose positron emission tomography/computed tomography (FDG-PET/CT) showed characteristic findings of PMR, without evidences of sacroiliitis. Since PMR can develop in mid 40s, a high index of suspicion is necessary in younger patients presenting the bilateral pain in shoulders, hips, and back, with elevated acute phase reactants. Furthermore, in addition to the previous case reports, FDG-PET/CT is helpful in making early differential diagnosis of PMR in patients under the age of 50. Here we present two cases of PMR onset in the mid-40s emphasizing the importance of diagnostic imaging for early differential diagnosis in PMR. (orig.)

A microprocessor card software server to support the Quebec health microprocessor card project.

Science.gov (United States)

Durant, P; Bérubé, J; Lavoie, G; Gamache, A; Ardouin, P; Papillon, M J; Fortin, J P

1995-01-01

The Quebec Health Smart Card Project is advocating the use of a memory card software server[1] (SCAM) to implement a portable medical record (PMR) on a smart card. The PMR is viewed as an object that can be manipulated by SCAM's services. In fact, we can talk about a pseudo-object-oriented approach. This software architecture provides a flexible and evolutive way to manage and optimize the PMR. SCAM is a generic software server; it can manage smart cards as well as optical (laser) cards or other types of memory cards. But, in the specific case of the Quebec Health Card Project, SCAM is used to provide services between physicians' or pharmacists' software and IBM smart card technology. We propose to expose the concepts and techniques used to provide a generic environment to deal with smart cards (and more generally with memory cards), to obtain a dynamic an evolutive PMR, to raise the system global security level and the data integrity, to optimize significantly the management of the PMR, and to provide statistic information about the use of the PMR.

Derivative spectrophotometry applied to solutions of complex composition

International Nuclear Information System (INIS)

Perfil'ev, V.A.

1986-01-01

The authors consider not only the basic principles of derivative spectrophotometry but also survey the data on its use in research on the properties of materials, the compositions of compounds, and the structures of complex chemical systems. Recording methods by which derivative spectra can be generated include descriptions of electronic differentiation, computer spectrum differentiation, wavelength modulation, and the two-way derivative method. A section on the advantages of derivative spectrophotometry presents a discussion on features enabling one to determine various substances from their characteristic absorption spectra without performing complicated operations to isolate or separate the components. Other topics include research on the structures of substances and metal-ion complexing in solutions, derivative spectrophotometry in gas analysis, gas determination, and determining organic and compounds

Comparison between simplified load spectra in accordance with Germanische Lloyd guidelines, and load spectra derived from time domain simulations

Energy Technology Data Exchange (ETDEWEB)

Rees, M [Aerodyn Energiesysteme gmbH, Rendsburg (Germany)

1996-09-01

The Germanische Lloyd guideline allows calculations of load spectra in two fundamentally different ways. In the case of the so-called `simplified load spectra` the maximum amplitude of fluctuation of a load component is formed as {+-}75% of the average value of the purely aerodynamic loads of this component at rated wind conditions, together with an overlay of mass-related loads. The second method allowed in the GL guideline is the calculation of load spectra from simulation results in the time domain. For a number of average wind speeds the time-dependent characteristics of the load components are calculated taking account of the natural spatial turbulence of the wind. These are converted into load spectra using the rainflow method. In a parametric study the load spectra are calculated according to both methods and compared. The calculations are performed for turbines with rated powers of 100 kW to 2000 kW, with two and three blades, and also for stall-controlled and pitch-controlled turbines. The calculated load spectra are compared with each by means of 1 P fatigue equivalent load spectra. The influence of individual parameters is presented, as is the validity of the simplified load spectra. (au)

Intermolecular interactions in aqueous solutions of gallic acid at 296-306 K according to spectrofluorimetry and densimetry data

Science.gov (United States)

Grigoryan, K. R.; Sargsyan, L. S.

2015-12-01

Features of intermolecular interactions in aqueous solutions of gallic acid (GA) are studied by means of densimetry and fluorescence spectroscopy (intrinsic fluorescence, 2D spectra, and excitation/ emission matrix fluorescence spectra, 3D) at 296.15, 301.15, and 306.15 K in the concentration range of 5.88 × 10-4-5.88 × 10-2 mol L-1. It is shown by analyzing the concentration and temperature dependences of the apparent molar volumes and fluorescence parameters of GA that the equilibrium between nonassociated and associated species in the solution and the hydration of these species undergo changes.

Aspartic acid interaction with cobalt(II) in dilute aqueous solution: A 57Co emission Mössbauer spectroscopic study

International Nuclear Information System (INIS)

Kamnev, Alexander A.; Tugarova, Anna V.; Kovács, Krisztina; Homonnay, Zoltan; Kuzmann, Erno; Vértes, Attila

2012-01-01

Emission ( 57 Co) Mössbauer spectra of the aspartic acid— 57 CoCl 2 system were measured at T = 80 K in frozen aqueous solution and in the form of a dried residue of this solution. The Mössbauer spectra, besides a weak contribution from after-effects, showed two Fe 2 +  /Co 2 +  components which were ascribed to octahedrally and tetrahedrally coordinated 57 Co II microenvironments in the Asp–cobalt(II) complex. This dual coordination mode may be due to the involvement of the second terminal carboxylic group of aspartic acid in the coordination sphere of Co.

Aspartic acid interaction with cobalt(II) in dilute aqueous solution: A {sup 57}Co emission Moessbauer spectroscopic study

Energy Technology Data Exchange (ETDEWEB)

Kamnev, Alexander A.; Tugarova, Anna V. [Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences (Russian Federation); Kovacs, Krisztina; Homonnay, Zoltan, E-mail: homonnay@ludens.elte.hu; Kuzmann, Erno; Vertes, Attila [Eoetvoes Lorand University, Institute of Chemistry (Hungary)

2012-03-15

Emission ({sup 57}Co) Moessbauer spectra of the aspartic acid-{sup 57}CoCl{sub 2} system were measured at T = 80 K in frozen aqueous solution and in the form of a dried residue of this solution. The Moessbauer spectra, besides a weak contribution from after-effects, showed two Fe{sup 2 + }/Co{sup 2 + } components which were ascribed to octahedrally and tetrahedrally coordinated {sup 57}Co{sup II} microenvironments in the Asp-cobalt(II) complex. This dual coordination mode may be due to the involvement of the second terminal carboxylic group of aspartic acid in the coordination sphere of Co.

Lumbar interspinous bursitis in active polymyalgia rheumatica.

Science.gov (United States)

Salvarani, Carlo; Barozzi, Libero; Boiardi, Luigi; Pipitone, Nicolò; Bajocchi, Gian Luigi; Macchioni, Pier Luigi; Catanoso, Mariagrazia; Pazzola, Giulia; Valentino, Massimo; De Luca, Carlo; Hunder, Gene G

2013-01-01

To evaluate the inflammatory involvement of lumbar interspinous bursae in patients with polymyalgia rheumatica (PMR) using magnetic resonance imaging (MRI). Ten consecutive, untreated new patients with PMR and pain in the shoulder and pelvic girdles were investigated. Seven patients with spondyloarthritis (4 with psoriatic spondyloarthrits, one with entheropatic spondyloarthritis, and 2 with ankylosing spondylitis) as well as 2 patients with spinal osteoarthritis and 2 patients with rheumatoid arthritis with lumbar pain served as controls. MRI of lumbar spine was performed in all PMR patients and controls. Nine patients (5 PMR patients and 4 controls) also had MRI of the thoracic spine. MRI evidence of interspinous lumbar bursitis was found in 9/10 patients with PMR and in 5/11 controls. A moderate to marked (grade ≥2 on a semiquantitative 0-3 scale) lumbar bursitis occurred significantly more frequently in patients with PMR than in control patients (60% vs. 9%, p=0.020). In most of the patients and controls lumbar bursitis was found at the L3-L5 interspaces. Only 2 patients had bursitis at a different level (one patient had widespread lumbar bursitis, and one control at L2-L4). No interspinous bursitis was demonstrated by MRI of the thoracic spine in patients and controls. Inflammation of lumbar bursae may be responsible for the low back pain reported by patients with PMR. The prominent inflammatory involvement of bursae including those of the lumbar spine supports the hypothesis that PMR may be a disorder affecting predominantly extra-articular synovial structures.

The anti-perinuclear factor (APF) and the rheumatoid factor (RF) in polymyalgia rheumatica and rheumatoid arthritis

International Nuclear Information System (INIS)

Nicholls, D.W.; Yee, R.; Harrison, A.A.

2000-01-01

Full text: Polymyalgia rheumatica (PMR) and rheumatoid arthritis (RA) are clinical diagnoses that may be difficult to differentiate in the elderly RA can present with a polymyatgic onset, and the manifestations of PMR include peripheral synovitis. HLA DR4 alleles are over-represented in both diseases The APF is a serum antibody against profilaggrins which is detected by binding to cytoplasmic granules in buccal mucosal cells It is found in a high percentage (78%) Of both seropositive and seronegative rheumatoid arthritis patients. We studied the APF in 17 patients with PMR (by Hunder criteria). 13 age and sex matched patients with RA (by ACR criteria) and 10 healthy controls, to see whether the presence of APF could help distinguish PMR from RA. APF was assayed using a standard buccal mucosal cell-based immunofluorescence technique Rheumatoid factor was measured by latex agglutination and by ELISA. 11/13 (85%) Of the RA patients were APF positive, of which 6/11 (55%) were strongly positive. 13/17 (76%) Of the PMR patients were positive but none of these were strongly positive Of the controls 2/10 (20%) were positive. APF had a sensitivity of 87% and specificity of 67% for PMR and a sensitivity of 85% and specificity of 80% for RA. The combination of an APF and an RA latex test resulted in a sensitivity of 82% and specificity of 0% for RA patients. We conclude that the presence of APF does not distinguish RA from PMR. This study provides additional evidence that RA and PMR are related diseases

Structure of high-resolution NMR spectra

CERN Document Server

Corio, PL

2012-01-01

Structure of High-Resolution NMR Spectra provides the principles, theories, and mathematical and physical concepts of high-resolution nuclear magnetic resonance spectra.The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments.Physicists, chemists, and researchers will find the book a valuable reference text.

FSFE: Fake Spectra Flux Extractor

Science.gov (United States)

Bird, Simeon

2017-10-01

The fake spectra flux extractor generates simulated quasar absorption spectra from a particle or adaptive mesh-based hydrodynamic simulation. It is implemented as a python module. It can produce both hydrogen and metal line spectra, if the simulation includes metals. The cloudy table for metal ionization fractions is included. Unlike earlier spectral generation codes, it produces absorption from each particle close to the sight-line individually, rather than first producing an average density in each spectral pixel, thus substantially preserving more of the small-scale velocity structure of the gas. The code supports both Gadget (ascl:0003.001) and AREPO.

Solvent - solute interaction

International Nuclear Information System (INIS)

Urbanczyk, A.; Kalinowski, M.K.

1983-01-01

The electronic absorption spectrum of vanadyl acetylacetonate has been studied in 15 organic solvents. It has been found that wavenumbers and molar absorptivities of the long-wavelength bands (d-d transitions) can be well described by a complementary Lewis acid-base model including Gutmann's donor number [Gutmann V., Wychera E., Inorg. Nucl. Chem. Letters 2, 257 (1966)] and acceptor number [Mayer U., Gutmann V., Gerger W., Monatsh. Chem. 106, 1235 (1975)] of a solvent. This model describes also the solvent effect of the hyperfine splitting constant, Asub(iso)( 51 V), from e.s.r. spectra of VOacac 2 . These observations are discussed in terms of the donor-acceptor concept for solvent-solute interactions. (Author)

Electronic Absorption and MCD Spectra for Pd(AuPPh(3))(8)(2+), Pt(AuPPh(3))(8)(2+), and Related Platinum-Centered Gold Cluster Complexes.

Science.gov (United States)

Adrowski, Michael J.; Mason, W. Roy

1997-03-26

Electronic absorption and 7.0 T magnetic circular dichroism (MCD) spectra in the UV-vis region, 1.6 to approximately 4.0 &mgr;m(-)(1) (1 &mgr;m(-)(1) = 10(4) cm(-)(1)) are reported for [Pd(AuPPh(3))(8)](NO(3))(2) and [Pt(AuPPh(3))(8)](NO(3))(2) in acetonitrile solutions at room temperature. The MCD spectra are better resolved than the absorption spectra and consist of both A and B terms. The spectra are interpreted in terms of D(4)(d)() skeletal geometry and MO's that are approximated by 5s and 6s orbitals for Pd and Pt/Au atoms, respectively. The lowest energy excited configurations and states are attributed to intraframework (IF) Au(8)(2+) transitions. Evidence is also presented for Pt 5d --> Au 6s transitions in the MCD spectra for Pt(AuPPh(3))(8)(2+). Acetonitrile solution absorption and MCD spectra for the related Pt-centered cluster complexes [Pt(CO)(AuPPh(3))(8)](NO(3))(2), [Pt(AuP(p-tolyl)(3))(8)](NO(3))(2), [Pt(CuCl)(AuPPh(3))(8)](NO(3))(2), [Pt(AgNO(3))(AuPPh(3))(8)](NO(3))(2), [Pt(Hg)(2)(AuPPh(3))(8)](NO(3))(2), [Pt(HgCl)(2)(AuPPh(3))(8)](BF(4))(2), and [Pt(HgNO(3))(2)(AuPPh(3))(8)](BF(4))(2) are also reported and interpreted within the context of the model developed for the M(AuPPh(3))(8)(2+) complexes.

TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

Science.gov (United States)

Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Santoro, Fabrizio; Improta, Roberto; Coriani, Sonia

2015-05-28

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200-300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM-B3LYP functionals. Solvent effects are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In general, the computed spectra are found to be in good agreement with the experimental ones, apart from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines and the B term shape of the spectra of pyrimidine bases are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific, but they do not in general alter the qualitative shape of the spectra. The bands are dominated by the bright π → π* transitions, and our calculations in solution nicely reproduce their energy differences, improving the estimates obtained in the gas phase. Shoulders are predicted for purine and uracil due to n → π* excitations, but they are too weak to be observed in the experiment.

SERS spectra of pyridine adsorbed on nickel film prepared by magnetron sputtering

Science.gov (United States)

Li, Daoyong; Ouyang, Yu; Chen, Li; Cao, Weiran; Shi, Shaohua

2011-02-01

As a repeating well and cheaper enhancement substrate, the nickel film was fabricated with magnetron sputtering coating instrument. Surface enhanced Raman spectra (SERS) of pyridine adsorbed on this nickel film are compared with the experimental values of gaseous pyridine, the theoretical value of pyridine solution listed in other literatures and our method is better than electro-chemical etching electrode method for large scale preparation. The enhancement factor of the nickel film is calculated and the result indicates that magnetron sputtering coating technology is feasible for obtaining good SERS active surface.

High-resolution solution-state NMR of unfractionated plant cell walls

Science.gov (United States)

John Ralph; Fachuang Lu; Hoon Kim; Dino Ress; Daniel J. Yelle; Kenneth E. Hammel; Sally A. Ralph; Bernadette Nanayakkara; Armin Wagner; Takuya Akiyama; Paul F. Schatz; Shawn D. Mansfield; Noritsugu Terashima; Wout Boerjan; Bjorn Sundberg; Mattias Hedenstrom

2009-01-01

Detailed structural studies on the plant cell wall have traditionally been difficult. NMR is one of the preeminent structural tools, but obtaining high-resolution solution-state spectra has typically required fractionation and isolation of components of interest. With recent methods for dissolution of, admittedly, finely divided plant cell wall material, the wall can...

Four-photon Rayleigh-wing spectroscopy of the aqueous solution of α-chymotrypsin protein

International Nuclear Information System (INIS)

Bunkin, Aleksei F; Nurmatov, Alisher A; Pershin, Sergei M; Lebedenko, S I

2006-01-01

The spectra of coherent librations of H 2 O molecules, coinciding in frequencies with the rotational spectrum of gaseous H 2 O, are observed for the first time in aqueous solutions of α-chymotrypsin protein and hydrogen peroxide and in deionised Milli-Q water by the method of four-photon laser scattering in the frequency range 0-100 cm -1 . The resonance contribution of molecular librations to the four-photon scattering signal considerably increases in aqueous solutions compared to water. The resonances related to the lines of the ortho- and para-modifications of the natural isotope of the H 2 O molecule in the gas phase are recorded in the four-photon scattering spectra. It is found that the protein molecule in aqueous solution selectively interacts with the para-H 2 O, which makes it possible to interpret some features of the interaction of microwave radiation with biological objects and to develop a new class of laser biotechnologies. (special issue devoted to the 90th anniversary of a.m. prokhorov)

Graduate Medical Education Funding and Curriculum in Physical Medicine and Rehabilitation: A Survey of Physical Medicine and Rehabilitation Department Chairs.

Science.gov (United States)

Perret, Danielle; Knowlton, Tiffany; Worsowicz, Gregory

2018-03-01

This national survey highlights graduate medical education funding sources for physical medicine and rehabilitation (PM&R) residency programs as well as perceived funding stability, alignment of the current funding and educational model, the need of further education in postacute care settings, and the practice of contemporary PM&R graduates as perceived by PM&R department/division chairs. Approximately half of the reported PM&R residency positions seem to be funded by Centers of Medicare and Medicaid Services; more than 40% of PM&R chairs believe that their residency program is undersized and nearly a quarter feel at risk for losing positions. A total of 30% of respondents report PM&R resident experiences in home health, 15% in long-term acute care, and 52.5% in a skilled nursing facility/subacute rehabilitation facility. In programs that do not offer these experiences, most chairs feel that this training should be included. In addition, study results suggest that most PM&R graduates work in an outpatient setting. Based on the results that chairs strongly feel the need for resident education in postacute care settings and that most graduates go on to practice in outpatient settings, there is a potential discordance for our current Centers of Medicare and Medicaid Services graduate medical education funding model being linked to the acute care setting.

Conceptual and Numerical Models for UZ Flow and Transport

International Nuclear Information System (INIS)

Liu, H.

2000-01-01

The purpose of this Analysis/Model Report (AMR) is to document the conceptual and numerical models used for modeling of unsaturated zone (UZ) fluid (water and air) flow and solute transport processes. This is in accordance with ''AMR Development Plan for U0030 Conceptual and Numerical Models for Unsaturated Zone (UZ) Flow and Transport Processes, Rev 00''. The conceptual and numerical modeling approaches described in this AMR are used for models of UZ flow and transport in fractured, unsaturated rock under ambient and thermal conditions, which are documented in separate AMRs. This AMR supports the UZ Flow and Transport Process Model Report (PMR), the Near Field Environment PMR, and the following models: Calibrated Properties Model; UZ Flow Models and Submodels; Mountain-Scale Coupled Processes Model; Thermal-Hydrologic-Chemical (THC) Seepage Model; Drift Scale Test (DST) THC Model; Seepage Model for Performance Assessment (PA); and UZ Radionuclide Transport Models

Solution weighting for the SAND-II Monte Carlo code

International Nuclear Information System (INIS)

Oster, C.A.; McElroy, W.N.; Simons, R.L.; Lippincott, E.P.; Odette, G.R.

1976-01-01

Modifications to the SAND-II Error Analysis Monte Carlo code to include solution weighting based on input data uncertainties have been made and are discussed together with background information on the SAND-II algorithm. The new procedure permits input data having smaller uncertainties to have a greater influence on the solution spectrum than do the data having larger uncertainties. The results of an indepth study to find a practical procedure and the first results of its application to three important Interlaboratory LMFBR Reaction Rate (ILRR) program benchmark spectra (CFRMF, ΣΣ, and 235 U fission) are discussed

Statistical properties of Fermi GBM GRBs' spectra

Science.gov (United States)

Rácz, István I.; Balázs, Lajos G.; Horvath, Istvan; Tóth, L. Viktor; Bagoly, Zsolt

2018-03-01

Statistical studies of gamma-ray burst (GRB) spectra may result in important information on the physics of GRBs. The Fermi GBM catalogue contains GRB parameters (peak energy, spectral indices, and intensity) estimated fitting the gamma-ray spectral energy distribution of the total emission (fluence, flnc), and during the time of the peak flux (pflx). Using contingency tables, we studied the relationship of the models best-fitting pflx and flnc time intervals. Our analysis revealed an ordering of the spectra into a power law - Comptonized - smoothly broken power law - Band series. This result was further supported by a correspondence analysis of the pflx and flnc spectra categorical variables. We performed a linear discriminant analysis (LDA) to find a relationship between categorical (spectral) and model independent physical data. LDA resulted in highly significant physical differences among the spectral types, that is more pronounced in the case of the pflx spectra, than for the flnc spectra. We interpreted this difference as caused by the temporal variation of the spectrum during the outburst. This spectral variability is confirmed by the differences in the low-energy spectral index and peak energy, between the pflx and flnc spectra. We found that the synchrotron radiation is significant in GBM spectra. The mean low-energy spectral index is close to the canonical value of α = -2/3 during the peak flux. However, α is ˜ -0.9 for the spectra of the fluences. We interpret this difference as showing that the effect of cooling is important only for the fluence spectra.

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

Energy Technology Data Exchange (ETDEWEB)

Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016 (India)

2016-03-21

The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach (MTA). Further, it extends the grafting procedure for the accurate evaluation of IR and Raman spectra of large molecular systems, employing a new methodology termed as Fragments-in-Fragments (FIF), within MTA. Unlike the previous MTA-based studies, the accurate estimation of the requisite molecular properties is achieved without performing any full calculations (FC). The basic idea of the grafting procedure is implemented by invoking the nearly basis-set-independent nature of the MTA-based error vis-à-vis the respective FCs. FIF has been tested out for the estimation of the above molecular properties for three isomers, viz., β-strand, 3{sub 10}- and α-helix of acetyl(alanine){sub n}NH{sub 2} (n = 10, 15) polypeptides, three conformers of doubly protonated gramicidin S decapeptide and trpzip2 protein (PDB id: 1LE1), respectively, employing BP86/TZVP, M06/6-311G**, and M05-2X/6-31G** levels of theory. For most of the cases, a maximum difference of 3 cm{sup −1} is achieved between the grafted-MTA frequencies and the corresponding FC values. Further, a comparison of the BP86/TZVP level IR and Raman spectra of α-helical (alanine){sub 20} and its N-deuterated derivative shows an excellent agreement with the existing experimental spectra. In view of the requirement of only MTA-based calculations and the ability of FIF to work at any level of theory, the current methodology provides a cost-effective solution for obtaining accurate spectra of large molecular systems.

One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

DEFF Research Database (Denmark)

Hršak, Dalibor; Nørby, Morten Steen; Coriani, Sonia

2018-01-01

We present a formulation of the polarizable density embedding (PDE) method in combination with the complex polarization propagator (CPP) method for the calculation of absorption spectra of molecules in solutions. The method is particularly useful for the calculation of near-edge X-ray absorption...... fine structure (NEXAFS) spectra. We compare the performance of PDE-CPP with the previously formulated polarizable embedding (PE)-CPP model for the calculation of the NEXAFS spectra of adenine, formamide, glycine, and adenosine triphosphate (ATP) in water at the carbon and nitrogen K-edges, as well...

Raman spectra of lithium compounds

Science.gov (United States)

Gorelik, V. S.; Bi, Dongxue; Voinov, Y. P.; Vodchits, A. I.; Gorshunov, B. P.; Yurasov, N. I.; Yurasova, I. I.

