N-(2-Allyl-4-chloro-2H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide hemi-hydrate.

PubMed

Chicha, Hakima; Kouakou, Assoman; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen

2013-01-01

The fused five- and six-membered rings in the title compound, C17H16ClN3O3S·0.5H2O, are practically coplanar, with the maximum deviation from the mean plane being 0.057 (3) Å for the C atom bound to the exocyclic N atom. The indazole system makes a dihedral angle of 66.18 (12)° with the plane through the benzene ring, and it is nearly perpendicular to the allyl group, as indicated by the N-N-C-C torsion angle of 79.2 (3)°. In the crystal, the water mol-ecule, lying on a twofold axis, forms O-H⋯N and accepts N-H⋯O hydrogen bonds. Additional C-H