2017-11-01

The paper is devoted to the results of investigating the spontaneous Raman scattering spectra in the lithium compounds crystals in a wide spectral range by the fibre-optic spectroscopy method. We also present the stimulated Raman scattering spectra in the lithium hydroxide and lithium deuteride crystals obtained with the use of powerful laser source. The symmetry properties of the lithium hydroxide, lithium hydroxide monohydrate and lithium deuteride crystals optical modes were analyzed by means of the irreducible representations of the point symmetry groups. We have established the selection rules in the Raman and infrared absorption spectra of LiOH, LiOH·H2O and LiD crystals.

Photon and photoneutron spectra produced in radiotherapy Linacs

International Nuclear Information System (INIS)

Vega C, H. R.; Martinez O, S. A.; Benites R, J. L.; Lallena, A. M.

2011-10-01

A Monte Carlo calculation, using the MCNPX code, was carried out in order to estimate the photon and neutron spectra in two locations of two linacs operating at 15 and 18 MV. Detailed models of both linac heads were used in the calculations. Spectra were estimated below the flattening filter and at the isocenter. Neutron spectra show two components due to evaporation and knock-on neutrons. Lethargy spectra under the filter were compared to the spectra calculated from the function quoted by Tosi et al. that describes reasonably well neutron spectra beyond 1 MeV, though tends to underestimate the energy region between 10 -6 and 1 MeV. Neutron and Bremsstrahlung spectra show the same features regardless of the linac voltage. The amount of photons and neutrons produced by the 15 MV linac is smaller than that found for the 18 MV linac. As expected, Bremsstrahlung spectra ends according to the voltage used to accelerate the electrons. (Author)

Photon and photoneutron spectra produced in radiotherapy Linacs

Energy Technology Data Exchange (ETDEWEB)

Vega C, H. R. [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Calle Cipres No. 10, Fracc. La Penuela, 98068 Zacatecas (Mexico); Martinez O, S. A. [Universidad Pedagogica y Tecnologica de Colombia, Grupo de Fisica Nuclear Aplicada y Simulacion, Av. Central del Norte Km. 1, Via Paipa Tunja, Boyaca (Colombia); Benites R, J. L. [Universidad Autonoma de Nayarit, Postgrado CBAP, Carretera Tepic Compostela Km. 9, Xalisco, Nayarit (Mexico); Lallena, A. M., E-mail: fermineutron@yahoo.com [Universida de Granada, Departamento de Fisica Atomica, Molecular y Nuclear, E-18071 Granada (Spain)

2011-10-15

A Monte Carlo calculation, using the MCNPX code, was carried out in order to estimate the photon and neutron spectra in two locations of two linacs operating at 15 and 18 MV. Detailed models of both linac heads were used in the calculations. Spectra were estimated below the flattening filter and at the isocenter. Neutron spectra show two components due to evaporation and knock-on neutrons. Lethargy spectra under the filter were compared to the spectra calculated from the function quoted by Tosi et al. that describes reasonably well neutron spectra beyond 1 MeV, though tends to underestimate the energy region between 10{sup -6} and 1 MeV. Neutron and Bremsstrahlung spectra show the same features regardless of the linac voltage. The amount of photons and neutrons produced by the 15 MV linac is smaller than that found for the 18 MV linac. As expected, Bremsstrahlung spectra ends according to the voltage used to accelerate the electrons. (Author)

Laser-induced flourescence studies of Cm3+ complexes in solution

International Nuclear Information System (INIS)

Beitz, J.V.

1989-01-01

Photophysical studies of complexed Cm 3 + in solution have been carried out using a laser-induced fluorescence method. The luminescence decay rate of the first excited J=7/2 state of Cm 3 + was measured using carbonate, nitrate, and two extractant aminocarboxylic acids as complexing ligands in aqueous solution. Cm(ClO 4 ) 3 dissolved in methyl sulfoxide also was studied. Solvent deuteration provided insight into the dominant nonradiative luminescence quenching mechanism which was found to be electronic-to- vibrational energy transfer. Emission spectra of Cm 3 + complexed by the various ligands studied are reported. Prior spectroscopic and photophysical studies of Cm 3 + in solution are reviewed. 24 refs. , 2 figs., 1 tab

f-state luminescence of lanthanide and actinide ions in solution

International Nuclear Information System (INIS)

Beitz, J.V.

1993-01-01

Detailed studies of the luminescence of aquated Am 3+ are presented in the context of prior lanthanide and actinide ion work. The luminescing state of aquated Am 3+ is confirmed to be 5 D l based on observed emission and excitation spectra. The luminescence lifetime of Am 3+ in H 2 O solution is (22 ± 3) ns and (155 ± 4) ns in D 2 O solution at 295 K. Judd-Ofelt transition intensity theory qualitatively describes the observed Am 3+ relative integrated fluorescence intensities. Recent luminescence studies on complexed trivalent f-element ions in solution are reviewed as to the similarities and differences between lanthanide ion 4f state and actinide ion 5f state properties

Robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming.

Science.gov (United States)

Baran, Richard; Northen, Trent R

2013-10-15

Untargeted metabolite profiling using liquid chromatography and mass spectrometry coupled via electrospray ionization is a powerful tool for the discovery of novel natural products, metabolic capabilities, and biomarkers. However, the elucidation of the identities of uncharacterized metabolites from spectral features remains challenging. A critical step in the metabolite identification workflow is the assignment of redundant spectral features (adducts, fragments, multimers) and calculation of the underlying chemical formula. Inspection of the data by experts using computational tools solving partial problems (e.g., chemical formula calculation for individual ions) can be performed to disambiguate alternative solutions and provide reliable results. However, manual curation is tedious and not readily scalable or standardized. Here we describe an automated procedure for the robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming optimization (RAMSI). Chemical rules among related ions are expressed as linear constraints and both the spectra interpretation and chemical formula calculation are performed in a single optimization step. This approach is unbiased in that it does not require predefined sets of neutral losses and positive and negative polarity spectra can be combined in a single optimization. The procedure was evaluated with 30 experimental mass spectra and was found to effectively identify the protonated or deprotonated molecule ([M + H](+) or [M - H](-)) while being robust to the presence of background ions. RAMSI provides a much-needed standardized tool for interpreting ions for subsequent identification in untargeted metabolomics workflows.

Spectroscopic effects in 1H and 13C NMR spectra of 4,4'-di-substituted 3,3'-diquinolines sulfides

International Nuclear Information System (INIS)

Pluta, K.

1994-01-01

The 1 H and 13 C NMR spectra of 4,4'-disubstituted sulfides of 3,3'-quinolines have been studied in CDCl 3 solutions. The observed spectroscopic effects have been interpreted in terms of molecule structure and configuration. The factors being responsible for the value of spectroscopic effects have been discussed

Exact and approximate solutions for the one-dimensional transfer of polarized radiation, and applications to X-ray pulsars

International Nuclear Information System (INIS)

Meszaros, P.; Nagel, W.; Ventura, J.

1979-11-01

Theoretical studies of the radiation from hot, strongly magnetized plasmas, as encountered in pulsars, require a knowledge of solutions to the transfer equations for polarized radiation. We present here an analytic solution of the radiative transfer equations for one-dimensional propagation across a homogeneous slab of finite depth, as well as for a semi-infinite atmosphere. Absorption, scattering and mode-exchange between the two polarizations is included, the role of this latter being crucial. A physical discussion of the solutions for certain limiting cases, and an interpretation in terms of probabilistic (quantum escape approach) arguments, fully corrobrates these solutions, and provides a better intuitive feel for the behaviour of the radiated spectra. Whereas our analytic solutions are valid for any birefringent medium (not necessarily magnetic), our numerical examples and the qualitative discussion presented refer to the particular problem of the radiation from X-ray pulsars. Large scale qualitative changes from the nonmagnetic spectra aae found, which affect both the continum and the spectral lines. (orig.) 891 WL/orig. 892 RDG

PCA: Principal Component Analysis for spectra modeling

Science.gov (United States)

Hurley, Peter D.; Oliver, Seb; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

2012-07-01

The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterize the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilize the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. This code, written in IDL, classifies principal components of IRS spectra to define a new classification scheme using 5D Gaussian mixtures modelling. The five PCs and average spectra for the four classifications to classify objects are made available with the code.

On-line monitoring of the crystallization process: relationship between crystal size and electrical impedance spectra

International Nuclear Information System (INIS)

Zhao, Yanlin; Yao, Jun; Wang, Mi

2016-01-01

On-line monitoring of crystal size in the crystallization process is crucial to many pharmaceutical and fine-chemical industrial applications. In this paper, a novel method is proposed for the on-line monitoring of the cooling crystallization process of L-glutamic acid (LGA) using electrical impedance spectroscopy (EIS). The EIS method can be used to monitor the growth of crystal particles relying on the presence of an electrical double layer on the charged particle surface and the polarization of double layer under the excitation of alternating electrical field. The electrical impedance spectra and crystal size were measured on-line simultaneously by an impedance analyzer and focused beam reflectance measurement (FBRM), respectively. The impedance spectra were analyzed using the equivalent circuit model and the equivalent circuit elements in the model can be obtained by fitting the experimental data. Two equivalent circuit elements, including capacitance ( C 2 ) and resistance ( R 2 ) from the dielectric polarization of the LGA solution and crystal particle/solution interface, are in relation with the crystal size. The mathematical relationship between the crystal size and the equivalent circuit elements can be obtained by a non-linear fitting method. The function can be used to predict the change of crystal size during the crystallization process. (paper)

Parameterization of MARVELS Spectra Using Deep Learning

Science.gov (United States)

Gilda, Sankalp; Ge, Jian; MARVELS

2018-01-01

Like many large-scale surveys, the Multi-Object APO Radial Velocity Exoplanet Large-area Survey (MARVELS) was designed to operate at a moderate spectral resolution ($\\sim$12,000) for efficiency in observing large samples, which makes the stellar parameterization difficult due to the high degree of blending of spectral features. Two extant solutions to deal with this issue are to utilize spectral synthesis, and to utilize spectral indices [Ghezzi et al. 2014]. While the former is a powerful and tested technique, it can often yield strongly coupled atmospheric parameters, and often requires high spectral resolution (Valenti & Piskunov 1996). The latter, though a promising technique utilizing measurements of equivalent widths of spectral indices, has only been employed with respect to FKG dwarfs and sub-giants and not red-giant branch stars, which constitute ~30% of MARVELS targets. In this work, we tackle this problem using a convolution neural network (CNN). In particular, we train a one-dimensional CNN on appropriately processed PHOENIX synthetic spectra using supervised training to automatically distinguish the features relevant for the determination of each of the three atmospheric parameters – T_eff, log(g), [Fe/H] – and use the knowledge thus gained by the network to parameterize 849 MARVELS giants. When tested on the synthetic spectra themselves, our estimates of the parameters were consistent to within 11 K, .02 dex, and .02 dex (in terms of mean absolute errors), respectively. For MARVELS dwarfs, the accuracies are 80K, .16 dex and .10 dex, respectively.

Spectra of soft X-ray excitation potentials of titanium and vanadium compounds with carbon and nitrogen of a variable composition

International Nuclear Information System (INIS)

Brytov, I.A.; Bleher, B. Eh.; Neshpor, V.S.

1979-01-01

Lsub(3,2) spectra of excitation potentials (SEP) of a soft X-ray radiation of titanium and vanadium carbides and titanium nitrides in their homogeneity range, as well as solid solutions of nitrogen in α-titanium, are studied. The binding energies of electrons of the exciting levels relatively to the Fermi level are determined, adequacy of different quantomechanical calculations is experimentally proved. The observed changes in SEP at the variation of the metalloid concentration are explained by a quantitative transformation model of valent state energetic spectra when metalloid vacancies and connected with them local levels form

Hemoglobin concentration determination based on near infrared spatially resolved transmission spectra

Science.gov (United States)

Zhang, Linna; Li, Gang; Lin, Ling

2016-10-01

Spatially resolved diffuse reflectance spectroscopy method has been proved to be more effective than single point spectroscopy method in the experiment to predict the concentration of the Intralipid diluted solutions. However, Intralipid diluted solution is simple, cannot be the representative of turbid liquids. Blood is a natural and meaningful turbid liquid, more complicate. Hemoglobin is the major constituent of the whole blood. And hemoglobin concentration is commonly used in clinical medicine to diagnose many diseases. In this paper, near infrared spatially resolved transmission spectra (NIRSRTS) and Partial Least Square Regression (PLSR) were used to predict the hemoglobin concentration of human blood. The results showed the prediction ability for hemoglobin concentration of the proposed method is better than single point transmission spectroscopy method. This paper demonstrated the feasibility of the spatially resolved diffuse reflectance spectroscopy method for practical liquid composition analysis. This research provided a new thinking of practical turbid liquid composition analysis.

Neutron spectra unfolding with maximum entropy and maximum likelihood

International Nuclear Information System (INIS)

Itoh, Shikoh; Tsunoda, Toshiharu

1989-01-01

A new unfolding theory has been established on the basis of the maximum entropy principle and the maximum likelihood method. This theory correctly embodies the Poisson statistics of neutron detection, and always brings a positive solution over the whole energy range. Moreover, the theory unifies both problems of overdetermined and of underdetermined. For the latter, the ambiguity in assigning a prior probability, i.e. the initial guess in the Bayesian sense, has become extinct by virtue of the principle. An approximate expression of the covariance matrix for the resultant spectra is also presented. An efficient algorithm to solve the nonlinear system, which appears in the present study, has been established. Results of computer simulation showed the effectiveness of the present theory. (author)

The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

Science.gov (United States)

Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

2013-02-15

The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

Ferromagnetic resonance features of degenerate GdN semiconductor

Energy Technology Data Exchange (ETDEWEB)

Vidyasagar, Reddithota, E-mail: dr.vidyasagar1979@gmail.com [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1 Rokkodai, Kobe 657-8501 (Japan); Kita, Takashi [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1 Rokkodai, Kobe 657-8501 (Japan); Sakurai, Takahiro; Shimokawa, Tokuro [Centre for Support to Research and Education Activities, Kobe University, 1-1 Rokkodai, Kobe 657-8501 (Japan); Ohta, Hitoshi [Molecular Photoscience Research Center and Graduate School of Science, Kobe University, 1-1 Rokkodai, Kobe 657-8501 (Japan)

2017-06-15

Using X-band Ferromagnetic Resonance (FMR) Spectroscopy, we demonstrate the microscopic ferromagnetic resonance features of degenerated GdN semiconductor. The FMR spectrum suggests a single resonance mode below 10 K; interestingly, this particular structure is found to exhibit a peculiar magnetic resonance (PMR) on the top of the uniform FMR while temperature increases from 12–36 K. The low-field PMR mode attributed to the differently magnetized part of the film with an easy in-plane axis. The narrow-field gap between PMR and uniform FMR suggests the strong coupling owning to the differently magnetized part with easy in-plane axis and the magnetized part with an out-of-plane axis. The saturation magnetization, cubic magnetocrystalline anisotropy, and uniaxial anisotropy of GdN epitaxial film have been evaluated by the angular-dependence FMR. - Highlights: • Observation of peculiar magnetic resonance (PMR) on the top of ferromagnetic resonance (FMR). • Newly evolving PMR manifests differently magnetized part of the film with an easy in-plane axis. • Narrow gap between PMR and FMR owing to the strong interaction between two spin–wave resonances. • Uniaxial anisotropy increases with GdN thickness decreases.

QUALITATIVE INTERPRETATION OF GALAXY SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Sanchez Almeida, J.; Morales-Luis, A. B. [Instituto de Astrofisica de Canarias, E-38205 La Laguna, Tenerife (Spain); Terlevich, R.; Terlevich, E. [Instituto Nacional de Astrofisica, Optica y Electronica, Tonantzintla, Puebla (Mexico); Cid Fernandes, R., E-mail: jos@iac.es, E-mail: abml@iac.es, E-mail: rjt@ast.cam.ac.uk, E-mail: eterlevi@inaoep.mx, E-mail: cid@astro.ufsc.br [Departamento de Fisica-CFM, Universidade Federal de Santa Catarina, P.O. Box 476, 88040-900 Florianopolis, SC (Brazil)

2012-09-10

We describe a simple step-by-step guide to qualitative interpretation of galaxy spectra. Rather than an alternative to existing automated tools, it is put forward as an instrument for quick-look analysis and for gaining physical insight when interpreting the outputs provided by automated tools. Though the recipe is for general application, it was developed for understanding the nature of the Automatic Spectroscopic K-means-based (ASK) template spectra. They resulted from the classification of all the galaxy spectra in the Sloan Digital Sky Survey data release 7, thus being a comprehensive representation of the galaxy spectra in the local universe. Using the recipe, we give a description of the properties of the gas and the stars that characterize the ASK classes, from those corresponding to passively evolving galaxies, to H II galaxies undergoing a galaxy-wide starburst. The qualitative analysis is found to be in excellent agreement with quantitative analyses of the same spectra. We compare the mean ages of the stellar populations with those inferred using the code STARLIGHT. We also examine the estimated gas-phase metallicity with the metallicities obtained using electron-temperature-based methods. A number of byproducts follow from the analysis. There is a tight correlation between the age of the stellar population and the metallicity of the gas, which is stronger than the correlations between galaxy mass and stellar age, and galaxy mass and gas metallicity. The galaxy spectra are known to follow a one-dimensional sequence, and we identify the luminosity-weighted mean stellar age as the affine parameter that describes the sequence. All ASK classes happen to have a significant fraction of old stars, although spectrum-wise they are outshined by the youngest populations. Old stars are metal-rich or metal-poor depending on whether they reside in passive galaxies or in star-forming galaxies.

Properties of scintillator solutes

International Nuclear Information System (INIS)

Fluornoy, J.M.

1998-06-01

This special report summarizes measurements of the spectroscopic and other properties of the solutes that were used in the preparation of several new liquid scintillators developed at EG and G/Energy Measurements/Santa Barbara Operations (the precursor to Bechtel Nevada/Special Technologies Laboratory) on the radiation-to-light converter program. The data on the individual compounds are presented in a form similar to that used by Prof. Isadore Berlman in his classic handbook of fluorescence spectra. The temporal properties and relative efficiencies of the new scintillators are presented in Table 1, and the efficiencies as a function of wavelength are presented graphically in Figure 1. In addition, there is a descriptive glossary of the abbreviations used herein. Figure 2 illustrates the basic structures of some of the compounds and of the four solvents reported in this summary. The emission spectra generally exhibit more structure than the absorption spectra, with the result that the peak emission wavelength for a given compound may lie several nm away from the wavelength, λ avg , at the geometric center of the emission spectrum. Therefore, the author has chosen to list absorption peaks, λ max , and emission λ avg values in Figures 3--30, as being most illustrative of the differences between the compounds. The compounds, BHTP, BTPB, ADBT, and DPTPB were all developed on this program. P-terphenyl, PBD, and TPB are commercially available blue emitters. C-480 and the other longer-wavelength emitters are laser dyes available commercially from Exciton Corporation. 1 ref., 30 figs

Advanced Computational Methods for Thermal Radiative Heat Transfer

Energy Technology Data Exchange (ETDEWEB)

Tencer, John; Carlberg, Kevin Thomas; Larsen, Marvin E.; Hogan, Roy E.,

2016-10-01

Participating media radiation (PMR) in weapon safety calculations for abnormal thermal environments are too costly to do routinely. This cost may be s ubstantially reduced by applying reduced order modeling (ROM) techniques. The application of ROM to PMR is a new and unique approach for this class of problems. This approach was investigated by the authors and shown to provide significant reductions in the computational expense associated with typical PMR simulations. Once this technology is migrated into production heat transfer analysis codes this capability will enable the routine use of PMR heat transfer in higher - fidelity simulations of weapon resp onse in fire environments.

Optical absorption spectra of Ag-11 isomers

DEFF Research Database (Denmark)

Martinez, Jose Ignacio; Fernandez, E. M.

2009-01-01

The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground-stale confi......The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground...

Automated NMR structure determination of stereo-array isotope labeled ubiquitin from minimal sets of spectra using the SAIL-FLYA system

Energy Technology Data Exchange (ETDEWEB)

Ikeya, Teppei [Goethe University Frankfurt am Main, Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance (Germany); Takeda, Mitsuhiro; Yoshida, Hitoshi; Terauchi, Tsutomu; Jee, Jun-Goo; Kainosho, Masatsune [Tokyo Metropolitan University, Graduate School of Science (Japan)], E-mail: kainosho@nmr.chem.metro-u.ac.jp; Guentert, Peter [Goethe University Frankfurt am Main, Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance (Germany)], E-mail: guentert@em.uni-frankfurt.de

2009-08-15

Stereo-array isotope labeling (SAIL) has been combined with the fully automated NMR structure determination algorithm FLYA to determine the three-dimensional structure of the protein ubiquitin from different sets of input NMR spectra. SAIL provides a complete stereo- and regio-specific pattern of stable isotopes that results in sharper resonance lines and reduced signal overlap, without information loss. Here we show that as a result of the superior quality of the SAIL NMR spectra, reliable, fully automated analyses of the NMR spectra and structure calculations are possible using fewer input spectra than with conventional uniformly {sup 13}C/{sup 15}N-labeled proteins. FLYA calculations with SAIL ubiquitin, using a single three-dimensional 'through-bond' spectrum (and 2D HSQC spectra) in addition to the {sup 13}C-edited and {sup 15}N-edited NOESY spectra for conformational restraints, yielded structures with an accuracy of 0.83-1.15 A for the backbone RMSD to the conventionally determined solution structure of SAIL ubiquitin. NMR structures can thus be determined almost exclusively from the NOESY spectra that yield the conformational restraints, without the need to record many spectra only for determining intermediate, auxiliary data of the chemical shift assignments. The FLYA calculations for this report resulted in 252 ubiquitin structure bundles, obtained with different input data but identical structure calculation and refinement methods. These structures cover the entire range from highly accurate structures to seriously, but not trivially, wrong structures, and thus constitute a valuable database for the substantiation of structure validation methods.

Automated NMR structure determination of stereo-array isotope labeled ubiquitin from minimal sets of spectra using the SAIL-FLYA system

International Nuclear Information System (INIS)

Ikeya, Teppei; Takeda, Mitsuhiro; Yoshida, Hitoshi; Terauchi, Tsutomu; Jee, Jun-Goo; Kainosho, Masatsune; Guentert, Peter

2009-01-01

Stereo-array isotope labeling (SAIL) has been combined with the fully automated NMR structure determination algorithm FLYA to determine the three-dimensional structure of the protein ubiquitin from different sets of input NMR spectra. SAIL provides a complete stereo- and regio-specific pattern of stable isotopes that results in sharper resonance lines and reduced signal overlap, without information loss. Here we show that as a result of the superior quality of the SAIL NMR spectra, reliable, fully automated analyses of the NMR spectra and structure calculations are possible using fewer input spectra than with conventional uniformly 13 C/ 15 N-labeled proteins. FLYA calculations with SAIL ubiquitin, using a single three-dimensional 'through-bond' spectrum (and 2D HSQC spectra) in addition to the 13 C-edited and 15 N-edited NOESY spectra for conformational restraints, yielded structures with an accuracy of 0.83-1.15 A for the backbone RMSD to the conventionally determined solution structure of SAIL ubiquitin. NMR structures can thus be determined almost exclusively from the NOESY spectra that yield the conformational restraints, without the need to record many spectra only for determining intermediate, auxiliary data of the chemical shift assignments. The FLYA calculations for this report resulted in 252 ubiquitin structure bundles, obtained with different input data but identical structure calculation and refinement methods. These structures cover the entire range from highly accurate structures to seriously, but not trivially, wrong structures, and thus constitute a valuable database for the substantiation of structure validation methods

Automated NMR structure determination of stereo-array isotope labeled ubiquitin from minimal sets of spectra using the SAIL-FLYA system.

Science.gov (United States)

Ikeya, Teppei; Takeda, Mitsuhiro; Yoshida, Hitoshi; Terauchi, Tsutomu; Jee, Jun-Goo; Kainosho, Masatsune; Güntert, Peter

2009-08-01

Stereo-array isotope labeling (SAIL) has been combined with the fully automated NMR structure determination algorithm FLYA to determine the three-dimensional structure of the protein ubiquitin from different sets of input NMR spectra. SAIL provides a complete stereo- and regio-specific pattern of stable isotopes that results in sharper resonance lines and reduced signal overlap, without information loss. Here we show that as a result of the superior quality of the SAIL NMR spectra, reliable, fully automated analyses of the NMR spectra and structure calculations are possible using fewer input spectra than with conventional uniformly 13C/15N-labeled proteins. FLYA calculations with SAIL ubiquitin, using a single three-dimensional "through-bond" spectrum (and 2D HSQC spectra) in addition to the 13C-edited and 15N-edited NOESY spectra for conformational restraints, yielded structures with an accuracy of 0.83-1.15 A for the backbone RMSD to the conventionally determined solution structure of SAIL ubiquitin. NMR structures can thus be determined almost exclusively from the NOESY spectra that yield the conformational restraints, without the need to record many spectra only for determining intermediate, auxiliary data of the chemical shift assignments. The FLYA calculations for this report resulted in 252 ubiquitin structure bundles, obtained with different input data but identical structure calculation and refinement methods. These structures cover the entire range from highly accurate structures to seriously, but not trivially, wrong structures, and thus constitute a valuable database for the substantiation of structure validation methods.

Vibronic spectra of Gd3+ in metaphosphate glasses: Comparison with Raman and infrared spectra

International Nuclear Information System (INIS)

Hall, D.W.; Brawer, S.A.; Weber, M.J.

1982-01-01

Vibronic sidebands associated with the 6 P/sub 7/2/→ 8 S/sub 7/2/ transition of Gd 3+ -doped metaphosphate glasses are observed using line-narrowed fluorescence techniques. Glasses having metal cations of different mass and charge (La,Al,Mg,Ba) are examined. Vibronic spectra, which probe vibrations about the rare-earth element site, are compared with polarized Raman scattering data and the infrared dielectric constant obtained from near-normal reflectance measurements. Results indicate that in metaphosphate glasses vibronic selection rules are similar to HV (vertical height) Raman selection rules. The wavelengths and relative intensities of peaks in the high-frequency portion of the vibronic spectra change with respect to corresponding peaks in the Raman spectra when the mass and/or charge of Gd 3+ differs significantly from that of the metal cation

How Prospective Physical Medicine and Rehabilitation Trainees Rank Residency Training Programs.

Science.gov (United States)

Auriemma, Michael J; Whitehair, Curtis L

2018-03-01

Since the inception of the National Resident Matching Program, multiple studies have investigated the factors applicants consider important to ranking prospective residency programs. However, only 2 previous studies focused on prospective physical medicine and rehabilitation (PM&R) trainees, and the most recent of these studies was published in 1993. It is unknown whether these previous studies are reflective of current prospective PM&R residents. To assess various factors that contribute to prospective PM&R residents' decision making in choosing a residency program and compare these findings with previous studies. An anonymous, voluntary questionnaire. A single PM&R residency program. All applicants to a single PM&R residency program. All applicants to our PM&R residency program were invited to participate in a 44-item, 5-point Likert-based questionnaire. Applicants were asked to rate the importance of various factors as they related to constructing their residency rank list. Means and standard deviations were calculated for items included in the survey. A response rate of 26% was obtained, with the responses of 98 applicants (20%) ultimately analyzed. The highest rated factors included "perceived happiness of current residents," "opportunities for hands-on procedure training," "perceived camaraderie among current residents," "perceived camaraderie among faculty and current residents," "perceived quality of current residents," and "perceived work/life balance among current residents." Although male and female respondents demonstrated similar ranking preferences, an apparent difference was detected between how genders rated the importance of "whether the program projects a favorable environment for women" and "whether the program projects a favorable environment for minorities." As compared with previous PM&R applicants, current prospective trainees seem to place greater importance on skill acquisition over didactic teaching. Prospective PM&R residents highly value

Prototropic tautomerism of 5-nitrobenzimidazole derivatives in {sup 1}H, {sup 13}C and {sup 15}N NMR spectra; Tautomeria prototropowa pochodnych 5-nitrobenzimidazolu w widmach {sup 1}H, {sup 13}C, {sup 15}N NMR

Energy Technology Data Exchange (ETDEWEB)

Wiench, J W; Bocian, W; Stefaniak, L [Inst. Chemii Organicznej, Polska Akademia Nauk, Warsaw (Poland)

1994-12-31

NMR spectra of 5-nitrobenzimidazole derivatives in DMSO solution show the fast exchange of protons. The line broadening in {sup 1}H,{sup 13}C and {sup 15}N spectra have been observed. The interpretation of the spectra has been done basing on chemical shifts values and couplings between nuclei in the investigated derivatives. 3 refs, 2 figs, 3 tabs.

Study of albumin from beef blood serum in D2O solutions

International Nuclear Information System (INIS)

Lewandowska, D.; Podoski, T.

1994-01-01

Molecular dynamics of albumin obtained from beef blood serum have been investigated in heavy water solutions by means of NMR spectra. The chemical shifts as well as spin-lattice relaxation times have been measured. The number of water protons interacting with albumin molecule have been estimated

Residual dipolar couplings in sup 3 sup 1 P MAS spectra of PPh sub 3 substituted cobalt complexes

CERN Document Server

Szalontai, G

2002-01-01

Residual dipolar couplings between sup 3 sup 1 P- sup 5 sup 9 Co spin pairs were studied in sup 3 sup 1 P MAS spectra of mono- and dinuclear cobalt-triphenylphosphine complexes. These spectra can provide important information such as the scalar coupling between the dipolar phosphorus and the quadrupolar cobalt nuclei normally not available from solution phase studies. In case of complementary (NQR or x-ray) data even the relative orientation of the interacting shielding, dipolar, scalar couplings, and electric field gradient tensors or internuclear distances can be determined. Examples are shown both for well resolved and practically unresolved cases, factors which possibly control the spectral resolution are discussed in detail. (author)

Using the SAND-II and MLM methods to reconstruct fast neutron spectra

International Nuclear Information System (INIS)

Bondars, Kh.Ya.; Kamnev, V.A.; Lapenas, A.A.; Troshin, V.S.

1981-01-01

The reconstruction of fast neutron spectra from measured reaction rates may be reduced to the solution of Fredholm's integral equation of the first kind. This problem falls in the category of incorrectly formulated problems, and so additional information is required concerning the unknown function i.e. concerning the differential energy dependence of the neutron, flux density sup(phi)(E). There are various methods for seeking a solution to the problem as formulated above. One of the best-known methods used in the USSR is the maximum likelihood method (MLM) (or directional difference method (DDM)), whereas SAND-II is commonly used abroad. The purpose of this paper is to compare the MLM and SAND-II methods, taking as an example the processing of measurement data which were obtained in the B-2 beam line at the BR-10 reactor in order to determine the composition of shielding for a fast reactor

Solution High-Energy Burst Assembly (SHEBA) results from subprompt critical experiments with uranyl fluoride fuel

International Nuclear Information System (INIS)

Cappiello, C.C.; Butterfield, K.B.; Sanchez, R.G.; Bounds, J.A.; Kimpland, R.H.; Damjanovich, R.P.; Jaegers, P.J.

1997-01-01

Experiments were performed to measure a variety of parameters for SHEBA: behavior of the facility during transient and steady-state operation; characteristics of the SHEBA fuel; delayed-critical solution height vs solution temperature; initial reactor period and reactivity vs solution height; calibration of power level vs reactor power instrumentation readings; flux profile in SHEBA; radiation levels and neutron spectra outside the assembly for code verification and criticality alarm and dosimetry purposes; and effect on reactivity of voids in the fuel

Trapping proton transfer intermediates in the disordered hydrogen-bonded network of cryogenic hydrofluoric acid solutions.

Science.gov (United States)

Ayotte, Patrick; Plessis, Sylvain; Marchand, Patrick

2008-08-28

A molecular-level description of the structural and dynamical aspects that are responsible for the weak acid behaviour of dilute hydrofluoric acid solutions and their unusual increased acidity at near equimolar concentrations continues to elude us. We address this problem by reporting reflection-absorption infrared spectra (RAIRS) of cryogenic HF-H(2)O binary mixtures at various compositions prepared as nanoscopic films using molecular beam techniques. Optical constants for these cryogenic solutions [n(omega) and k(omega)] are obtained by iteratively solving Fresnel equations for stratified media. Modeling of the experimental RAIRS spectra allow for a quantitative interpretation of the complex interplay between multiple reflections, optical interference and absorption effects. The evolution of the strong absorption features in the intermediate 1000-3000 cm(-1) range with increasing HF concentration reveals the presence of various ionic dissociation intermediates that are trapped in the disordered H-bonded network of cryogenic hydrofluoric acid solutions. Our findings are discussed in light of the conventional interpretation of why hydrofluoric acid is a weak acid revealing molecular-level details of the mechanism for HF ionization that may be relevant to analogous elementary processes involved in the ionization of weak acids in aqueous solutions.

Contact nuclei formation in aqueous dextrose solutions

Science.gov (United States)

Cerreta, Michael K.; Berglund, Kris A.

1990-06-01

A laser Raman microprobe was used in situ to observe the growth of alpha dextrose monohydrate on alpha anhydrous dextrose crystals. The Raman spectra indicate growth of the monohydrate below 28.1°C, but the presence of only the anhydrous form above 40.5°C. Contact nucleation experiments with parent anhydrous crystals yielded only monohydrate nuclei below 28.1°C, while contacts in solutions between 34.5 and 41.0°C produced both crystalline forms, and contacts in solutions above 43.5°C produced only anhydrous nuclei. The inability of the monohydrate to grow on anhydrous crystals in the same solution that forms the two crystalline phases with a single contact precludes a simple attrition mechanism of nuclei formation. For the same reason, the hypothetical mechanism involving parent crystal stabilization of pre-crystalline clusters, allowing the clusters to grow into nuclei, is also contradicted. A third, mechanism, which may be a combination of the two, is believed to apply.

Scaling Properties of Spectra in New Exact Solutions of Rotating, Multi-Component Fireball Hydrodynamics

Directory of Open Access Journals (Sweden)

Tamás Csörgő

2018-03-01

Full Text Available We describe fireballs that rehadronize from a perfect fluid of quark matter, characterized by the lattice QCD equation of state, to a chemically frozen, multi-component mixture, that contains various kinds of observable hadrons. For simplicity and clarity, we apply a non-relativistic approximation to describe the kinematics of this expansion. Unexpectedly, we identify a secondary explosion that may characterize fireball hydrodynamics at the QCD critical point. After rehadronization, the multi-component mixture of hadrons keeps on rotating and expanding together, similarly to a single component fluid. After kinetic freeze-out, the effective temperature T i of the single-particle spectra of hadron type h i is found to be a sum of the kinetic freeze-out temperature T f (that is independent of the hadron type h i and a term proportional to the mass m i of hadron type h i . The coefficient of proportionality to m i is found to be independent of the hadron type h i but to be dependent on the radial flow and vorticity of collective dynamics.

Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Erenburg, S.B. E-mail: simon@che.nsk.su; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N

2000-06-21

CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested.

Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

International Nuclear Information System (INIS)

Erenburg, S.B.; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N.

2000-01-01

CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested

Optical properties and energy spectra of donors in Gasub(x)Insub(1-x)P

International Nuclear Information System (INIS)

Berndt, V.; Kopylov, A.A.; Pikhtin, A.N.

1977-01-01

Impurity optical absorption is studied in n-Gasub(x)Insub(1-x)P for compositions with indirect band structure. For the first time the photoionization bands of shallow donor centers have been observed in semiconductor solid solutions. Analysis of spectra has shown the electron transitions to excited states of donor to contribute considerably to absorption. A simple theoretical model is presented to explain the shift of ionization energy of silicon donor and the variation in shape of the impurity absorption band

General Notes on Processes and Their Spectra

Directory of Open Access Journals (Sweden)

Gustav Cepciansky

2012-01-01

Full Text Available The frequency spectrum performs one of the main characteristics of a process. The aim of the paper is to show the coherence between the process and its own spectrum and how the behaviour and properties of a process itself can be deduced from its spectrum. Processes are categorized and general principles of their spectra calculation and recognition are given. The main stress is put on power spectra of electric and optic signals, as they also perform a kind of processes. These spectra can be directly measured, observed and examined by means of spectral analyzers and they are very important characteristics which can not be omitted at transmission techniques in telecommunication technologies. Further, the paper also deals with non electric processes, mainly with processes and spectra at mass servicing and how these spectra can be utilised in praxis.

Floor Response Spectra of Nuclear Containment Building with Soil-Structure Interaction

Energy Technology Data Exchange (ETDEWEB)

Seo, Choon Gyo; Ryu, Jeong Soo [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2008-10-15

This paper presents a seismic analysis technique for a 3D soil-structure interaction(SSI) system in frequency domain, based on the finite element formulation incorporating frequency-dependent dynamic infinite elements for the far field soil region. Earthquake input motions are regarded as traveling SV-wave which is vertically incident from a far-field soil region. In which, the equivalent earthquake forces in the frequency domain are calculated using the exterior rigid boundary method and the free field response analysis. For the application, floor response spectra analyses for nuclear containment building on a soil medium is carried out, the obtained results are compared with the free field response by other solution.

THE Be STAR SPECTRA (BeSS) DATABASE

International Nuclear Information System (INIS)

Neiner, C.; De Batz, B.; Cochard, F.; Floquet, M.; Mekkas, A.; Desnoux, V.

2011-01-01

Be stars vary on many timescales, from hours to decades. A long time base of observations to analyze certain phenomena in these stars is therefore necessary. Collecting all existing and future Be star spectra into one database has thus emerged as an important tool for the Be star community. Moreover, for statistical studies, it is useful to have centralized information on all known Be stars via an up-to-date catalog. These two goals are what the Be Star Spectra (BeSS, http://basebe.obspm.fr) database proposes to achieve. The database contains an as-complete-as-possible catalog of known Be stars with stellar parameters, as well as spectra of Be stars from all origins (any wavelength, any epoch, any resolution, etc.). It currently contains over 54,000 spectra of more than 600 different Be stars among the ∼2000 Be stars in the catalog. A user can access and query this database to retrieve information on Be stars or spectra. Registered members can also upload spectra to enrich the database. Spectra obtained by professional as well as amateur astronomers are individually validated in terms of format and science before being included in BeSS. In this paper, we present the database itself as well as examples of the use of BeSS data in terms of statistics and the study of individual stars.

NMR studies of structures of lanthanide dicarboxylate complexes in solution

International Nuclear Information System (INIS)

Choppin, G.R.; Kullberg, L.

PMR pand 13 C shift data were measured for complexes of Pr(III), Eu(III) and Yb(III) with ethylene 1,2-dioxydiacetate (EDODA), ethylene 1,2-dithiodiacetate (EDSDA), and ethylene, 1,2-diaminodiacetate (EDDA). Solubility problems limited analysis of the EDSDA and EDDA data to qualitative evaluation. In the EDSDA complexes, the data indicate that the sulfur atoms do not participate in bonding to the lanthanide cations. Moreover, both carboxylate groups seem to bind Pr and Eu while Yb interacts with only a single carboxylate group. The EDDA complexes are tetradentate with long lived (NMR scale) Ln-N bonds. Shift theory allowed more quantitative analysis of the EDODA complexes. They are tetradentate with a puckered chelate ring and Ln-O(ether) distances of 2.3 A

IRAS low-resolution spectra of galaxies

International Nuclear Information System (INIS)

Cohen, M.; Volk, K.

1989-01-01

The spectra of external galaxies are selected and extracted from the IRAS LRS database. Twenty-one objects present viable spectra. One is a peculiar star-forming E-S0 galaxy. The remainder are all starburst or H II region galaxies. Their average spectrum demonstrates the importance of the PAH emission bands in the 8-23-micron region and reinforces the conclusion reached from ground-based spectra, that there is a strong correlation between the PAH bands and the starburst or H II region character of a galaxy. 32 refs

Effect of inlet conditions on the performance of a palladium membrane reactor

International Nuclear Information System (INIS)

Birdsell, S.A.; Willms, R.S.; Arzu, P.; Costello, A.

1997-10-01

Palladium membrane reactors (PMR) will be used to remove tritium and other hydrogen isotopes from impurities, such as tritiated methane and tritiated water, in the exhaust of the International Thermonuclear Experimental Reactor. In addition to fusion-fuel processing, the PMR system can be used to recover tritium from tritiated waste water. This paper investigates the effect of inlet conditions on the performance of a PMR. A set of experiments were run to determine, independently, the effect of inlet compositions and residence time on performance. Also, the experiments were designed to determine if the injected form of hydrogen (CH 4 or H 2 O) effects performance. Results show that the PMR operates at optimal hydrogen recovery with a broad range of inlet compositions and performance is shown to increase with increased residence time. PMR performance is shown to be independent of whether hydrogen is injected in the form of CH 4 or H 2 O

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra.

Science.gov (United States)

Santoro, Fabrizio; Improta, Roberto; Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

2014-06-05

The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution, exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S0→ La transition from the weak S0→ Lb transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, La < Lb, is the correct one.

Achromatic triplet and athermalized lens assembly for both midwave and longwave infrared spectra

Science.gov (United States)

Kuo, Chih-Wei

2014-02-01

Analytic solutions for finding the achromatic triplet in the midwave and longwave infrared spectra simultaneously are explored. The relationship between the combination of promising refractive materials and the system's optical power is also formulated. The principles for stabilizing the effective focal length of an air-spaced lens group with respect to temperature are explored, and the thermal properties of the optical component and mechanical elements mutually counterbalanced. An optical design based on these achromatic and athermal theories is demonstrated, and the image quality of the lens assembly seems to approach the diffractive limitation.

Nonnegative constraint quadratic program technique to enhance the resolution of γ spectra

Science.gov (United States)

Li, Jinglun; Xiao, Wuyun; Ai, Xianyun; Chen, Ye

2018-04-01

Two concepts of the nonnegative least squares problem (NNLS) and the linear complementarity problem (LCP) are introduced for the resolution enhancement of the γ spectra. The respective algorithms such as the active set method and the primal-dual interior point method are applied to solve the above two problems. In mathematics, the nonnegative constraint results in the sparsity of the optimal solution of the deconvolution, and it is this sparsity that enhances the resolution. Finally, a comparison in the peak position accuracy and the computation time is made between these two methods and the boosted L_R and Gold methods.

Comparative proteomic analysis reveals a dynamic pollen plasma membrane protein map and the membrane landscape of receptor-like kinases and transporters important for pollen tube growth and interaction with pistils in rice.

Science.gov (United States)

Yang, Ning; Wang, Tai

2017-01-05

The coordination of pollen tube (PT) growth, guidance and timely growth arrest and rupture mediated by PT-pistil interaction is crucial for the PT to transport sperm cells into ovules for double fertilization. The plasma membrane (PM) represents an important interface for cell-cell interaction, and PM proteins of PTs are pioneers for mediating PT integrity and interaction with pistils. Thus, understanding the mechanisms underlying these events is important for proteomics. Using the efficient aqueous polymer two-phase system and alkali buffer treatment, we prepared high-purity PM from mature and germinated pollen of rice. We used iTRAQ quantitative proteomic methods and identified 1,121 PM-related proteins (PMrPs) (matched to 899 loci); 192 showed differential expression in the two pollen cell types, 119 increased and 73 decreased in abundance during germination. The PMrP and differentially expressed PMrP sets all showed a functional skew toward signal transduction, transporters, wall remodeling/metabolism and membrane trafficking. Their genomic loci had strong chromosome bias. We found 37 receptor-like kinases (RLKs) from 8 kinase subfamilies and 209 transporters involved in flux of diversified ions and metabolites. In combination with the rice pollen transcriptome data, we revealed that in general, the protein expression of these PMrPs disagreed with their mRNA expression, with inconsistent mRNA expression for 74% of differentially expressed PMrPs. This study identified genome-wide pollen PMrPs, and provided insights into the membrane profile of receptor-like kinases and transporters important for pollen tube growth and interaction with pistils. These pollen PMrPs and their mRNAs showed discordant expression. This work provides resource and knowledge to further dissect mechanisms by which pollen or the PT controls PMrP abundance and monitors interactions and ion and metabolite exchanges with female cells in rice.

Giant Cell Arteritis and Polymyalgia Rheumatica: 2016 Update

Directory of Open Access Journals (Sweden)

Gideon Nesher

2016-10-01

Full Text Available Giant cell arteritis (GCA and polymyalgia rheumatica (PMR are both more common among people of North European decent than among Mediterranean people. Women are 2–3 times more commonly affected. Giant cell arteritis and PMR are extremely rare before age 50 years. Polymyalgia rheumatica may be “isolated” or associated with GCA. There is increased expression of inflammatory cytokines in temporal arteries of PMR patients, without overt histological evidence of arteritis. One-third of “isolated” PMR patients have vascular uptake in positron emission tomography (PET scans, suggesting clinically unrecognized, “hidden” GCA. Typical manifestations of GCA are headache, tenderness over temporal arteries, jaw claudication, PMR, acute vision loss, and low-grade fever. Bilateral aching of the shoulders with morning stiffness is typical for PMR. In both conditions sedimentation rate and C-reactive protein are elevated, and anemia and thrombocytosis may occur. Color duplex ultrasonography of the temporal arteries may aid in GCA diagnosis. Temporal artery biopsy showing vasculitis, often with giant cells, confirms GCA diagnosis. In cases with negative biopsy one must rely on the clinical presentation and laboratory abnormalities. The diagnosis of PMR is made primarily on clinical grounds. Other conditions that may mimic GCA or PMR must be excluded. Glucocorticoids are the treatment of choice for both conditions. Prompt treatment is crucial in GCA, to prevent irreversible complications of acute vision loss and stroke. Addition of low-dose aspirin may further prevent these complications. The average duration of treatment is 2–3 years, but some patients require a prolonged course of treatment, and some may develop disease-related or treatment-related complications. No steroid-sparing agent has been proven to be widely effective thus far, but some promising therapeutic agents are currently being studied.

Determining clinical photon beam spectra from measured depth dose with the Cimmino algorithm

International Nuclear Information System (INIS)

Bloch, P.; Altschuler, M.D.; Bjaerngard, B.E.; Kassaee, A.; McDonough, J.

2000-01-01

A method to determine the spectrum of a clinical photon beam from measured depth-dose data is described. At shallow depths, where the range of Compton-generated electrons increases rapidly with photon energy, the depth dose provides the information to discriminate the spectral contributions. To minimize the influence of contaminating electrons, small (6x6cm2 ) fields were used. The measured depth dose is represented as a linear combination of basis functions, namely the depth doses of monoenergetic photon beams derived by Monte Carlo simulations. The weights of the basis functions were obtained with the Cimmino feasibility algorithm, which examines in each iteration the discrepancy between predicted and measured depth dose. For 6 and 15 MV photon beams of a clinical accelerator, the depth dose obtained from the derived spectral weights was within about 1% of the measured depth dose at all depths. Because the problem is ill conditioned, solutions for the spectrum can fluctuate with energy. Physically realistic smooth spectra for these photon beams appeared when a small margin (about ±1%) was attributed to the measured depth dose. The maximum energy of both derived spectra agreed with the measured energy of the electrons striking the target to within 1 MeV. The use of a feasibility method on minimally relaxed constraints provides realistic spectra quickly and interactively. (author)

BASACF, Integral Neutron Spectra Adjustment and Dosimetry

International Nuclear Information System (INIS)

Tichy, Milos

1996-01-01

1 - Description of program or function: Adjustment of a neutron spectrum based on integral detector measurements and calculation of an integral dosimetric quantity (integral flux, d.p.a., dose equivalent) and its variance. The program requires measured data (activities and their covariance matrix) and a priori information (spectrum, dosimetry cross sections, integral quantity conversion factor and their covariance matrices). All a priori covariance matrices can be read in from a file prepared by some other code or can be generated by means of three different methods (by subroutines included in the program). A subroutine which can normalize the a priori flux to measured data is also included. The program provides also adjusted dosimetry cross sections (with covariance matrix) so that it can be used for an adjustment of cross sections (or response functions of e.g. Bonner balls) by measurements in well-known neutron spectra. 2 - Method of solution: Bayesian theorem on conditional probability applied to linearized relation between activities, dosimetry cross sections and flux. All probability distributions are supposed to be normal and this supposition leads to minimizing of the same functional as least squares method (STAY'SL). This task is solved by a covariance filter method which avoids any matrix inversion and is numerically robust and stable. 3 - Restrictions on the complexity of the problem: This version can use 45 energy groups and 5 detectors and occupies 310 kB of main memory. This restriction can be modified according to available memory. The covariance matrix of activities is supposed diagonal. A solution is produced for any set of input data but in the case of non-consistent data, when measured activities do not match the a priori flux, the solution is not very meaningful

EFFECTS OF FORSTERITE GRAIN SHAPE ON INFRARED SPECTRA

International Nuclear Information System (INIS)

Koike, C.; Imai, Y.; Chihara, H.; Murata, K.; Tsuchiyama, A.; Suto, H.; Tachibana, S.; Ohara, S.

2010-01-01

The Infrared Space Observatory (ISO) detected several sharp infrared features around young stars, comets, and evolved stars. These sharp features were identified as Mg-rich crystalline silicates of forsterite and enstatite by comparison with spectra from laboratory data. However, certain infrared emission bands in the observed spectra cannot be identified because they appear at slightly shorter wavelengths than the peaks in forsterite laboratory spectra, where the shapes of forsterite particles are irregular. To solve this problem, we measured infrared spectra of forsterite grains of various shapes (irregular, plate-like with no sharp edges, elliptical, cauliflower, and spherical) in the infrared spectral region between 5 and 100 μm. The spectra depend on particle shape. The spectra of the 11, 19, 23, and 33 μm bands, in particular, are extremely sensitive to particle shape, whereas some peaks such as the 11.9, 49, and 69 μm bands remained almost unchanged despite different particle shapes. This becomes most evident from the spectra of near-spherical particles produced by annealing an originally amorphous silicate sample at temperature from 600 to 1150 deg. C. The spectra of these samples differ strongly from those of other ones, showing peaks at much shorter wavelengths. At a higher annealing temperature of 1200 deg. C, the particle shapes changed drastically from spherical to irregular and the spectra became similar to those of forsterite particles with irregular shapes. Based on ISO data and other observational data, the spectra of outflow sources and disk sources may correspond to differences in forsterite shape, and further some unidentified peaks, such as those at 32.8 or 32.5 μm, may be due to spherical or spherical-like forsterite.

Pattern recognition in spectra

International Nuclear Information System (INIS)

Gebran, M; Paletou, F

2017-01-01

We present a new automated procedure that simultaneously derives the effective temperature T eff , surface gravity log g , metallicity [ Fe/H ], and equatorial projected rotational velocity v e sin i for stars. The procedure is inspired by the well-known PCA-based inversion of spectropolarimetric full-Stokes solar data, which was used both for Zeeman and Hanle effects. The efficiency and accuracy of this procedure have been proven for FGK, A, and late type dwarf stars of K and M spectral types. Learning databases are generated from the Elodie stellar spectra library using observed spectra for which fundamental parameters were already evaluated or with synthetic data. The synthetic spectra are calculated using ATLAS9 model atmospheres. This technique helped us to detect many peculiar stars such as Am, Ap, HgMn, SiEuCr and binaries. This fast and efficient technique could be used every time a pattern recognition is needed. One important application is the understanding of the physical properties of planetary surfaces by comparing aboard instrument data to synthetic ones. (paper)

A Moessbauer study on the photolysis of potassium trisoxalatoferrate(III) in solid and solutions

International Nuclear Information System (INIS)

Sato, H.; Tominaga, T.

1977-01-01

The photolysis of potassium trisoxalatoferrate(III) in solid and aqueous solutions was studied by Moessbauer spectroscopy. A ferrous species was mainly detected as an intermediate product in the photoirradiated solutions. A tentative mechanism was proposed for the overall reactions in and after the photolysis of this compound. The Moessbauer spectra were measured with a Hitachi AA-40 or Shimadzu MEG-2 Moessbauer spectrometer against Co-57 in copper foil. Acrylic holders (32 mm in diameter) were used for measurements of solutions: the irradiated solution was quickly frozen before measurement by adding it dropwise into the acrylic holder which had been cooled with liquid nitrogen or dry-ice. (T.I.)

Application of carbon-coated TiO2 for decomposition of methylene blue in a photocatalytic membrane reactor

International Nuclear Information System (INIS)

Mozia, Sylwia; Toyoda, Masahiro; Inagaki, Michio; Tryba, Beata; Morawski, Antoni W.

2007-01-01

An application of carbon-coated TiO 2 for decomposition of methylene blue (MB) in a photocatalytic membrane reactor (PMR), coupling photocatalysis and direct contact membrane distillation (DCMD) was investigated. Moreover, photodegradation of a model pollutant in a batch reactor without membrane distillation (MD) was also examined. Carbon-modified TiO 2 catalysts containing different amount of carbon and commercially available TiO 2 (ST-01) were used in this study. The carbon-coated catalyst prepared from a mixture of ST-01 and polyvinyl alcohol in the mass ratio of 70/30 was the most effective in degradation of MB from all of the photocatalysts applied. Photodecomposition of MB on the recovered photocatalysts was lower than on the fresh ones. The photodegradation of MB in the PMR was slower than in the batch reactor, what probably resulted from shorter time of exposure of the catalyst particles to UV irradiation. The MD process could be successfully applied for separation of photocatalyst and by-products from the feed solution

Vibrational studies in aqueous solutions. Part II. The acid oxalate ion and oxalic acid

Science.gov (United States)

Shippey, T. A.

1980-08-01

Assignments for oxalic acid in solution are re-examined. A detailed assignment of the IR and Raman spectra of the acid oxalate ion is presented for the first time. Raman spectroscopy is used to study the first ionization of oxalic acid.

On the state of phosphomolybdenovanadic heteropolyblue in aqueous solutions

International Nuclear Information System (INIS)

Kuznetsova, L.I.; Yurchenko, Eh.N.; Maksimovskaya, R.I.; Kirik, N.P.; Matveev, K.I.

1977-01-01

The effect has been investigated of pH solution on the state of the phosphomolybdenovanadic heteropolyblues of the 12. series, containing n=1,2,3,6 atoms of vanadium (6). It has been shown that the free VO 2+ intrusion into the sphere of heteropolyanions takes place alongside with pH increasing from 1 to 3. At the some time the rate of oxidation of the heteropolyblue solutions by oxygen and the optical density of solutions increase too. The dissociation constants of the heteropolyblue molecule in acid medium increase with increasing of the quantity of vanadium atoms. It has been shown that stability of heteropolyblue in relation to molybdenum decreases with increasing of its quantity in the heteropolyblue molecule. Using precipitation of the heteropolyanions by the cation of tetraethyl ammonium, it has been shown that heteropolyanions can consist of 1,2,3 and 6 atoms of V(6). The state of heteropolyblues in an aqueous solution is characterized by electron absorption spectra

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

Science.gov (United States)

Shimada, Toru; Hasegawa, Takeshi

2017-10-01

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

Electrochemiluminescence of fluorescein in alkaline solution at a polycrystalline gold electrode

International Nuclear Information System (INIS)

Shi Mingjuan; Cui Hua

2007-01-01

The electrochemiluminescence (ECL) behavior of fluorescein at a polycrystalline gold electrode was studied under conventional cyclic voltammetric conditions. Five ECL peaks were observed at 0.94 (ECL-1), 1.51 (ECL-2), 1.34 (ECL-3), -0.06 (ECL-4), -0.73 to -1.11 V (ECL-5, a broad weak wave) (vs. SCE), respectively, on the curve of ECL intensity versus potential. These ECL peaks were found to depend on the pH of the solution, supporting electrolyte, potential scan ranges and directions. The emitter of ECL peaks was identified as fluorescein or eosin Y produced on the electrode by analyzing the ECL spectra and fluorescence spectra. The mechanisms for ECL peaks have been proposed due to the reactions of fluorescein and the electro-oxidation product of fluorescein with various oxygen-containing species in the solution or electrogenerated at different applied potentials such as O 2 , O 2 .- , HO 2 - , and BrO - . Singlet molecular oxygen was generated during the reactions and transferred its energy to the ECL emitter such as fluorescein or eosin Y, emitting light

Raman Spectra from Pesticides on the Surface of Fruits

International Nuclear Information System (INIS)

Zhang, P X; Zhou Xiaofang; Cheng, Andrew Y S; Fang Yan

2006-01-01

Raman spectra of several vegetables and fruits were studied by micro-Raman spectrometer (514.5 nm) and Near-infrared Fourier Transform Raman spectrometer (FTRaman). It is shown that at 514.5 nm excitation, most of the spectra are from that of carotene with some very strong fluorescence in some cases. While at 1064 nm wavelength excitation, the spectra from the different samples demonstrate different characteristic Raman spectra without fluorescence. We discuss the spectroscopic difference by the two excitation wavelengths, and the application of Raman spectra for detection of pesticides left on the surface of vegetables and fruits. Raman spectra of fruits and pesticides were successfully recorded, and using the FT-Raman spectra the pesticides left on the surface of the fruits can be detected conveniently

Benchmark of the non-parametric Bayesian deconvolution method implemented in the SINBAD code for X/γ rays spectra processing

Energy Technology Data Exchange (ETDEWEB)

Rohée, E. [CEA, LIST, Laboratoire Capteurs et Architectures Electroniques, F-91191 Gif-sur-Yvette (France); Coulon, R., E-mail: romain.coulon@cea.fr [CEA, LIST, Laboratoire Capteurs et Architectures Electroniques, F-91191 Gif-sur-Yvette (France); Carrel, F. [CEA, LIST, Laboratoire Capteurs et Architectures Electroniques, F-91191 Gif-sur-Yvette (France); Dautremer, T.; Barat, E.; Montagu, T. [CEA, LIST, Laboratoire de Modélisation et Simulation des Systèmes, F-91191 Gif-sur-Yvette (France); Normand, S. [CEA, DAM, Le Ponant, DPN/STXN, F-75015 Paris (France); Jammes, C. [CEA, DEN, Cadarache, DER/SPEx/LDCI, F-13108 Saint-Paul-lez-Durance (France)

2016-11-11

Radionuclide identification and quantification are a serious concern for many applications as for in situ monitoring at nuclear facilities, laboratory analysis, special nuclear materials detection, environmental monitoring, and waste measurements. High resolution gamma-ray spectrometry based on high purity germanium diode detectors is the best solution available for isotopic identification. Over the last decades, methods have been developed to improve gamma spectra analysis. However, some difficulties remain in the analysis when full energy peaks are folded together with high ratio between their amplitudes, and when the Compton background is much larger compared to the signal of a single peak. In this context, this study deals with the comparison between a conventional analysis based on “iterative peak fitting deconvolution” method and a “nonparametric Bayesian deconvolution” approach developed by the CEA LIST and implemented into the SINBAD code. The iterative peak fit deconvolution is used in this study as a reference method largely validated by industrial standards to unfold complex spectra from HPGe detectors. Complex cases of spectra are studied from IAEA benchmark protocol tests and with measured spectra. The SINBAD code shows promising deconvolution capabilities compared to the conventional method without any expert parameter fine tuning.

Influence of TiO2 Nanocrystals Fabricating Dye-Sensitized Solar Cell on the Absorption Spectra of N719 Sensitizer

Directory of Open Access Journals (Sweden)

Puhong Wen

2012-01-01

Full Text Available The absorption spectra of N719 sensitizer anchored on the films prepared by TiO2 nanocrystals with different morphology and size were investigated for improving the performance of dye-sensitized solar cell (DSC. We find that the morphology and size of TiO2 nanocrystals can affect the UV-vis and FT-IR spectra of the sensitizer anchored on their surfaces. In particular, the low-energy metal-to-ligand charge-transfer transitions (MLCT band in the visible absorption spectra of N719 is strongly affected, and locations of these MLCT bands revealed larger differences. The results indicate that there is a red shift of MLCT band in the spectra obtained by using TiO2 nanocrystals with long morphology and large size compared to that in solution. And it produced a larger red-shift on the MLCT band after TiO2 nanocrystals with small size mixed with some long nanocrystals. Accordingly, the utilization rate to visible light is increased. This is a reason why the DSC prepared by using such film as a photoelectrode has better performance than before mixing.

Composite Spectra Paper 1: HR 6902

Indian Academy of Sciences (India)

tribpo

spectra; in many cases we have used the maximum width permitted by the optics of ... 10 mЕ, corresponding to 1 µm the plate, are the norm. ..... an inequality ..... on the spectra of HR 6902, we have thought it appropriate to weight the four ...

Plasmon interactions between gold nanoparticles in aqueous solution with controlled spatial separation

DEFF Research Database (Denmark)

Sendroiu, I.E.; Mertens, Stijn; Schiffrin, D.J.

2006-01-01

The effects of interparticle distance on the UV-visible absorption spectrum of gold nanocrystals aggregates in aqueous solution have been investigated. The aggregates were produced by ion-templated chelation of omega-mercaptocarboxylic acid ligands covalently attached to the nanoparticles surface....... Variation of the ligand chain length provides control over the interparticle separation in the aggregates. The UV-visible spectra consist typically of a single particle band and a secondary band at higher wavelengths associated with the formation of aggregates in solution. The position of the latter depends...

Climatology of tropospheric vertical velocity spectra

Science.gov (United States)

Ecklund, W. L.; Gage, K. S.; Balsley, B. B.; Carter, D. A.

1986-01-01

Vertical velocity power spectra obtained from Poker Flat, Alaska; Platteville, Colorado; Rhone Delta, France; and Ponape, East Caroline Islands using 50-MHz clear-air radars with vertical beams are given. The spectra were obtained by analyzing the quietest periods from the one-minute-resolution time series for each site. The lengths of available vertical records ranged from as long as 6 months at Poker Flat to about 1 month at Platteville. The quiet-time vertical velocity spectra are shown. Spectral period ranging from 2 minutes to 4 hours is shown on the abscissa and power spectral density is given on the ordinate. The Brunt-Vaisala (B-V) periods (determined from nearby sounding balloons) are indicated. All spectra (except the one from Platteville) exhibit a peak at periods slightly longer than the B-V period, are flat at longer periods, and fall rapidly at periods less than the B-V period. This behavior is expected for a spectrum of internal waves and is very similar to what is observed in the ocean (Eriksen, 1978). The spectral amplitudes vary by only a factor of 2 or 3 about the mean, and show that under quiet conditions vertical velocity spectra from the troposphere are very similar at widely different locations.

Path spectra derived from inversion of source and site spectra for earthquakes in Southern California

Science.gov (United States)

Klimasewski, A.; Sahakian, V. J.; Baltay, A.; Boatwright, J.; Fletcher, J. B.; Baker, L. M.

2017-12-01

A large source of epistemic uncertainty in Ground Motion Prediction Equations (GMPEs) is derived from the path term, currently represented as a simple geometric spreading and intrinsic attenuation term. Including additional physical relationships between the path properties and predicted ground motions would produce more accurate and precise, region-specific GMPEs by reclassifying some of the random, aleatory uncertainty as epistemic. This study focuses on regions of Southern California, using data from the Anza network and Southern California Seismic network to create a catalog of events magnitude 2.5 and larger from 1998 to 2016. The catalog encompasses regions of varying geology and therefore varying path and site attenuation. Within this catalog of events, we investigate several collections of event region-to-station pairs, each of which share similar origin locations and stations so that all events have similar paths. Compared with a simple regional GMPE, these paths consistently have high or low residuals. By working with events that have the same path, we can isolate source and site effects, and focus on the remaining residual as path effects. We decompose the recordings into source and site spectra for each unique event and site in our greater Southern California regional database using the inversion method of Andrews (1986). This model represents each natural log record spectra as the sum of its natural log event and site spectra, while constraining each record to a reference site or Brune source spectrum. We estimate a regional, path-specific anelastic attenuation (Q) and site attenuation (t*) from the inversion site spectra and corner frequency from the inversion event spectra. We then compute the residuals between the observed record data, and the inversion model prediction (event*site spectra). This residual is representative of path effects, likely anelastic attenuation along the path that varies from the regional median attenuation. We examine the

Multifractal spectra in shear flows

Science.gov (United States)

Keefe, L. R.; Deane, Anil E.

1989-01-01

Numerical simulations of three-dimensional homogeneous shear flow and fully developed channel flow, are used to calculate the associated multifractal spectra of the energy dissipation field. Only weak parameterization of the results with the nondimensional shear is found, and this only if the flow has reached its asymptotic development state. Multifractal spectra of these flows coincide with those from experiments only at the range alpha less than 1.

Experimental phase diagram for random laser spectra

International Nuclear Information System (INIS)

El-Dardiry, Ramy G S; Mooiweer, Ronald; Lagendijk, Ad

2012-01-01

We systematically study the presence of narrow spectral features in a wide variety of random laser samples. Less gain or stronger scattering are shown to lead to a crossover from spiky to smooth spectra. A decomposition of random laser spectra into a set of Lorentzians provides unprecedented detail in the analysis of random laser spectra. We suggest an interpretation in terms of mode competition that enables an understanding of the observed experimental trends. In this interpretation, smooth random laser spectra are a consequence of competing modes for which the loss and gain are proportional. Spectral spikes are associated with modes that are uncoupled from the mode competition in the bulk of the sample. (paper)

Contribution to the study of turbulence spectra

Science.gov (United States)

Dumas, R.

1979-01-01

An apparatus suitable for turbulence measurement between ranges of 1 to 5000 cps and from 6 to 16,000 cps was developed and is described. Turbulence spectra downstream of the grills were examined with reference to their general characteristics, their LF qualities, and the effects of periodic turbulence. Medium and HF are discussed. Turbulence spectra in the boundary layers are similarly examined, with reference to their fluctuations at right angles to the wall, and to lateral fluctuations. Turbulence spectra in a boundary layer with suction to the wall is discussed. Induced turbulence, and turbulence spectra at high Reynolds numbers. Calculations are presented relating to the effect of filtering on the value of the correlations in time and space.

MvaT Family Proteins Encoded on IncP-7 Plasmid pCAR1 and the Host Chromosome Regulate the Host Transcriptome Cooperatively but Differently.

Science.gov (United States)

Yun, Choong-Soo; Takahashi, Yurika; Shintani, Masaki; Takeda, Toshiharu; Suzuki-Minakuchi, Chiho; Okada, Kazunori; Yamane, Hisakazu; Nojiri, Hideaki

2016-02-01

MvaT proteins are members of the H-NS family of proteins in pseudomonads. The IncP-7 conjugative plasmid pCAR1 carries an mvaT-homologous gene, pmr. In Pseudomonas putida KT2440 bearing pCAR1, pmr and the chromosomally carried homologous genes, turA and turB, are transcribed at high levels, and Pmr interacts with TurA and TurB in vitro. In the present study, we clarified how the three MvaT proteins regulate the transcriptome of P. putida KT2440(pCAR1). Analyses performed by a modified chromatin immunoprecipitation assay with microarray technology (ChIP-chip) suggested that the binding regions of Pmr, TurA, and TurB in the P. putida KT2440(pCAR1) genome are almost identical; nevertheless, transcriptomic analyses using mutants with deletions of the genes encoding the MvaT proteins during the log and early stationary growth phases clearly suggested that their regulons were different. Indeed, significant regulon dissimilarity was found between Pmr and the other two proteins. Transcription of a larger number of genes was affected by Pmr deletion during early stationary phase than during log phase, suggesting that Pmr ameliorates the effects of pCAR1 on host fitness more effectively during the early stationary phase. Alternatively, the similarity of the TurA and TurB regulons implied that they might play complementary roles as global transcriptional regulators in response to plasmid carriage. Copyright © 2016, American Society for Microbiology. All Rights Reserved.

Association between rheumatic diseases and cancer: results from a clinical practice cohort study.

Science.gov (United States)

Bellan, Mattia; Boggio, Enrico; Sola, Daniele; Gibbin, Antonello; Gualerzi, Alessandro; Favretto, Serena; Guaschino, Giulia; Bonometti, Ramona; Pedrazzoli, Roberta; Pirisi, Mario; Sainaghi, Pier Paolo

2017-08-01

The association between cancer and immune-mediated rheumatic conditions is controversial, especially as far as polymyalgia rheumatica (PMR) is concerned. Furthermore, no clinical feature has been shown to be suggestive of a paraneoplastic rheumatic syndrome. With the present study, we aim to address both these issues. The study population comprised N = 1750 patients, including N = 100 with PMR, who attended our tertiary immuno-rheumatology clinic between January 1, 2005 and November 30, 2012. A rheumatic disease was deemed paraneoplastic if cancer had been diagnosed in the 2 years preceding or following its onset. The probability of a significant association between a specific rheumatic disease and cancer was evaluated by computing the odds ratio (OR): N = 702 patients with osteoarthritis serving as controls. Furthermore, clinical features distinguishing paraneoplastic rheumatic diseases were searched for by univariate and multivariate analysis. Sjogren's syndrome (SS) [OR 3.6 (CI 95% 1.7-7.5)], PMR (OR 5.1 CI 95% 2.9-8.9), dermatomyositis/polymyositis [OR 12.09 (CI 95% 2.6-55.8)] and vasculitis [OR 3.70 (CI 95% 1.81-7.52)] are associated with cancer. At multivariate analysis, older age is associated with cancer among SS patients (p = 0.03), while in the PMR group, older age, male gender, and ≥6 tender joints are independent predictors of paraneoplastic PMR (p rheumatic manifestations, including PMR. Older age, male gender and a more extensive joint involvement should be considered red flags for paraneoplastic PMR.

Exact quantum solutions for some asymmetrical two-well potentials

International Nuclear Information System (INIS)

Ley-Koo, E.

1985-01-01

We discuss several points of interest in the study of two-well potentials in quantum mechanics courses. In particular, we construct the solutions of the Schroedinger equation for rectangular-well, harmonic-oscillator and triangular-well potentials with a delta-function potential superimposed in different positions. The energy spectra and eigenfunctions of such systems are presented and analyzed for different intensities and positions of the delta-function potential. (author)

Classical and quantum molecular dynamics in NMR spectra

CERN Document Server

Szymański, Sławomir

2018-01-01

The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As ...

Pre-processing of Fourier transform infrared spectra by means of multivariate analysis implemented in the R environment.

Science.gov (United States)

Banas, Krzysztof; Banas, Agnieszka; Gajda, Mariusz; Pawlicki, Bohdan; Kwiatek, Wojciech M; Breese, Mark B H

2015-04-21

Pre-processing of Fourier transform infrared (FTIR) spectra is typically the first and crucial step in data analysis. Very often hyperspectral datasets include the regions characterized by the spectra of very low intensity, for example two-dimensional (2D) maps where the areas with only support materials (like mylar foil) are present. In that case segmentation of the complete dataset is required before subsequent evaluation. The method proposed in this contribution is based on a multivariate approach (hierarchical cluster analysis), and shows its superiority when compared to the standard method of cutting-off by using only the mean spectral intensity. Both techniques were implemented and their performance was tested in the R statistical environment - open-source platform - that is a favourable solution if the repeatability and transparency are the key aspects.

Removal of copper and nickel contaminants from Si surface by use of cyanide solutions

International Nuclear Information System (INIS)

Fujiwara, N.; Liu, Y.-L.; Nakamura, T.; Maida, O.; Takahashi, M.; Kobayashi, H.

2004-01-01

The cleaning method using cyanide solutions has been developed to remove heavy metals such as copper (Cu) and nickel (Ni) from Si surfaces. Immersion of Si wafers with both Cu and Ni contaminants in potassium cyanide (KCN) solutions of methanol at room temperature decreases these surface concentrations below the detection limit of total reflection X-ray fluorescence spectroscopy of ∼3x10 9 atoms/cm 2 . UV spectra of the KCN solutions after cleaning of the Cu-contaminated Si surface show that stable copper-cyanide complexes are formed in the solution, leading to the prevention of the re-adsorption of copper in the solutions. From the complex stability constants, it is concluded that the Cu(CN) 4 3- is the most dominant species in the KCN solutions

Infrared spectra of volatile adduct of uranyl pivaloyltrifluoroacetonate with hexamethylphosphorotriamide

International Nuclear Information System (INIS)

Bukhmarina, V.N.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

1983-01-01

Adduct of uranyl pivaloyltrifluoroacetonate with hexamethylphosphortriamide (1), sublimated without decomposition and characterized by a high thermal stability, has been synthesized, as well as adducts of uranyl dipivaloylmethanate with hexamethylphosphortriamide (2) and dimethyl sulfoxide (3), sublimated with partial dissociation. IR spectra of crystalline adducts 1-3, their solutions in benzene; gaseous and matrix-isolated adduct 1 have been measured. It is shown that in gaseous phase 1 exists practically completely in non-dissociated form. It is detected that uranyl group in crystalline 1 and 2 and in matrix-isolated 1 in contrast to crystalline 3 and previously studied adducts of uranyl β-diketonates has an asymmetric structure. Strength constants of uranyl group in crystalline 1-3 and matrix-isolated 1 are determined

Investigation of thermochemical conversions of coal pitches using high resolution PMR and IR spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Kekin, N.A.; Belkina, T.V.; Stepanenko, M.A.; Gordienko, V.G.

1982-01-01

The hydrogen bonds in organic compounds present in coal pitch and fractions were investigated by infrared spectroscopy and proton magnetic resonance. The investigation was extended to include pitch that was thermally treated at 360 degrees C to raise the softening point to 85-90 degrees C. The infrared spectra revealed hydrogen present in OH groups, NH groups, COOH groups, unsaturated carbon double bonds, and multiple carbon double bonds. It was also determined that thermal treating increased the hydrogen present in aromatic compounds and decreased hydrogen present in aliphatic forms. (JMT)

High-resolution neutron spectroscopy on protein solution samples

International Nuclear Information System (INIS)

Grimaldo, M.; Henning, M.; Roosen-Runge, F.; Seydel, T.; Jalarvo, N.; Zamponi, M.; Zanini, F.; Zhang, F.; Schreiber, F.

2015-01-01

Proteins in solution are subject to a complex superposition of global translational and rotational diffusion as well as internal relaxations covering a wide range of time scales. With the advent of new high-flux neutron spectrometers in combination with enhanced analysis frameworks it has become possible to separate these different contributions. We discuss new approaches to the analysis by presenting example spectra and fits from data recorded on the backscattering spectrometers IN16, IN16B, and BASIS on the same protein solution sample. We illustrate the separation of the rotational and translational diffusion contribution, the accurate treatment of the solvent contribution, and the extraction of information on internal fluctuations. We also highlight the progress made in passing from second- to third-generation backscattering spectrometers. (authors)

FTIR spectra of the solid solutions (Na0.88K0.12)VO3, (Na0.5K0.5)VO3, and Na(V0.66P0.34)O3

Science.gov (United States)

de Waal, D.; Heyns, A. M.

1992-03-01

It is known that three different solid solutions, (Na0.88K0.12)VO3, (Na0.5K0.5)VO3 and Na(V0.66P0.34)O3, form in the (Na,K)(V,P)O3 system. These compounds all have monoclinic crystal structures similar to the pure alkali metal metavanadates containing small cations, e.g. Li+ and Na+ (Space group C2/c). Metavanadates with large cations like K+, Rb+, C+s and NH+4 form orthorhombic crystals, space group Pbcm. All those are structurally related to the silicate pyroxenes. Na(V0.66P0.34)O3 and (Na0.88K0.12)VO3 have the same modified diopside structure as (alpha) - NaVO3 while (Na0.5K0.5)VO3 adopts the true diopside structure. The infrared spectra of the three solid solutions are reported here in comparison with those of (alpha) -NaVO3 and KVO3. The results are also correlated with those obtained in two independent high pressure Raman studies of NH4VO3 and RbVO3 as the introduction of a larger cation like K+ should increase the pressure in the structure.

Parametrization relating the fermionic mass spectra

International Nuclear Information System (INIS)

Kleppe, A.

1993-01-01

When parametrizing the fermionic mass spectra in terms of the unit matrix and a recursive matrix scrR 0 , which corresponds to an underlying scaling pattern in the mass spectra, each fermionic sector is characterized by three parameters: k, α, and R. Using the set of relations displayed by the parameters of the different sectors, it is possible to formulate a ''family Lagrangian'' which for each sector encompasses all the families. Relations between quark masses are furthermore deduced from these ''family Lagrangians.'' Using the relations between the parameters of the different charge sectors, it is also possible to ''derive'' the quark mass spectra from the (charged) leptonic mass spectrum

Recent palladium membrane reactor development at the tritium systems test assembly

International Nuclear Information System (INIS)

Scott, W.R.; Birdsell, S.A.; Wilhelm, R.C.

1995-01-01

The palladium membrane reactor (PMR) is being investigated as a means for recovering hydrogen isotopes (including tritium) from compounds such as water and methane. Previous work with protiated water and methane showed that this device can be used to obtain high hydrogen recovery efficiencies using a single processing pass and with essentially no waste production. With these successful proof-of-principle results completed, recent work has focused on PMR development. This included studies of various geometries and testing with tritium. The results, which are reported here, have led to a better understanding of the PMR and will lead to the ultimate goal of building a production PMR and putting it into practical tritium processing service. 3 refs., 5 figs., 1 tab

The FTS atomic spectrum tool (FAST) for rapid analysis of line spectra

Science.gov (United States)

Ruffoni, M. P.

2013-07-01

The FTS Atomic Spectrum Tool (FAST) is an interactive graphical program designed to simplify the analysis of atomic emission line spectra obtained from Fourier transform spectrometers. Calculated, predicted and/or known experimental line parameters are loaded alongside experimentally observed spectral line profiles for easy comparison between new experimental data and existing results. Many such line profiles, which could span numerous spectra, may be viewed simultaneously to help the user detect problems from line blending or self-absorption. Once the user has determined that their experimental line profile fits are good, a key feature of FAST is the ability to calculate atomic branching fractions, transition probabilities, and oscillator strengths-and their uncertainties-which is not provided by existing analysis packages. Program SummaryProgram title: FAST: The FTS Atomic Spectrum Tool Catalogue identifier: AEOW_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEOW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 293058 No. of bytes in distributed program, including test data, etc.: 13809509 Distribution format: tar.gz Programming language: C++. Computer: Intel x86-based systems. Operating system: Linux/Unix/Windows. RAM: 8 MB minimum. About 50-200 MB for a typical analysis. Classification: 2.2, 2.3, 21.2. Nature of problem: Visualisation of atomic line spectra including the comparison of theoretical line parameters with experimental atomic line profiles. Accurate intensity calibration of experimental spectra, and the determination of observed relative line intensities that are needed for calculating atomic branching fractions and oscillator strengths. Solution method: FAST is centred around a graphical interface, where a user may view sets of experimental line profiles and compare

Differential dpa calculations with SPECTRA-PKA

Science.gov (United States)

Gilbert, M. R.; Sublet, J.-Ch.

2018-06-01

The processing code SPECTRA-PKA produces energy spectra of primary atomic recoil events (or primary knock-on atoms, PKAs) for any material composition exposed to an irradiation spectrum. Such evaluations are vital inputs for simulations aimed at understanding the evolution of damage in irradiated material, which is generated in cascade displacement events initiated by PKAs. These PKA spectra present the full complexity of the input (to SPECTRA-PKA) nuclear data-library evaluations of recoil events. However, the commonly used displacements per atom (dpa) measure, which is an integral measure over all possible recoil events of the displacement damage dose, is still widely used and has many useful applications - as both a comparative and correlative quantity. This paper describes the methodology employed that allows the SPECTRA-PKA code to evaluate dpa rates using the energy-dependent recoil (PKA) cross section data used for the PKA distributions. This avoids the need for integral displacement kerma cross sections and also provides new insight into the relative importance of different reaction channels (and associated different daughter residual and emitted particles) to the total integrated dpa damage dose. Results are presented for Fe, Ni, W, and SS316. Fusion dpa rates are compared to those in fission, highlighting the increased contribution to damage creation in the former from high-energy threshold reactions.

Long-duration nano-second single pulse lasers for observation of spectra from bulk liquids at high hydrostatic pressures

International Nuclear Information System (INIS)

Thornton, Blair; Sakka, Tetsuo; Masamura, Tatsuya; Tamura, Ayaka; Takahashi, Tomoko; Matsumoto, Ayumu

2014-01-01

The influence of laser pulse duration on the spectral emissions observed from bulk ionic solutions has been investigated for hydrostatic pressures between 0.1 and 30 MPa. Transient pressure, shadowgraph imaging and spectroscopic measurements were performed for single pulses of duration 20 and 150 ns. The transient pressure measurements show that for hydrostatic pressures up to 30 MPa, propagation of the high-pressure shockwave generated by the focused laser causes the local pressure to reduce below ambient levels during the time frame that spectroscopic measurements can be made. The pressure impulse and subsequent reduction in pressure are larger, with the latter lasting longer for the 150 ns pulse compared to a 20 ns pulse of the same energy. The 150 ns pulse generates larger cavities with significant enhancement of the spectral emissions observed compared to the 20 ns duration pulse for pressures up to 30 MPa. The results demonstrate that laser-induced breakdown using a long ns duration pulse offers an advantage over conventional, short ns duration pulses for the analysis of bulk ionic solutions at hydrostatic pressures between 0.1 and 30 MPa. - Highlights: • Long-ns-duration laser pulses enhance the spectra observed from bulk solutions. • Laser-induced shockwaves momentarily reduce pressures to below ambient levels. • 150 ns pulses generate larger cavities than 20 ns pulses of the same energy. • Hydrostatic pressures < 30 MPa have no significant effect on the observed spectra

Artificial intelligence analysis of paraspinal power spectra.

Science.gov (United States)

Oliver, C W; Atsma, W J

1996-10-01

OBJECTIVE: As an aid to discrimination of sufferers with back pain an artificial intelligence neural network was constructed to differentiate paraspinal power spectra. DESIGN: Clinical investigation using surface electromyography. METHOD: The surface electromyogram power spectra from 60 subjects, 33 non-back-pain sufferers and 27 chronic back pain sufferers were used to construct a back propagation neural network that was then tested. Subjects were placed on a test frame in 30 degrees of lumbar forward flexion. An isometric load of two-thirds maximum voluntary contraction was held constant for 30 s whilst surface electromyograms were recorded at the level of the L(4-5). Paraspinal power spectra were calculated and loaded into the input layer of a three-layer back propagation network. The neural network classified the spectra into normal or back pain type. RESULTS: The back propagation neural was shown to have satisfactory convergence with a specificity of 79% and a sensitivity of 80%. CONCLUSIONS: Artificial intelligence neural networks appear to be a useful method of differentiating paraspinal power spectra in back-pain sufferers.

The spanwise spectra in wall-bounded turbulence

Science.gov (United States)

Wang, Hong-Ping; Wang, Shi-Zhao; He, Guo-Wei

2018-06-01

The pre-multiplied spanwise energy spectra of streamwise velocity fluctuations are investigated in this paper. Two distinct spectral peaks in the spanwise spectra are observed in low-Reynolds-number wall-bounded turbulence. The spectra are calculated from direct numerical simulation (DNS) of turbulent channel flows and zero-pressure-gradient boundary layer flows. These two peaks locate in the near-wall and outer regions and are referred to as the inner peak and the outer peak, respectively. This result implies that the streamwise velocity fluctuations can be separated into large and small scales in the spanwise direction even though the friction Reynolds number Re_τ can be as low as 1000. The properties of the inner and outer peaks in the spanwise spectra are analyzed. The locations of the inner peak are invariant over a range of Reynolds numbers. However, the locations of the outer peak are associated with the Reynolds number, which are much higher than those of the outer peak of the pre-multiplied streamwise energy spectra of the streamwise velocity.

Seismic spectra of events at regional distances

International Nuclear Information System (INIS)

Springer, D.L.; Denny, M.D.

1976-01-01

About 40 underground nuclear explosions detonated at the Nevada Test Site (NTS) were chosen for analysis of their spectra and any relationships they might have to source parameters such as yield, depth of burial, etc. The sample covered a large yield range (less than 20 kt to greater than 1 Mt). Broadband (0.05 to 20 Hz) data recorded by the four-station seismic network operated by Lawrence Livermore Laboratory were analyzed in a search for unusual explosion signatures in their spectra. Long time windows (total wave train) as well as shorter windows (for instance, P/sub n/) were used as input to calculate the spectra. Much variation in the spectra of the long windows is typical although some gross features are similar, such as a dominant peak in the microseismic window. The variation is such that selection of corner frequencies is impractical and yield scaling could not be determined. Spectra for one NTS earthquake showed more energy in the short periods (less than 1 sec) as well as in the long periods (greater than 8 sec) compared to those for NTS explosions

Sequential Analysis of Gamma Spectra

International Nuclear Information System (INIS)

Fayez-Hassan, M.; Hella, Kh.M.

2009-01-01

This work shows how easy one can deal with a huge number of gamma spectra. The method can be used for radiation monitoring. It is based on the macro feature of the windows XP connected to QBASIC software. The routine was used usefully in generating accurate results free from human errors. One hundred measured gamma spectra were fully analyzed in 10 minutes using our fast and automated method controlling the Genie 2000 gamma acquisition analysis software.

Time-dependent radiolytic yields at room temperature and temperature-dependent absorption spectra of the solvated electrons in polyols

International Nuclear Information System (INIS)

Lin Mingzhang; Mostafavi, M.; Lampre, I.; Muroya, Y.; Katsumura, Y.

2007-01-01

The molar extinction coefficients at the absorption maximum of the solvated electron spectrum have been evaluated to be 900, 970, and 1000 mol -1 ·m 2 for 1,2-ethanediol (12ED), 1,2-propanediol (12PD), and 1,3-propanediol (13PD), respectively. These values are two-third or three-fourth of the value usually reported in the published report. Picosecond pulse radiolysis studies have aided in depicting the radiolytic yield of the solvated electron in these solvents as a function of time from picosecond to microsecond. The radiolytic yield in these viscous solvents is found to be strongly different from that of the water solution. The temperature dependent absorption spectra of the solvated electron in 12ED, 12PD, and 13PD have been also investigated. In all the three solvents, the optical spectra shift to the red with increasing temperature. While the shape of the spectra does not change in 13PD, a widening on the blue side of the absorption band is observed in 12ED and 12PD at elevated temperatures. (authors)

Skyshine spectra of gamma rays

International Nuclear Information System (INIS)

Swarup, Janardan

1980-01-01

A study of the spectra of gamma photons back-scattered in vertical direction by infinite air above ground (skyshine) is presented. The source for these measurements is a 650 Ci Cobalt-60 point-source and the skyshine spectra are reported for distances from 150 m to 325 m from the source, measured with a 5 cm x 5 cm NaI(Tl) detector collimated with collimators of 12 mm and 20 mm diameter and 5 cm length. These continuous spectra are unfolded with Gold's iterative technique. The photon-spectra so obtained have a distinct line at 72 keV due to multiply-scattered photons. This is an energy where photoelectric and Compton cross-sections for multiply-scattered photons balance each other. The intensity of the line(I) decreases exponentially with distance (d) from the source obeying a relation of the type I = Isub(o)esup(-μd) where μ is called as ''Multiply-Scatter Coefficient'', a constant of the medium which is air in these measurements. This relationship is explained in terms of a halo around the source comprising of multiply-scattered gamma photons, Isub(0) being the intensity of these scattered photons at the location of cobalt-source. A fraction called as ''Back-scattered Fraction'', the ratio of Isub(0) to the number of original photons from the cobalt-source entering the infinite air, is also calculated. It is shown that with a properly calibrated detector system, this fraction can be used to determine the strength of a large gamma source, viz. a nuclear explosion in air, and for mineral prospecting. These conclusions are general and can be applied to any other infinite medium. Some forward-scatter (transmission) spectra of cobalt-60 source through 10 cm of Pb and 2.5 cm of Al are also reported. (auth.)

Optical response of the FXG solution to different phantom materials

International Nuclear Information System (INIS)

Cavinato, C.C.; Sakuraba, R.K.; Cruz, J.C.; Campos, L.L.

2011-01-01

The purpose of this work is to evaluate the performance of the Fricke xylenol gel (FXG) solution developed at IPEN, prepared with 270 Bloom gelatine (made in Brazil), for clinical electron beams to the reference depth, using different phantom materials. The colour change, optical absorption spectra, intra and inter-batches reproducibility, dose-response, lower detection limit, energy and dose rate dependent response and response uniformity were studied. The excellent results obtained indicate the viability of employing this solution in 2D spectrophotometric dosimetry (could be extended to 3D MRI dosimetry) to be applied in quality assurance for clinical radiotherapy treatment planning of superficial tumours being treated with clinical electron beams.

Painlevé IV Solutions from Hamiltonians with Equidistant Gapped Spectrum

International Nuclear Information System (INIS)

Estrada-Delgado, M I; Fernández C, D J

2016-01-01

Supersymmetry transformations are applied to the harmonic oscillator for generating potentials V k j whose spectra have a gap with respect to the initial one. The extremal states are found and, as the reduction theorem conditions are satisfied, ensuring that the system has third order ladder operators and it is connected with Painlevé IV (PIV) equation, then solutions to this equation can be generated. An alternative transformation is applied, by adding the levels needed to recover the spectrum of V k j . The extremal states are found and, as the reduction theorem is met again, we get also solutions to the PIV equation which will be analysed. (paper)

Removal of Phenol in Aqueous Solution Using Kaolin Mineral Clay

International Nuclear Information System (INIS)

Sayed, M.S.

2008-01-01

Kaolin clay were tested for phenol removal as toxic liquid waste from aqueous waste water. Several experimental conditions such as weight and particle size of clay were investigated to study batch kinetic techniques, also the ph and concentration of the phenol solution were carried out. The stability of the Langmuir adsorption model of the equilibrium data were studied for phenol sorbent clay system. Infrared spectra, thermogravimetric and differential thermal analysis techniques were used to characterize the behavior of kaolin clay and kaolin clay saturated with phenol. The results obtained showed that kaolin clay could be used successfully as an efficient sorbent material to remove phenol from aqueous solution

Molecular near-field antenna effect in resonance hyper-Raman scattering: Intermolecular vibronic intensity borrowing of solvent from solute through dipole-dipole and dipole-quadrupole interactions

Energy Technology Data Exchange (ETDEWEB)

Shimada, Rintaro; Hamaguchi, Hiro-o, E-mail: hhama@nctu.edu.tw [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001 University Road, Hsinchu 30010, Taiwan (China)

2014-05-28

We quantitatively interpret the recently discovered intriguing phenomenon related to resonance Hyper-Raman (HR) scattering. In resonance HR spectra of all-trans-β-carotene (β-carotene) in solution, vibrations of proximate solvent molecules are observed concomitantly with the solute β-carotene HR bands. It has been shown that these solvent bands are subject to marked intensity enhancements by more than 5 orders of magnitude under the presence of β-carotene. We have called this phenomenon the molecular-near field effect. Resonance HR spectra of β-carotene in benzene, deuterated benzene, cyclohexane, and deuterated cyclohexane have been measured precisely for a quantitative analysis of this effect. The assignments of the observed peaks are made by referring to the infrared, Raman, and HR spectra of neat solvents. It has been revealed that infrared active and some Raman active vibrations are active in the HR molecular near-field effect. The observed spectra in the form of difference spectra (between benzene/deuterated benzene and cyclohexane/deuterated cyclohexane) are quantitatively analyzed on the basis of the extended vibronic theory of resonance HR scattering. The theory incorporates the coupling of excited electronic states of β-carotene with the vibrations of a proximate solvent molecule through solute–solvent dipole–dipole and dipole–quadrupole interactions. It is shown that the infrared active modes arise from the dipole–dipole interaction, whereas Raman active modes from the dipole–quadrupole interaction. It is also shown that vibrations that give strongly polarized Raman bands are weak in the HR molecular near-field effect. The observed solvent HR spectra are simulated with the help of quantum chemical calculations for various orientations and distances of a solvent molecule with respect to the solute. The observed spectra are best simulated with random orientations of the solvent molecule at an intermolecular distance of 10 Å.

Identifying Broadband Rotational Spectra with Neural Networks

Science.gov (United States)

Zaleski, Daniel P.; Prozument, Kirill

2017-06-01

A typical broadband rotational spectrum may contain several thousand observable transitions, spanning many species. Identifying the individual spectra, particularly when the dynamic range reaches 1,000:1 or even 10,000:1, can be challenging. One approach is to apply automated fitting routines. In this approach, combinations of 3 transitions can be created to form a "triple", which allows fitting of the A, B, and C rotational constants in a Watson-type Hamiltonian. On a standard desktop computer, with a target molecule of interest, a typical AUTOFIT routine takes 2-12 hours depending on the spectral density. A new approach is to utilize machine learning to train a computer to recognize the patterns (frequency spacing and relative intensities) inherit in rotational spectra and to identify the individual spectra in a raw broadband rotational spectrum. Here, recurrent neural networks have been trained to identify different types of rotational spectra and classify them accordingly. Furthermore, early results in applying convolutional neural networks for spectral object recognition in broadband rotational spectra appear promising. Perez et al. "Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer." Chem. Phys. Lett., 2013, 571, 1-15. Seifert et al. "AUTOFIT, an Automated Fitting Tool for Broadband Rotational Spectra, and Applications to 1-Hexanal." J. Mol. Spectrosc., 2015, 312, 13-21. Bishop. "Neural networks for pattern recognition." Oxford university press, 1995.

Alkali-Responsive Absorption Spectra and Third-Order Optical Nonlinearities of Imino Squaramides

International Nuclear Information System (INIS)

Li Zhong-Yu; Xu Song; Zhou Xin-Yu; Zhang Fu-Shi

2012-01-01

Third-order optical nonlinearities and dynamic responses of two imino squaramides under neutral and base conditions were studied using the femtosecond degenerate four-wave mixing technique at 800 nm. Ultrafast optical responses have been observed and the magnitude of the second-order hyperpolarizabilities of the squaramides has been measured to be as large as 10 −31 esu. The absorption spectra, color of solution, and third-order optical nonlinearities of two imino squaramides change with the addition of sodium hydroxide. The γ value under the base condition for each dye is approximately 1.25 times larger than that under neutral conditions. (fundamental areas of phenomenology(including applications))

ZnO nanorod based low turn-on voltage LEDs with wide electroluminescence spectra

International Nuclear Information System (INIS)

Jha, S.K.; Kutsay, O.; Bello, I.; Lee, S.T.

2013-01-01

Light emitting diodes (LEDs) based on arrays of n-type ZnO Nanorods were fabricated on p-GaN films using a hydrothermal method. The LEDs emit mainly in blue and UV range of the light. Their current–Voltage (I–V) characteristics typically show a low leakage current (7.2 μA) and a high rectification ratio (3 5 5). Devices operate at a low turn-on voltage of ∼4.5 V. Photoluminescence (PL) and electroluminescence (EL) measurements suggest low density of ZnO defects; however, in some aspects density of interfacial defects still might be considerable in the studied devices. The PL emission is deconvoluted to three peaks that are located at wavelengths of 361, 381, and 397 nm, while the wide EL spectra are deconvoluted to five peaks appearing at 368, 385, 427, 474, and 515 nm. Near-band-edge (NBE) emission of p-GaN and n-ZnO was observed in both the PL and EL spectra. Deconvoluted EL spectra consist of a very wide green band with the peak at 515 nm and extending up to 650 nm (red), and a rarely reported EL emission at 474 nm. Origin of these emissions is discussed, herein. The electrical characteristics together with EL characteristics indicate potential to develop and study p-GaN/n-ZnO nanorod LEDs for white emitting applications. - Highlights: ► A low turn-on voltage (4–4.5 V) and low threshold (5 V) electroluminescence from ZnO/GaN heterostructure. ► A wide spectrum EL emission (360–700 nm) suitable for white LED application. ► EL spectra consist of a rarely reported emission band with peak at 474 nm. ► Low-temperature and solution based fabrication, which is scalable and of low cost.

Photo-degradation of basic green 1 and basic red 46 dyes in their binary solution by La2O3-Al2O3nanocomposite using first-order derivative spectra and experimental design methodology

Science.gov (United States)

Fahimirad, Bahareh; Asghari, Alireza; Rajabi, Maryam

2017-05-01

In this work, the lanthanum oxide-aluminum oxide (La2O3-Al2O3) nanocomposite is introduced as an efficient photocatalyst for the photo-degradation of the dyes basic green 1 (BG1) and basic red 46 (BR46) in their binary aqueous solution under the UV light irradiation. The properties of this catalyst are determined by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), Brunauer-Emmett-Teller (BET), and UV-visible spectrophotometry. The first-order derivative spectra are used for the simultaneous analysis of the dyes in their binary solution. The screening investigations indicate that five parameters including the catalyst dosage, concentration of the dyes, irradiation time, and solution pH have significant effects on the photo-degradation of the dyes. The effects of these variables together with their interactions in the photo-degradation of the dyes are studied using the Box-Behnken design (BBD). Under the optimum experimental conditions, obtained via the desirability function, the photo-catalytic activities of La2O3-Al2O3 and pure Al2O3 are also investigated. The results obtained show an enhancement in the photo-catalytic activity when La2O3 nanoparticles are loaded on the surface of Al2O3 nanoparticles. The La2O3-Al2O3nanocomposite was synthesized as new photo-catalyst for the degradation of binary dyes. The photo-catalytic effect on the binary dyes solution was followed by the first-order derivative spectrophotometric method. Simultaneous dyes photodegradation methodology was presented by using experimental design.

31P-MR-spectroscopy of the skeletal muscles under load: demonstration of normal energy metabolism compared to different neuromuscular diseases

International Nuclear Information System (INIS)

Block, W.; Traeber, F.; Kuhl, C.K.; Keller, E.; Rink, H.; Schild, H.H.; Karitzky, J.

1998-01-01

Purpose: 31 P-MR spectroscopy of skeletal muscle under ecercise was used to obtain the range of normal variation and comparison was made for different neuromascular diseases. Methods: 41 examinations of 24 volunteers and 41 investigations in 35 patients were performed on 1.5 T MR systems (Gyroscan S15 und S15/ACSII, Philips). Localised 31 P-MR spectra of the calf muscle were obtained in time series with a resolution of 12 s. Results: Two types of muscle energy metabolism were identified from the pattern of spectroscopic time course in volunteers: While the first group was characterised by a remarkable decline to lower pH values during exercise, the second group showed only small pH shifts (minimum pH: 6.48±0.13 vs 6.87±0.07, p -6 ) although comparable workload conditions were maintained. The pH-values correlated well with blood lactate analysis. Patients with metabolic disorders and chronic fatigue syndrome (CFS) showed decreased resting values of PCr/(PCr+P i ) and increased pH levels during exercise. PCr recovery was significantly delayed (0.31 vs 0.65 min -1 , p i ), altered pH time courses, and decreased PCr recovery seem to be helpful indicators for diagnosis of metabolic muscle disorders. (orig./MG) [de

A DFT/TDDFT study of the structural and spectroscopic properties of Al(III) complexes with 4-nitrocatechol in acidic aqueous solution

International Nuclear Information System (INIS)

Cornard, Jean-Paul; Lapouge, Christine; Merlin, Jean-Claude

2007-01-01

The complexation of 4-nitrocatechol in aqueous solution at pH 5 has been studied by molecular spectroscopy combined with quantum chemical calculations. In these physico-chemical conditions, the formation of the two complexes [4ncatAl(H 2 O) 4 ] + and [(4ncat) 2 Al(H 2 O) 2 ] - has been highlighted. The electronic absorption spectra of the 1:1 and 1:2 complexes of Al(III) with 4-nitrocatechol have been computed using the time-dependent density functional theory and the polarizable continuum model. It turns out that the 6-311+G(d,p) basis set provides a good agreement between experimental and theoretical absorption spectra. This good agreement has allowed the determination of the preferential conformation of the 1:2 complex in aqueous solution. A complete assignment of the UV-Vis absorption and Raman spectra of the complexes has been proposed

Effect of Molar Concentration on Optical Absorption Spectra of ZnS:Mn Nanoparticles

Directory of Open Access Journals (Sweden)

Ravi Sharma

2010-01-01

Full Text Available The present paper reports the synthesis and characterization of luminescent nanocrystals of manganese doped zinc sulphide. Nanocrystals of zinc sulphide were prepared by chemical precipitation method using the solution of zinc chloride, sodium sulphide, manganese chloride and mercaptoethanol was used as the capping agent. It was found that change in the molar concentration changes the particle size. The particle size of such nanocrystals was measured using XRD pattern and it is found to be in between 3 nm – 5 nm. The blue-shift in absorption spectra was found with reducing size of the nanoparticles

Evidence of mass exchange between inside and outside of sonoluminescing bubble in aqueous solution of terbium chloride

Energy Technology Data Exchange (ETDEWEB)

Liang, Jinfu, E-mail: liang.shi2007@163.com [School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001 (China); Chen, Weizhong, E-mail: wzchen@nju.edu.cn [The Key Laboratory of Modern Acoustics, Ministry of Education, Institution of Acoustics, Nanjing University, Nanjing 210093 (China); Wang, Xun; Yang, Jing; Chen, Zhan [The Key Laboratory of Modern Acoustics, Ministry of Education, Institution of Acoustics, Nanjing University, Nanjing 210093 (China)

2016-12-16

Highlights: • Time-resolved spectra of SBSL were obtained for Tb{sup 3+} ions emission lines. • Mass exchange between inside and outside of SL bubble was probed via Tb{sup 3+} ions lines. • The argon rectification hypothesis was tested by time-resolved spectra of SBSL. • The rate of mass exchange inside an SBSL bubble increases with increasing sound pressure. - Abstract: Spectra of single-bubble sonoluminescence (SBSL) were obtained for Tb{sup 3+} ions emission lines from bubbles in an aqueous solution of terbium chloride (TbCl{sub 3}). The spectra provide experimental evidence to prove that an air bubble driven by strong ultrasound will not eventually become a rectified pure argon bubble, which is not as predicted by the argon rectification hypothesis. The time-resolved spectra of SBSL show a mass exchange of material such as Tb{sup 3+} ions between the inside and outside of the bubble. With increasing sound pressure, the rate of mass exchange and the SBSL intensity increases.

Raman spectra of the solid-solution between Rb sub 2 La sub 2 Ti sub 3 O sub 1 sub 0 and RbCa sub 2 Nb sub 3 O sub 1 sub 0

CERN Document Server

Kim, H J; Yun, H S

2001-01-01

A site preference of niobium atom in Rb sub 2 sub - sub x La sub 2 Ti sub 3 sub - sub x Nb sub x O sub 1 sub 0 (0.0<=x<=1.0) and RbLa sub 2 sub - sub x Ca sub x Ti sub 2 sub - sub x Nb sub 1 sub + sub x O sub 1 sub 0 (0.0<=x<= 2.0), which are the solid-solutions between Rb sub 2 La sub 2 Ti sub 3 O sub 1 sub 0 are RbCa sub 2 Nb sub 3 O sub 1 sub 0 , has been investigated by Raman spectroscopy. The Raman spectra of Rb sub 2 sub - sub x La sub 2 Ti sub 3 sub - sub x Nb sub x O sub 1 sub 0 (0.0<=x<=1.0) gave an evidence that niobium atoms substituted for titanium atoms preferably occupy the highly distorted outer octahedral sites rather than the central ones in triple-octahedral perovskite layers. In contrast, the Raman spectra of RbLa sub 2 sub - sub x Ca sub x Ti sub 2 sub - sub x Nb sub 1 sub + sub x O sub 1 sub 0 (0.0<=x<= 2.0) showed no clear information for the cationic arrangement in perovskite slabs. This difference indicated that a site preference of niobium atoms is observed onl...

Energetic Proton Spectra Measured by the Van Allen Probes

Science.gov (United States)

Summers, Danny; Shi, Run; Engebretson, Mark J.; Oksavik, Kjellmar; Manweiler, Jerry W.; Mitchell, Donald G.

2017-10-01

We test the hypothesis that pitch angle scattering by electromagnetic ion cyclotron (EMIC) waves can limit ring current proton fluxes. For two chosen magnetic storms, during 17-20 March 2013 and 17-20 March 2015, we measure proton energy spectra in the region 3 ≤ L ≤ 6 using the RBSPICE-B instrument on the Van Allen Probes. The most intense proton spectra are observed to occur during the recovery periods of the respective storms. Using proton precipitation data from the POES (NOAA and MetOp) spacecraft, we deduce that EMIC wave action was prevalent at the times and L-shell locations of the most intense proton spectra. We calculate limiting ring current proton energy spectra from recently developed theory. Comparisons between the observed proton energy spectra and the theoretical limiting spectra show reasonable agreement. We conclude that the measurements of the most intense proton spectra are consistent with self-limiting by EMIC wave scattering.

SpectraPLOT, Visualization Package with a User-Friendly Graphical Interface

Science.gov (United States)

Sebald, James; Macfarlane, Joseph; Golovkin, Igor

2017-10-01

SPECT3D is a collisional-radiative spectral analysis package designed to compute detailed emission, absorption, or x-ray scattering spectra, filtered images, XRD signals, and other synthetic diagnostics. The spectra and images are computed for virtual detectors by post-processing the results of hydrodynamics simulations in 1D, 2D, and 3D geometries. SPECT3D can account for a variety of instrumental response effects so that direct comparisons between simulations and experimental measurements can be made. SpectraPLOT is a user-friendly graphical interface for viewing a wide variety of results from SPECT3D simulations, and applying various instrumental effects to the simulated images and spectra. We will present SpectraPLOT's ability to display a variety of data, including spectra, images, light curves, streaked spectra, space-resolved spectra, and drilldown plasma property plots, for an argon-doped capsule implosion experiment example. Future SpectraPLOT features and enhancements will also be discussed.

The effects of soil-structure interaction modeling techniques on in-structure response spectra

International Nuclear Information System (INIS)

Johnson, J.J.; Wesley, D.A.; Almajan, I.T.

1977-01-01

The structure considered for this investigation consisted of the reactor containment building (RCB) and prestressed concrete reactor vessel (PCRV) for a HTGR plant. A conventional lumped-mass dynamic model in three dimensions was used in the study. The horizontal and vertical response, which are uncoupled due to the symmetry of the structure, were determined for horizontal and vertical excitation. Five different site conditions ranging from competent rock to a soft soil site were considered. The simplified approach to the overall plant analysis utilized stiffness proportional composite damping with a limited amount of soil damping consistent with US NRC regulatory guidelines. Selected cases were also analyzed assuming a soil damping value approximating the theoretical value. The results from the simplified approach were compared to those determined by rigorously coupling the structure to a frequency independent half-space representation of the soil. Finally, equivalent modal damping ratios were found by matching the frequency response at a point within the coupled soil-structure system determined by solution of the coupled and uncoupled equations of motion. The basis for comparison of the aforementioned techniques was the response spectra at selected locations within the soil-structure system. Each of the five site conditions was analyzed and in-structure response spectra were generated. The response spectra were combined to form a design envelope which encompasses the entire range of site parameters. Both the design envelopes and the site-by-site results were compared

Behavioral interventions as a treatment for epilepsy: A multicenter randomized controlled trial.

Science.gov (United States)

Haut, Sheryl R; Lipton, Richard B; Cornes, Susannah; Dwivedi, Alok K; Wasson, Rachel; Cotton, Sian; Strawn, Jeffrey R; Privitera, Michael

2018-03-13

To evaluate the effect of a stress-reduction intervention in participants with medication-resistant epilepsy. Adults with medication-resistant focal epilepsy (n = 66) were recruited from 3 centers and randomized to 1 of 2 interventions: (1) progressive muscle relaxation (PMR) with diaphragmatic breathing, or (2) control focused-attention activity with extremity movements. Following an 8-week baseline period, participants began 12 weeks of double-blind treatment. Daily self-reported mood and stress ratings plus seizure counts were completed by participants using an electronic diary, and no medication adjustments were permitted. The primary outcome was percent reduction in seizure frequency per 28 days comparing baseline and treatment; secondary outcomes included stress reduction and stress-seizure interaction. In the 66 participants in the intention-to-treat analysis, seizure frequency was reduced from baseline in both treatment groups (PMR: 29%, p < 0.05; focused attention: 25%, p < 0.05). PMR and focused attention did not differ in seizure reduction ( p = 0.38), although PMR was associated with stress reduction relative to focused attention ( p < 0.05). Daily stress was not a predictor of seizures. Both PMR and the focused-attention groups showed reduced seizure frequency compared to baseline in participants with medication-resistant focal seizures, although the 2 treatments did not differ. PMR was more effective than focused attention in reducing self-reported stress. NCT01444183. © 2018 American Academy of Neurology.

Monte Carlo simulation of x-ray spectra in mammography

Energy Technology Data Exchange (ETDEWEB)

Ng, K.P. [Department of Optometry and Radiography, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong (China). E-mail: benngkp at netvigator.com; Kwok, C.S.; Ng, K.P.; Tang, F.H. [Department of Optometry and Radiography, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong (China)

2000-05-01

A model for generating x-ray spectra in mammography is presented. This model used the ITS version 3 Monte Carlo code for simulating the radiation transport. Various target/filter combinations such as tungsten/aluminium, molybdenum/molybdenum, molybdenum/rhodium and rhodium/rhodium were used in the simulation. Both bremsstrahlung and characteristic x-ray production were included in the model. The simulated x-ray emission spectra were compared with two sets of spectra, those of Boone et al (1997 Med. Phys. 24 1863-74) and IPEM report 78. The {chi}{sup 2} test was used for the overall goodness of fit of the spectral data. There is good agreement between the simulated x-ray spectra and the comparison spectra as the test yielded a probability value of nearly 1. When the transmitted x-ray spectra for specific target/filter combinations were generated and compared with a measured molybdenum/rhodium spectrum and spectra generated in IPEM report 78, close agreement is also observed. This was demonstrated by the probability value for the {chi}{sup 2} test being almost 1 for all the cases. However, minor differences between the simulated spectra and the 'standard' ones are observed. (author)

Monte Carlo simulation of x-ray spectra in mammography

International Nuclear Information System (INIS)

Ng, K.P.

2000-01-01

A model for generating x-ray spectra in mammography is presented. This model used the ITS version 3 Monte Carlo code for simulating the radiation transport. Various target/filter combinations such as tungsten/aluminium, molybdenum/molybdenum, molybdenum/rhodium and rhodium/rhodium were used in the simulation. Both bremsstrahlung and characteristic x-ray production were included in the model. The simulated x-ray emission spectra were compared with two sets of spectra, those of Boone et al (1997 Med. Phys. 24 1863-74) and IPEM report 78. The χ 2 test was used for the overall goodness of fit of the spectral data. There is good agreement between the simulated x-ray spectra and the comparison spectra as the test yielded a probability value of nearly 1. When the transmitted x-ray spectra for specific target/filter combinations were generated and compared with a measured molybdenum/rhodium spectrum and spectra generated in IPEM report 78, close agreement is also observed. This was demonstrated by the probability value for the χ 2 test being almost 1 for all the cases. However, minor differences between the simulated spectra and the 'standard' ones are observed. (author)

Colloidal silver solutions with antimicrobial properties

International Nuclear Information System (INIS)

Petica, A.; Gavriliu, S.; Lungu, M.; Buruntea, N.; Panzaru, C.

2008-01-01

Some colloidal silver solutions involving the electrochemical technique with 'sacrificial anode method and different stabilizers and co-stabilizers' have been prepared. A constant current pulse generator with stirrer at different working times has been used. To achieve stable colloidal silver solutions, a mix of different tensioactive agents namely [poly (N-vinylpyrrolidone)], Na-naphthalene sulphonate, Na-lauryl sulfate and Na-dodecyl sulphonate were tested. The effects of these various mixes of polymer and ionic surfactants upon the Ag concentration and UV-vis spectra of silver nanoparticles were determined by spectrophotometer techniques. The nanoparticles sizes have been analyzed through dynamic light scattering technique and the silver nanoparticle morphology has been evidenced by transmission electron microscopy (TEM). Micobiological analysis has been made by determining minimal inhibitorial concentration upon the following germs: Staphylococcus aureus (ATCC) (Gram-positive cocci), Pseudomonas aeruginosa (ATTC), Escherichia coli (ATCC) and Acinetobacter spp. (Gram-negative coccobacillus). To evaluate the antifungal effect, the antibiogram method involving various tests using a fungi mix of Aspergillus, Penicillium and Trichoderma species has been used. The presented method allows obtaining of some stable colloidal solutions containing up to 35 ppm of Ag with very good antimicrobial and antifungal properties

Colloidal silver solutions with antimicrobial properties

Energy Technology Data Exchange (ETDEWEB)

Petica, A. [INCDIE ICPE-Advanced Research, Bucharest (Romania)], E-mail: petica@icpe-ca.ro; Gavriliu, S.; Lungu, M.; Buruntea, N. [INCDIE ICPE-Advanced Research, Bucharest (Romania); Panzaru, C. [Institute of Medicine and Pharmacy, Iassy (Romania)

2008-08-25

Some colloidal silver solutions involving the electrochemical technique with 'sacrificial anode method and different stabilizers and co-stabilizers' have been prepared. A constant current pulse generator with stirrer at different working times has been used. To achieve stable colloidal silver solutions, a mix of different tensioactive agents namely [poly (N-vinylpyrrolidone)], Na-naphthalene sulphonate, Na-lauryl sulfate and Na-dodecyl sulphonate were tested. The effects of these various mixes of polymer and ionic surfactants upon the Ag concentration and UV-vis spectra of silver nanoparticles were determined by spectrophotometer techniques. The nanoparticles sizes have been analyzed through dynamic light scattering technique and the silver nanoparticle morphology has been evidenced by transmission electron microscopy (TEM). Micobiological analysis has been made by determining minimal inhibitorial concentration upon the following germs: Staphylococcus aureus (ATCC) (Gram-positive cocci), Pseudomonas aeruginosa (ATTC), Escherichia coli (ATCC) and Acinetobacter spp. (Gram-negative coccobacillus). To evaluate the antifungal effect, the antibiogram method involving various tests using a fungi mix of Aspergillus, Penicillium and Trichoderma species has been used. The presented method allows obtaining of some stable colloidal solutions containing up to 35 ppm of Ag with very good antimicrobial and antifungal properties.

Near IR spectra of symbiotic stars

International Nuclear Information System (INIS)

Andrillat, Y.

1982-01-01

The author reports on recent observations from the near IR spectra of symbiotic stars. The helium and oxygen lines useful for the construction of theoretical models are identified. Observations for cool stars and novae (nebular phase) are outlined and the spectra of specific symbiotic stars between lambdalambda 8000-11000 are presented and discussed. (Auth./C.F.)

Photo-degradation behaviour of roseoflavin in some aqueous solutions

International Nuclear Information System (INIS)

Tyagi, A.; Penzkofer, A.; Mathes, T.; Hegemann, P.

2010-01-01

An absorption and emission spectroscopic characterization of roseoflavin (8-dimethylamino-8-demethyl-riboflavin, RoF) in aqueous solutions was carried out. The studies were concentrated on roseoflavin in pH 8 phosphate buffer. Absorption cross-section spectra, fluorescence excitation spectra, fluorescence quantum distributions, fluorescence quantum yields and fluorescence lifetimes were determined. The fluorescence of RoF is quenched by photo-induced intra-molecular charge-transfer at room temperature. The photo-degradation of RoF in un-buffered water, in Tris-HCl buffer, and in phosphate buffer was studied. Phosphate buffer and to a smaller extent Tris buffer catalyse the RoF photo-degradation. Photo-excitation of the primary photoproduct, 8-methylamino-riboflavin (8-MNH-RF), enhanced the RoF degradation by triplet 8-MNH-RF - singlet RoF excitation transfer with subsequent triplet-state RoF degradation.

Photo-degradation behaviour of roseoflavin in some aqueous solutions

Science.gov (United States)

Tyagi, A.; Penzkofer, A.; Mathes, T.; Hegemann, P.

2010-03-01

An absorption and emission spectroscopic characterization of roseoflavin (8-dimethylamino-8-demethyl-riboflavin, RoF) in aqueous solutions was carried out. The studies were concentrated on roseoflavin in pH 8 phosphate buffer. Absorption cross-section spectra, fluorescence excitation spectra, fluorescence quantum distributions, fluorescence quantum yields and fluorescence lifetimes were determined. The fluorescence of RoF is quenched by photo-induced intra-molecular charge-transfer at room temperature. The photo-degradation of RoF in un-buffered water, in Tris-HCl buffer, and in phosphate buffer was studied. Phosphate buffer and to a smaller extent Tris buffer catalyse the RoF photo-degradation. Photo-excitation of the primary photoproduct, 8-methylamino-riboflavin (8-MNH-RF), enhanced the RoF degradation by triplet 8-MNH-RF - singlet RoF excitation transfer with subsequent triplet-state RoF degradation.

Photo-degradation behaviour of roseoflavin in some aqueous solutions

Energy Technology Data Exchange (ETDEWEB)

Tyagi, A. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Penzkofer, A., E-mail: alfons.penzkofer@physik.uni-regensburg.de [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Mathes, T.; Hegemann, P. [Institut fuer Biologie/Experimentelle Biophysik, Humboldt Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany)

2010-03-24

An absorption and emission spectroscopic characterization of roseoflavin (8-dimethylamino-8-demethyl-riboflavin, RoF) in aqueous solutions was carried out. The studies were concentrated on roseoflavin in pH 8 phosphate buffer. Absorption cross-section spectra, fluorescence excitation spectra, fluorescence quantum distributions, fluorescence quantum yields and fluorescence lifetimes were determined. The fluorescence of RoF is quenched by photo-induced intra-molecular charge-transfer at room temperature. The photo-degradation of RoF in un-buffered water, in Tris-HCl buffer, and in phosphate buffer was studied. Phosphate buffer and to a smaller extent Tris buffer catalyse the RoF photo-degradation. Photo-excitation of the primary photoproduct, 8-methylamino-riboflavin (8-MNH-RF), enhanced the RoF degradation by triplet 8-MNH-RF - singlet RoF excitation transfer with subsequent triplet-state RoF degradation.

Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra

Science.gov (United States)

Young, Mitchell. E.; Short, C. Ian

2017-02-01

We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

Computer Processing Of Tunable-Diode-Laser Spectra

Science.gov (United States)

May, Randy D.

1991-01-01

Tunable-diode-laser spectrometer measuring transmission spectrum of gas operates under control of computer, which also processes measurement data. Measurements in three channels processed into spectra. Computer controls current supplied to tunable diode laser, stepping it through small increments of wavelength while processing spectral measurements at each step. Program includes library of routines for general manipulation and plotting of spectra, least-squares fitting of direct-transmission and harmonic-absorption spectra, and deconvolution for determination of laser linewidth and for removal of instrumental broadening of spectral lines.

Biological Action Spectra (invited paper)

Energy Technology Data Exchange (ETDEWEB)

Gruijl, F.R. de

2000-07-01

Ultraviolet (UV) radiation induces a wide variety of biological responses: ranging in humans from well-known short-term effects like sunburn to long-term effects like skin cancer. The wavelength dependencies ('action spectra') of the responses can differ significantly, depending on the UV-targeted molecules (their absorption spectra), their localisation (transmission to the target depth) and the photochemical reactions involved (e.g. quantum yields, competing reaction). An action spectrum (e.g. of sunburn) is usually determined in a wavelength by wavelength analysis of the response. This is not always possible (e.g. in case of skin cancer), and an action spectrum may then be extracted mathematically from differences in responses to broadband UV sources of various spectral compositions (yielding 'biological spectral weights'). However, relative spectral weights may shift with exposure levels and contributions from different wavelengths may not always add up. Under these circumstances conventional analyses will yield different action spectra for different experimental conditions. (author)

Biological Action Spectra (invited paper)

International Nuclear Information System (INIS)

Gruijl, F.R. de

2000-01-01

Ultraviolet (UV) radiation induces a wide variety of biological responses: ranging in humans from well-known short-term effects like sunburn to long-term effects like skin cancer. The wavelength dependencies ('action spectra') of the responses can differ significantly, depending on the UV-targeted molecules (their absorption spectra), their localisation (transmission to the target depth) and the photochemical reactions involved (e.g. quantum yields, competing reaction). An action spectrum (e.g. of sunburn) is usually determined in a wavelength by wavelength analysis of the response. This is not always possible (e.g. in case of skin cancer), and an action spectrum may then be extracted mathematically from differences in responses to broadband UV sources of various spectral compositions (yielding 'biological spectral weights'). However, relative spectral weights may shift with exposure levels and contributions from different wavelengths may not always add up. Under these circumstances conventional analyses will yield different action spectra for different experimental conditions. (author)

Double photoionisation spectra of molecules

CERN Document Server

Eland, John

2017-01-01

This book contains spectra of the doubly charged positive ions (dications) of some 75 molecules, including the major constituents of terrestrial and planetary atmospheres and prototypes of major chemical groups. It is intended to be a new resource for research in all areas of molecular spectroscopy involving high energy environments, both terrestrial and extra-terrestrial. All the spectra have been produced by photoionisation using laboratory lamps or synchrotron radiation and have been measured using the magnetic bottle time-of-flight technique by coincidence detection of correlated electron pairs. Full references to published work on the same species are given, though for several molecules these are the first published spectra. Double ionisation energies are listed and discussed in relation to the molecular electronic structure of the molecules. A full introduction to the field of molecular double ionisation is included and the mechanisms by which double photoionisation can occur are examined in detail. A p...

Quantum synchrotron spectra from semirelativistic electrons in teragauss magnetic fields

International Nuclear Information System (INIS)

Brainerd, J.J.

1987-01-01

Synchrotron spectra are calculated from quantum electrodynamic transition rates for thermal and power-law electron distributions. It is shown that quantum effects appear in thermal spectra when the photon energy is greater than the electron temperature, and in power-law spectra when the electron energy in units of the electron rest mass times the magnetic field strength in units of the critical field strength is of order unity. These spectra are compared with spectra calculated from the ultrarelativistic approximation for synchrotron emission. It is found that the approximation for the power-law spectra is good, and the approximation for thermal spectra produces the shape of the spectrum accurately but fails to give the correct normalization. Single photon pair creation masks the quantum effects for power-law distributions, so only modifications to thermal spectra are important for gamma-ray bursts. 13 references

Strong ground motion spectra for layered media

International Nuclear Information System (INIS)

Askar, A.; Cakmak, A.S.; Engin, H.

1977-01-01

This article presents an analytic method and calculations of strong motion spectra for the energy, displacement, velocity and acceleration based on the physical and geometric ground properties at a site. Although earthquakes occur with large deformations and high stress intensities which necessarily lead to nonlinear phenomena, most analytical efforts to date have been based on linear analyses in engineering seismology and soil dynamics. There are, however, a wealth of problems such as the shifts in frequency, dispersion due to the amplitude, the generation of harmonics, removal of resonance infinities, which cannot be accounted for by a linear theory. In the study, the stress-strain law for soil is taken as tau=G 0 γ+G 1 γ 3 +etaγ where tau is the stress, γ is the strain, G 0 and G 1 are the elasticity coefficients and eta is the damping and are different in each layer. The above stress-strain law describes soils with hysterisis where the hysterisis loops for various amplitudes of the strain are no longer concentric ellipses as for linear relations but are oval shapes rotated with respect to each other similar to the materials with the Osgood-Ramberg law. It is observed that even slight nonlinearities may drastically alter the various response spectra from that given by linear analysis. In fact, primary waves cause resonance conditions such that secondary waves are generated. As a result, a weak energy transfer from the primary to the secondary waves takes place, thus altering the wave spectrum. The mathematical technique that is utilized for the solution of the nonlinear equation is a special perturbation method as an extension of Poincare's procedure. The method considers shifts in the frequencies which are determined by the boundedness of the energy

Soft x-ray absorption spectra of ilmenite family.

Science.gov (United States)

Agui, A; Mizumaki, M; Saitoh, Y; Matsushita, T; Nakatani, T; Fukaya, A; Torikai, E

2001-03-01

We have carried out soft x-ray absorption spectroscopy to study the electronic structure of ilmenite family, such as MnTiO3, FeTiO3, and CoTiO3 at the soft x-ray beamline, BL23SU, at the SPring-8. The Ti and M L2,3 absorption spectra of MTiO3 (M=Mn, Fe, and Co) show spectra of Ti4+ and M2+ electron configurations, respectively. Except the Fe L2,3 spectrum, those spectra were understood within the O(h) symmetry around the transition metal ions. The Fe L3-edge spectrum clearly shows a doublet peak at the L3 edge, which is attributed to Fe2+ state, moreover the very high-resolution the L-edge spectra of transition metals show fine structures. The spectra of those ilmenites are compared.

Optical and photophysical properties of the chlorin-type photosensitizer photolon in aqueous solutions of different acidities

Science.gov (United States)

Bagrov, I. V.; Belousova, I. M.; Dadeko, A. V.; Krisko, T. K.; Kriukova, E. V.; Martynenko, I. V.; Savchenko, M. R.

2017-09-01

Photolon is a modern compound for fluorescence diagnostics and photodynamic therapy, which was relatively recently introduced into clinical practice. In the present work, we study its electronic-absorption spectra, fluorescence spectra (excited at different visible wavelengths), and fluorescence quantum yields. The characteristics are studied in aqueous solutions with pH 6.0-7.5 and compared under identical conditions with the corresponding characteristics of other chlorin- or porphyrin-type compounds (Photoditazin, Radachlorin, Dimegin) for photodynamic diagnostics and therapy. It is shown that the studied properties of Photolon are very close to those of Photoditazin and Radachlorin. At the same time, chlorin products are found to be more effective than Dimegin at pH 7.5, which is close to the pH of blood, while Dimegin is the most effective in solutions with lower pH, for example, in distilled water.

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra.

Science.gov (United States)

Shimada, Toru; Hasegawa, Takeshi

2017-10-05

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pK a '. The determination of pK a ' is performed for various ionic strengths, which reveals the thermodynamic acid constant (pK a =7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of -1 and the blue form that of -2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed. Copyright © 2017 Elsevier B.V. All rights reserved.

Focusing Leaky Waves: A Class of Electromagnetic Localized Waves with Complex Spectra

Science.gov (United States)

Fuscaldo, Walter; Comite, Davide; Boesso, Alessandro; Baccarelli, Paolo; Burghignoli, Paolo; Galli, Alessandro

2018-05-01

Localized waves, i.e., the wide class of limited-diffraction, limited-dispersion solutions to the wave equation are generally characterized by real wave numbers. We consider the role played by localized waves with generally complex "leaky" wave numbers. First, the impact of the imaginary part of the wave number (i.e., the leakage constant) on the diffractive (spatial broadening) features of monochromatic localized solutions (i.e., beams) is rigorously evaluated. Then general conditions are derived to show that only a restricted class of spectra (either real or complex) allows for generating a causal localized wave. It turns out that backward leaky waves fall into this category. On this ground, several criteria for the systematic design of wideband radiators, namely, periodic radial waveguides based on backward leaky waves, are established in the framework of leaky-wave theory. An effective design method is proposed to minimize the frequency dispersion of the proposed class of devices and the impact of the "leakage" on the dispersive (temporal broadening) features of polychromatic localized solutions (i.e., pulses) is accounted for. Numerical results corroborate the concept, clearly highlighting the advantages and limitations of the leaky-wave approach for the generation of localized pulses at millimeter-wave frequencies, where energy focusing is in high demand in modern applications.

Crystal structure and vibrational spectra of melaminium arsenate

Science.gov (United States)

Anbalagan, G.; Marchewka, M. K.; Pawlus, K.; Kanagathara, N.

2015-01-01

The crystals of the new melaminium arsenate (MAS) [C3H7N6+ṡH2AsO4-] were obtained by the slow evaporation of an aqueous solution at room temperature. Single crystal X-ray diffraction analysis reveals that the crystal belongs to triclinic system with centro symmetric space group P-1. The crystals are built up from single protonated melaminium residues and single dissociated arsenate H2AsO4- anions. The protonated melaminium ring is almost planar. A combination of ionic and donor-acceptor hydrogen-bond interactions linking together the melaminium and arsenate residues forms a three-dimensional network. Vibrational spectroscopic analysis is reported on the basis of FT-IR and FT-Raman spectra recorded at room temperature. Hydrogen bonded network present in the crystal gives notable vibrational effect. DSC has also been performed for the crystal shows no phase transition in the studied temperature range (113-293 K).

Towards a full reference library of MS(n) spectra. II: A perspective from the library of pesticide spectra extracted from the literature/Internet.

Science.gov (United States)

Milman, Boris L; Zhurkovich, Inna K

2011-12-30

To gain perspective on building full transferable libraries of MS(n) spectra from their diverse/numerous collections, a new library was built from 1723 MS(>1) spectra (mainly MS² spectra) of 490 pesticides and related compounds. Spectra acquired on different types of tandem instruments in various experimental conditions were extracted from 168 literature articles and Internet sites. Testing of the library was based on searches where 'unknown' and reference spectra originated from different sources (mainly from different laboratories) were cross-compared. The NIST 05 MS² library was added to the reference spectra. The library searches were performed with all the test spectra or were divided into different subsamples containing (a) various numbers of replicate spectra of test compounds or (b) spectra acquired from different instrument types. Thus, the dependence of true/false search (identification) result rates on different factors was explored. The percentage of 1st rank correct identifications (true positives) for the only 'unknown' mass spectrum and two and more reference spectra and matching precursor ion m/z values was 89%. For qualified matches, above the cut-off match factor, that rate decreased to 80%. The corresponding rates based on the best match for two and more 'unknown' and reference spectral replicates were 89-94%. For quadrupole instruments, the rates were even higher: 91-95% (one 'unknown' spectrum) and 90-100% (two and more such spectra). This study shows that MS² spectral libraries generated from the numerous literature/Internet sources are not less efficient for the goal of identification of unknown compounds including pesticides than very common EI-MS¹ libraries and are almost as efficient as the most productive from current MS² spectral databases. Such libraries may be used as individual reference databases or supplements to large experimental spectral collections covering many groups of abundant compounds and different types of tandem

Investigation of gamma spectra analysis

International Nuclear Information System (INIS)

Wu Huailong; Liu Suping; Hao Fanhua; Gong Jian; Liu Xiaoya

2006-01-01

In the investigation of radiation fingerprint comparison, it is found out that some of the popular gamma spectra analysis software have shortcomings, which decrease the radiation fingerprint comparison precision. So a new analysis software is developed for solving the problems. In order to display the advantage of developed program, some typical simulative warhead gamma spectra are analyzed respectively by present software and GAMMAVISION and GENNIE2000. Present software can be applied not only in nuclear warheads deep-cuts verification, but also in any radiation measurement field. (authors)

PET-CT findings in patients with polymyalgia rheumatica without symptoms of cranial ischaemia

DEFF Research Database (Denmark)

Lund-Petersen, Alexander; Voss, Anne; Laustrup, Helle

2017-01-01

Introduction: Polymyalgia rheumatica (PMR) is an inflammatory disorder that affects the lderly. At present, evidence is limited regarding the usefulness of positron emission tomography-computed tomography (PET-CT) in the diagnosis of PMR. This study aimed to compare patient characteristics...... and symptoms with PET-CT findings in a Danish population of PMR patients without clinical symptoms of giant cell arteritis. Methods: The medical records of 50 Danish PET-CT-scanned patients with PMR were reviewed. Symptoms, characteristics and PET-CT findings were registered from the medical records. Results...... of the following three locations: the shoulder, the hip and the spinous processes. Vascular FDG uptake was seen in 7% of the patients. No significant correlations between any symptoms and any PET-CT findings were found. C-reactive protein was significantly lower in patients receiving glucocorticoids...

Scaling properties of the transverse mass spectra

International Nuclear Information System (INIS)

Schaffner-Bielich, J.

2002-01-01

Motivated from the formation of an initial state of gluon-saturated matter, we discuss scaling relations for the transverse mass spectra at BNL's relativistic heavy-ion collider (RHIC). We show on linear plots, that the transverse mass spectra for various hadrons can be described by an universal function in m t . The transverse mass spectra for different centralities can be rescaled into each other. Finally, we demonstrate that m t -scaling is also present in proton-antiproton collider data and compare it to m t -scaling at RHIC. (orig.)

Principal spectra describing magnetooptic permittivity tensor in cubic crystals

Energy Technology Data Exchange (ETDEWEB)

Hamrlová, Jana [Nanotechnology Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Legut, Dominik [IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Veis, Martin [Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 121 16 Czech Republic (Czech Republic); Pištora, Jaromír [Nanotechnology Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Hamrle, Jaroslav, E-mail: jaroslav.hamrle@vsb.cz [IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 121 16 Czech Republic (Czech Republic); Department of Physics, VSB – Technical University of Ostrava, 17. listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic)

2016-12-15

We provide unified phenomenological description of magnetooptic effects being linear and quadratic in magnetization. The description is based on few principal spectra, describing elements of permittivity tensor up to the second order in magnetization. Each permittivity tensor element for any magnetization direction and any sample surface orientation is simply determined by weighted summation of the principal spectra, where weights are given by crystallographic and magnetization orientations. The number of principal spectra depends on the symmetry of the crystal. In cubic crystals owning point symmetry we need only four principal spectra. Here, the principal spectra are expressed by ab initio calculations for bcc Fe, fcc Co and fcc Ni in optical range as well as in hard and soft x-ray energy range, i.e. at the 2p- and 3p-edges. We also express principal spectra analytically using modified Kubo formula.

LSD-based analysis of high-resolution stellar spectra

Science.gov (United States)

Tsymbal, V.; Tkachenko, A.; Van, Reeth T.

2014-11-01

We present a generalization of the method of least-squares deconvolution (LSD), a powerful tool for extracting high S/N average line profiles from stellar spectra. The generalization of the method is effected by extending it towards the multiprofile LSD and by introducing the possibility to correct the line strengths from the initial mask. We illustrate the new approach by two examples: (a) the detection of astroseismic signatures from low S/N spectra of single stars, and (b) disentangling spectra of multiple stellar objects. The analysis is applied to spectra obtained with 2-m class telescopes in the course of spectroscopic ground-based support for space missions such as CoRoT and Kepler. Usually, rather high S/N is required, so smaller telescopes can only compete successfully with more advanced ones when one can apply a technique that enables a remarkable increase in the S/N of the spectra which they observe. Since the LSD profiles have a potential for reconstruction what is common in all the spectral profiles, it should have a particular practical application to faint stars observed with 2-m class telescopes and whose spectra show remarkable LPVs.

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

Science.gov (United States)

Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

2018-03-01

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

An intercomparison of methods for solving the stochastic collection equation with a focus on cloud radar Doppler spectra in drizzling stratocumulus

Science.gov (United States)

Lee, H.; Fridlind, A. M.; Ackerman, A. S.; Kollias, P.

2017-12-01

Cloud radar Doppler spectra provide rich information for evaluating the fidelity of particle size distributions from cloud models. The intrinsic simplifications of bulk microphysics schemes generally preclude the generation of plausible Doppler spectra, unlike bin microphysics schemes, which develop particle size distributions more organically at substantial computational expense. However, bin microphysics schemes face the difficulty of numerical diffusion leading to overly rapid large drop formation, particularly while solving the stochastic collection equation (SCE). Because such numerical diffusion can cause an even greater overestimation of radar reflectivity, an accurate method for solving the SCE is essential for bin microphysics schemes to accurately simulate Doppler spectra. While several methods have been proposed to solve the SCE, here we examine those of Berry and Reinhardt (1974, BR74), Jacobson et al. (1994, J94), and Bott (2000, B00). Using a simple box model to simulate drop size distribution evolution during precipitation formation with a realistic kernel, it is shown that each method yields a converged solution as the resolution of the drop size grid increases. However, the BR74 and B00 methods yield nearly identical size distributions in time, whereas the J94 method produces consistently larger drops throughout the simulation. In contrast to an earlier study, the performance of the B00 method is found to be satisfactory; it converges at relatively low resolution and long time steps, and its computational efficiency is the best among the three methods considered here. Finally, a series of idealized stratocumulus large-eddy simulations are performed using the J94 and B00 methods. The reflectivity size distributions and Doppler spectra obtained from the different SCE solution methods are presented and compared with observations.

Effects of Radiosterilization on Sealed Aqueous Solutions

International Nuclear Information System (INIS)

Pandula, E.L.; Farkas, E.; Rácz, I.

1967-01-01

For aqueous solutions sensitive to heat,and in connection with the use of plastic ampoules, the need for applying radiosterilization is growing. Studying the possibilities of radiosterilization, experiments were made with the following: 0.1% atropine, 1.0% morphine, and 2% lidocain in aqueous solutions. The aim of the work was to establish whether the active ingredients of the injections suffer decomposition or not, to study the factors influencing the degradation and, furthermore, to make attempts to prevent decomposition. The samples were irradiated by 420 Ci 60 Co γ-radiation source. The applied doses were 1 to 2.5 Mrad, with a 10 4 to 2.5 x 10 5 rad/h dose intensity. After irradiation the change in colour, pH-value, concentration and UV-spectra were studied. Changes of the last three types were found. Studying the factors influencing decomposition it has been found that the degree of degradation was increased by the increase of radiation dose, increase of concentration, decrease of dose intensity, and increase of oxygen content in the atmosphere over the solution. Attempts were made to prevent degradation. Solutions were prepared with sulphite, ascorbic acid, and AET, and some measure of success was achieved, especially with the sulphite addition. (author)

Analysis of COSIMA spectra: Bayesian approach

Directory of Open Access Journals (Sweden)

H. J. Lehto

2015-06-01

secondary ion mass spectrometer (TOF-SIMS spectra. The method is applied to the COmetary Secondary Ion Mass Analyzer (COSIMA TOF-SIMS mass spectra where the analysis can be broken into subgroups of lines close to integer mass values. The effects of the instrumental dead time are discussed in a new way. The method finds the joint probability density functions of measured line parameters (number of lines, and their widths, peak amplitudes, integrated amplitudes and positions. In the case of two or more lines, these distributions can take complex forms. The derived line parameters can be used to further calibrate the mass scaling of TOF-SIMS and to feed the results into other analysis methods such as multivariate analyses of spectra. We intend to use the method, first as a comprehensive tool to perform quantitative analysis of spectra, and second as a fast tool for studying interesting targets for obtaining additional TOF-SIMS measurements of the sample, a property unique to COSIMA. Finally, we point out that the Bayesian method can be thought of as a means to solve inverse problems but with forward calculations, only with no iterative corrections or other manipulation of the observed data.

Generate tri-directional spectra-compatible time histories using HHT method

Energy Technology Data Exchange (ETDEWEB)

Li, Bo; Xie, Wei-Chau, E-mail: xie@uwaterloo.ca; Pandey, Mahesh D.

2016-11-15

Highlights: • Hilbert–Huang Transform are applied to modify real earthquake records. • Generate tri-directional time histories compatible with target spectra. • Both GRS and FRS are considered as target spectra. • Target spectra with multiple damping ratios are considered. - Abstract: This paper proposes two algorithms to generate spectrum-compatible time histories based on two approaches recommended by USNRC Standard Review Plan 3.7.1. Hilbert–Huang Transform technique is used to analyze frequency contents and amplitudes of seed motions. Through adjusting the frequency contents and amplitudes of seed motions, spectrum-compatible time histories are obtained. The first algorithm is to generate tri-directional time histories compatible with multi-damping target design spectra (ground response spectra or floor response spectra). The second algorithm is to generate tri-directional time histories compatible with single-damping target design spectra. Examples are presented to demonstrate versatility of these two proposed algorithms to generate spectra-compatible time histories.

Generate tri-directional spectra-compatible time histories using HHT method

International Nuclear Information System (INIS)

Li, Bo; Xie, Wei-Chau; Pandey, Mahesh D.

2016-01-01

Highlights: • Hilbert–Huang Transform are applied to modify real earthquake records. • Generate tri-directional time histories compatible with target spectra. • Both GRS and FRS are considered as target spectra. • Target spectra with multiple damping ratios are considered. - Abstract: This paper proposes two algorithms to generate spectrum-compatible time histories based on two approaches recommended by USNRC Standard Review Plan 3.7.1. Hilbert–Huang Transform technique is used to analyze frequency contents and amplitudes of seed motions. Through adjusting the frequency contents and amplitudes of seed motions, spectrum-compatible time histories are obtained. The first algorithm is to generate tri-directional time histories compatible with multi-damping target design spectra (ground response spectra or floor response spectra). The second algorithm is to generate tri-directional time histories compatible with single-damping target design spectra. Examples are presented to demonstrate versatility of these two proposed algorithms to generate spectra-compatible time histories.

Systematic evaluation of prompt neutron spectra in fission

International Nuclear Information System (INIS)

Osawa, Takaaki

1995-01-01

To create the nuclear data fail JEND-32, the prompt fission neutron spectra X(E) of 233 U, 235 U, 238 U and 239 Pu were reevaluated and some improvement were added to the calculation models. We tried to extend the calculation method of fission spectra of nuclides with poor measurement data in consideration of increasing the importance of nuclear data of minor actinoids. We improved and extended the following five points. (1) On JENDL-3.1, the fission spectra of principal fissible materials had been calculated by the Modland-Nix model which the neutron emissions of fragments were calculated under the approximation of the constant inverse process cross section. In the paper, the spectra were calculated by the use of the inverse process cross section depend on the energy obtained by the calculation of the optical model. The result showed the increase of low energy components and the softening effect of spectra (2) On JENDL-3.1, the all fission processes were assumed to undergo (n,f) reaction. In the paper, they were calculated by the multi-chance fission such as (n, n'f), (n, 2nf) and (n, 3nf) etc. Softening of the spectra (En > 6 MeV) was obtained by this method. (3) The level density parameter (LDP) has been assumed as a = A/C in either case of light fragment (LF) and heavy fragment (HF) in the original Madland-Nix model. But we used LDP based on the Ignatyuk model under consideration of the shell effects of nuclear fragments, hence the neutron spectra of heavy fragments were hardening. (4) Nuclear temperature of both fragments had been assumed to be the same at original model, but now R T = Tm/TmH was derived to calculate them. The ratio of middle/both side components of spectra was changed. (5) Unknown neutron fission spectra of minor actinide were able to the assumed on the basis of Moriyama-Ohnishi model. (S.Y.)

Investigation of gamma spectra analysis

International Nuclear Information System (INIS)

Wu Huailong; Liu Suping; Hao Fanhua

2006-12-01

During the investigation of radiation fingerprint comparison, it is found out that the popular gamma spectra analysis softwares are faultful, which decrease the precision of radiation fingerprint comparison. So a new analysis software is development for solving the problems. In order to display the advantage of new program, some typical simulative gamma spectra of radiation source are analyzed respectively by our software and GAMMAVISION and GENNIE2000. The software can be applied not only in nuclear warheads deep-cuts verification, but also in any radiation measurement field. (authors)

Solar neutrino problem accounting for self-consistent magnetohydrodynamics solution for solar magnetic fields

International Nuclear Information System (INIS)

Miranda, O.G.; Pena-Garay, C.; Valle, J.W.F.; Rashba, T.I.; Semikoz, V.B.

2001-01-01

The analysis of the resonant spin-flavour (RSF) solutions to the solar neutrino problem in the framework of the simplest analytical solutions to the solar magnetohydrodynamics (MHD) equations is presented. We performed the global fit of the recent solar neutrino data, including event rates as well as zenith angle distributions and recoil electron spectra induced by solar neutrino interactions in Superkamiokande. We compare quantitatively our simplest MHD-RSF fit with vacuum oscillation (VAC) and MSW-type (SMA, LMA and LOW) solutions to the solar neutrino problem using a common well-calibrated theoretical calculation and fit procedure and find MHD-RSF fit to be somewhat better than those obtained for the favored neutrino oscillation solutions. We made the predictions for future experiments (e.g., SNO) to disentangle the MHD-RSF scenario from other scenarios

RICKI, Interactive Gamma Spectra Unfolding with Isotope Identification

International Nuclear Information System (INIS)

Proctor, A.E.

1990-01-01

1 - Description of program or function: RICKI is an interactive program for analysis of gamma spectra containing one or more peaks with possible multiplets. Algorithms are incorporated for peak fitting, analysis, and nuclide identification. Comprehensive output keeps the user informed of the analysis as it proceeds and presents the results. User-selectable options for plotting and neutron activation analysis are available to control this analysis. RICKI was developed to analyze spectra from examinations of severe fuel damage specimens. Two features included to streamline the analysis of Three Mile Island (TMI) core bore data are the edit of averaged activities and the output file created for generating a spreadsheet. Activity editing allows the user to select which gamma lines are used for a specific nuclide in average activity calculations. Contributions from peak areas which result from overlapping lines of two or more nuclides may be removed. For each averaged activity an edited activity file record is written containing the nuclide name, averaged activity, activity standard deviation, scan start position, and scan end position. 2 - Method of solution: The peak search algorithm utilizes an optimized second derivative filter for efficient and reliable determination of peak location. A linear Gaussian fitting technique, which is a modified version of Mukoyama's linear least squares fitting method in which the centroid, sigma, and peak height are free parameters, is used to calculate peak areas. An estimated background is computed for each peak using Gunnink's method. Nuclide activities are computed by matching centroids with nuclide library entries and averaging the activity calculated for each matching peak. 3 - Restrictions on the complexity of the problem - Maxima of: 500 gamma library entries, 80 peaks/spectrum

Generation of synthetic gamma spectra with MATLAB

International Nuclear Information System (INIS)

Palmerio, Julian J.; Coppo, Anibal D.

2009-01-01

Objectives: The aim of this work is the simulation of gamma spectra using the MATLAB program to generate the calibration curves in efficiency, which will be used to measure radioactive waste in drums. They are necessary for the proper characterization of these drums. A Monte Carlo simulation was basically developed with the random number generator Mersenne Twister and nuclear data obtained from NIST. This paper shows the results obtained and difficulties encountered until today. The physical correction of the simulated spectra has been the only aspect we have been working, up to this moment. Procedures: A simplified representation of the 'Laboratorio de Verificacion y Control de la Calidad' was chosen. Drums with cemented liquid waste are routinely measured in this laboratory. The commercial program MCNP was also used to get a valid reference in the field of simulation of spectra. We analyzed the spectra obtained by MATLAB in the light of classical literature photon detection and the spectrum obtained by MCNP. Conclusions: Currently the program developed seems adequate to simulate a measurement in the 'Laboratorio de Verificacion y Control de la Calidad'. The spectra obtained by MATLAB seem to physically represent what is observed in real spectra. However, it is a slow program. The current development efforts are directed to improve the speed of simulation. An alternative is to use the CUDA language for NVIDIA video cards to parallelized the simulation. An adequate simulation of the electronic measuring chain is also needed to obtain better representations of the shapes of the peaks. (author)

Incorporating Nuisance Parameters in Likelihoods for Multisource Spectra

CERN Document Server

Conway, J.S.

2011-01-01

We describe here the general mathematical approach to constructing likelihoods for fitting observed spectra in one or more dimensions with multiple sources, including the effects of systematic uncertainties represented as nuisance parameters, when the likelihood is to be maximized with respect to these parameters. We consider three types of nuisance parameters: simple multiplicative factors, source spectra "morphing" parameters, and parameters representing statistical uncertainties in the predicted source spectra.

Mapping SOC in a river catchment by integrating laboratory spectra wavelength with remote sensing spectra

DEFF Research Database (Denmark)

Peng, Yi; Xiong, Xiong; Knadel, Maria

There is potential to use soil ·-proximal and remote sensing derived spectra concomitantly to develop soil organic carbon (SOC) models. Yet mixing spectral data from different sources and technologies to improve soil models is still in its infancy. The objective of this study was to incorporate...... soil spectral features indicative of SOC from laboratory visible near-infrared reflectance (vis-NlR) spectra and incorporate them with remote sensing (RS) images to improve predictions of top SOC in the Skjem river catchment, Denmark. The secondary objective was to improve prediction results...

Prediction of flyover jet noise spectra from static tests

Science.gov (United States)

Michel, U.; Michalke, A.

A scaling law for predicting the overall flyover noise of a single stream shock-free circular jet from static experiments is outlined. It is valid for isothermal and hot jets. It assumes that the jet flow and turbulence field are axially stretched in flight. Effects of the boundary layer within the nozzle and along the engine nacelle are neglected. The scaling laws for the power spectral density and spectra with constant relative bandwidth can be derived. In order to compare static and inflight directivities, the far field point relative to the source position must be denoted by the emission angle and the wave normal distance. From the solution of the convective Lighthill equation in a coordinate system fixed to the jet nozzle (wind tunnel case), the power spectral density of sound pressure at a given frequency is found. Predictions for Aerotrain compare well with measured values.

Naturally enhanced ion-acoustic spectra and their interpretation

DEFF Research Database (Denmark)

Sedgemore-Schulthess, K.J.F.; St. Maurice, J.P.

2001-01-01

acceleration, wave-particle and wave-wave interactions in the ionosphere, and their association with magnetospheric processes. There is now a substantial body of literature documenting observations of enhanced ion-acoustic spectra, but there remains controversy over generation mechanisms. We present a review...... years there has been much interest in naturally occurring (as opposed to artificially stimulated) enhanced ion-acoustic spectra seen in the auroral zone and cusp/cleft region. A study of the plasma instability processes that lead to such spectra will help us to better understand auroral particle...... of literature documenting observations of naturally enhanced ion-acoustic spectra, observed mainly along the geomagnetic field direction, along with a discussion of the theories put forward to explain such phenomena....

Uranyl fluoride luminescence in acidic aqueous solutions

International Nuclear Information System (INIS)

Beitz, J.V.; Williams, C.W.

1996-01-01

Luminescence emission spectra and decay rates are reported for uranyl species in acidic aqueous solutions containing HF or added NaF. The longest luminescence lifetime, 0.269 ± 0.006 ms, was observed from uranyl in 1 M HF + 1 M HClO 4 at 296 K and decreased with increasing temperature. Based on a luminescence dynamics model that assumes equilibrium among electronically excited uranyl fluoride species and free fluoride ion, this long lived uranyl luminescence in aqueous solution is attributed primarily to UO 2 F 2 . Studies on the effect of added LiNO 3 or Na 2 WO 4 ·2H 2 O showed relatively weak quenching of uranyl fluoride luminescence which suggests that high sensitivity determination of the UF 6 content of WF 6 gas should be feasible via uranyl luminescence analysis of hydrolyzed gas samples of impure WF 6

Aqueous solution of basic fuchsin as food irradiation dosimeter

International Nuclear Information System (INIS)

Khan, H.M.; Naz, S.

2007-01-01

Dosimetric characterization of aqueous solution of basic fuchsin was studied spectrophotometrically for possible application in the low-dose food irradiation dosimetry. Absorption spectra of unirradiated and irradiated solutions were determined and the decrease in absorbance with the dose was noted down. Radiation-induced bleaching of the dye was measured at wavelengths of maximum absorption λ max (540nm) as well as 510nm and 460 nm. At all these wavelengths, the decrease in absorbance of the dosimeter was linear with respect to the absorbed dose from 50 Gy to 600 Gy. The stability of dosimetric solution during post-irradiation storage in the dark at room temperature showed that after initial bleaching during first ten to twenty days, the response was almost stable for about 34 days. The study on the effect of different light and temperature conditions also showed that the response gradually decreased during the storage period of 34 days, which shows that basic fuchsin dye is photosensitive as well as thermally sensitive. (authors)

Soft X-ray Absorption Spectroscopy of Liquids and Solutions.

Science.gov (United States)

Smith, Jacob W; Saykally, Richard J

2017-12-13

X-ray absorption spectroscopy (XAS) is an electronic absorption technique for which the initial state is a deeply buried core level. The photon energies corresponding to such transitions are governed primarily by the binding energies of the initial state. Because the binding energies of core electrons vary significantly among atomic species, this makes XAS an element-selective spectroscopy. Proper interpretation of XA spectra can provide detailed information on the local chemical and geometric environment of the target atom. The introduction of liquid microjet and flow cell technologies into XAS experiments has enabled the general study of liquid samples. Liquids studied to date include water, alcohols, and solutions with relevance to biology and energy technology. This Review summarizes the experimental techniques employed in XAS studies of liquid samples and computational methods used for interpretation of the resulting spectra and summarizes salient experiments and results obtained in the XAS investigations of liquids.

Association of coordination compounds of cobalt and molybdenum in solution

Energy Technology Data Exchange (ETDEWEB)

Kudryavtsev, A.B.; Sapunov, V.N. (Moskovskij Lesotekhnicheskij Inst. (USSR))

1981-01-01

Association of acetylacetonates Co(2) and MoO/sub 2/(6) in CHCl/sub 3/ is studied using the PMR method. In the absence of hydroxyl-containing substances the compounds form labile complex with the bond through molybdenyl oxygen. Equilibrium constant at 23 deg is equal to 2.2+-0.6 l/mol. Alcohol introduction results in partial dischelating of MoO/sub 2/(Acac)/sub 2/ and formation of mixed acetylacetonate-alcoholate complex of molybdenyl. Equilibrium constant of the reaction at 23 deg constitutes 0.14+-0.02 l/mol. Under the conditions Co(2) acetylacetonate is introduced into the first coordination sphere of MoO/sub 2/, the splitting off of the second acetylacetonate ligand and formation of strong associate which might condition the decrease of catalytic activity of mixed cobaltmolybdenum catalysts of epoxidation.

Crystal structure and vibrational spectra of piperazinium bis(4-hydroxybenzenesulphonate) molecular-ionic crystal

Science.gov (United States)

Marchewka, M. K.; Pietraszko, A.

2008-02-01

The piperazinium bis(4-hydroxybenzenesulphonate) crystallizes from water solution at room temperature in P2 1/ c space group of monoclinic system. The crystals are built up of doubly protonated piperazinium cations and ionized 4-hydroxybenzenesulphonate anions that interact through weak hydrogen bonds of O-H⋯O and N-H⋯O type. Mutual orientation of anions is determined by non-conventional hydrogen bonds of C-H⋯π type. Room temperature powder FT IR and FT Raman measurements were carried out. The vibrational spectra are in full agreement with the structure obtained from X-ray crystallography. The big single crystals of the title salt can be grown.

Cross-correlation analysis of Ge/Li/ spectra

International Nuclear Information System (INIS)

MacDonald, R.; Robertson, A.; Kennett, T.J.; Prestwich, W.V.

1974-01-01

A sensitive technique is proposed for activation analysis using cross-correlation and improved spectral orthogonality achieved through use of a rectangular zero area digital filter. To test the accuracy and reliability of the cross-correlation procedure five spectra obtained with a Ge/Li detector were combined in different proportions. Gaussian distributed statistics were then added to the composite spectra by means of a pseudo-random number generator. The basis spectra used were 76 As, 82 Br, 72 Ga, 77 Ge, and room background. In general, when the basis spectra were combined in roughly comparable proportions the accuracy of the techique proved to be excelent (>1%). However, of primary importance was the ability of the correlation technique to identify low intensity components in the presence of high intensity components. It was found that the detection threshold for Ge, for example, was not reached until the Ge content in the unfiltered spectrum was <0.16%. (T.G.)

Excited-state kinetics of the carotenoid S//1 state in LHC II and two-photon excitation spectra of lutein and beta-carotene in solution Efficient Car S//1 yields Chl electronic energy transfer via hot S//1 states?

CERN Document Server

Walla, P J; Linden, Patricia A; Ohta, Kaoru

2002-01-01

The excited-state dynamics of the carotenoids (Car) in light- harvesting complex II (LHC II) of Chlamydomonas reinhardtii were studied by transient absorption measurements. The decay of the Car S //1 population ranges from similar to 200 fs to over 7 ps, depending on the excitation and detection wavelengths. In contrast, a 200 fs Car S//1 yields Chlorophyll (Chl) energy transfer component was the dominant time constant for our earlier two-photon fluorescence up- conversion measurements (Walla, P.J. ; et al. J. Phys. Chem. B 2000, 104, 4799-4806). We also present the two-photon excitation (TPE) spectra of lutein and beta-carotene in solution and compare them with the TPE spectrum of LHC II. The TPE-spectrum of LHC II has an onset much further to the blue and a width that is narrower than expected from comparison to the S//1 fluorescence of lutein and beta-carotene in solution. Different environments may affect the shape of the S//1 spectrum significantly. To explain the blue shift of the TPE spectrum and the d...

Auger spectra of alkanes

International Nuclear Information System (INIS)

Rye, R.R.; Jennison, D.R.; Houston, J.E.

1980-01-01

The gas-phase Auger line shapes of the linear alkanes C 1 through C 6 and of neopentane are presented and analyzed. The general shape of the spectra are characteristic of carbon in a tetrahedral environment with the major feature in all cases occurring at approx.249 eV. The relatively large spectral changes found between methane and ethane results from the direct interaction of the terminal methyl groups in ethane, and the spectra of the higher alkanes are shown to be a composite of contributions from terminal methyl and interior methylene group carbon atoms. Theoretical analysis based on a one-electron approximation is shown to be capable of making a molecular orbital assignment by comparing calculated vertical transitions to features in the Auger spectra of ethane and propane, and, in the case of ethane, of differentiating between the 2 E/sub g/ and 2 A/sub 1g/ assignment of the ground state of (C 2 H 6 ) + . A one-electron based molecular orbital treatment, however, is shown to partially break down in propane and neopentane. Analysis of neopentane and the observed absence of any noticeable major peak energy shift with increasing molecular size (as predicted by the one-electron treatment) suggests that some Auger final states occur in which both valence holes are localized on the same subunit of the molecule

Mining candidate genes associated with powdery mildew resistance in cucumber via super-BSA by specific length amplified fragment (SLAF) sequencing.

Science.gov (United States)

Zhang, Peng; Zhu, Yuqiang; Wang, Lili; Chen, Liping; Zhou, Shengjun

2015-12-14

Powdery mildew (PM) is the most common fungal disease of cucumber and other cucurbit crops, while breeding the PM-resistant materials is the effective way to defense this disease, and the recent development of modern genetics and genomics make us aware of that studying the resistance genes is the essential way to breed the PM high-resistance plant. With the ever increasing throughput of next-generation sequencing (NGS), the development of specific length amplified fragment sequencing (SLAF-seq) as a high-resolution strategy for large-scale de novo SNP discovery is gradually applied for functional gene mining. Here we combined the bulked segregant analysis (BSA) with SLAF-seq to identify candidate genes associated with PM resistance in cucumber. A segregating population comprising 251 F2 individuals was developed using H136 (female parent) as susceptible parent and BK2 (male parent) as resistance donor. After PMR test, total genomic DNA was prepared from each plant. Systemic genomic analysis of the GC content, repeat sequence, etc. was carried out by prediction software SLAF_Predict to establish condition to ensure the uniformity and density of the molecular markers. After samples were gel purified, SLAFs were generated at Biomarker Technologies Corporation in Beijing. Based on SLAF tags and the PMR test result, the hot region were annotated. A total of 73,100 high-quality SLAF tags with an average depth of 99.11× were sequenced. Among these, 5,355 polymorphic tags were identified with a polymorphism rate of 7.34 %, including 7.09 % SNPs and other polymorphism types. Finally, 140 associated SLAFs were identified, and two main Hot Regions were detected on chromosome 1 and 6, which contained five genes invovled in defense response, toxin metabolism, cell stress response, and injury response in cucumber. Associated markers identified by super-BSA in this study, could not only speed up the study of the PMR genes, but also provide a feasible solution for breeding the

Good abundances from bad spectra - I. Techniques

Science.gov (United States)

Jones, J. Bryn; Gilmore, Gerard; Wyse, Rosemary F. G.

1996-01-01

Stellar spectra derived from multiple-object fibre-fed spectroscopic radial-velocity surveys, of the type feasible with, among other examples, AUTOFIB, 2dF, HYDRA, NESSIE, and the Sloan survey, differ significantly from those traditionally used for determination of stellar abundances. The spectra tend to be of moderate resolution (around 1A) and signal-to-noise ratio (around 10-20 per resolution element), and cannot usually have reliable continuum shapes determined over wavelength ranges in excess of a few tens of Angstroms. None the less, with care and a calibration of stellar effective temperature from photometry, independent of the spectroscopy, reliable iron abundances can be derived. We have developed techniques to extract true iron abundances and surface gravities from low-signal-to-noise ratio, intermediate-resolution spectra of G-type stars in the 4000-5000A wavelength region. Spectroscopic indices sensitive to iron abundance and gravity are defined from a set of narrow (few-several A wide) wavelength intervals. The indices are calibrated theoretically using synthetic spectra. Given adequate data and a photometrically determined effective temperature, one can derive estimates of the stellar iron abundance and surface gravity. We have also defined a single abundance indicator for the analysis of very low-signal-to-noise ratio spectra; with the further assumption of a value for the stellar surface gravity, this is able to provide useful iron abundance information from spectra having signal-to-noise ratios as low as 10 (1-A elements). The theoretical basis and calibration using synthetic spectra are described in this paper. The empirical calibration of these techniques by application to observational data is described in a separate paper (Jones, Wyse & Gilmore). The technique provides precise iron abundances, with zero-point correct to ~0.1 dex, and is reliable, with typical uncertainties being <~0.2 dex. A derivation of the in situ thick disc metallicity

ACCELERATED FITTING OF STELLAR SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Ting, Yuan-Sen; Conroy, Charlie [Harvard–Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Rix, Hans-Walter [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany)

2016-07-20

Stellar spectra are often modeled and fitted by interpolating within a rectilinear grid of synthetic spectra to derive the stars’ labels: stellar parameters and elemental abundances. However, the number of synthetic spectra needed for a rectilinear grid grows exponentially with the label space dimensions, precluding the simultaneous and self-consistent fitting of more than a few elemental abundances. Shortcuts such as fitting subsets of labels separately can introduce unknown systematics and do not produce correct error covariances in the derived labels. In this paper we present a new approach—Convex Hull Adaptive Tessellation (chat)—which includes several new ideas for inexpensively generating a sufficient stellar synthetic library, using linear algebra and the concept of an adaptive, data-driven grid. A convex hull approximates the region where the data lie in the label space. A variety of tests with mock data sets demonstrate that chat can reduce the number of required synthetic model calculations by three orders of magnitude in an eight-dimensional label space. The reduction will be even larger for higher dimensional label spaces. In chat the computational effort increases only linearly with the number of labels that are fit simultaneously. Around each of these grid points in the label space an approximate synthetic spectrum can be generated through linear expansion using a set of “gradient spectra” that represent flux derivatives at every wavelength point with respect to all labels. These techniques provide new opportunities to fit the full stellar spectra from large surveys with 15–30 labels simultaneously.

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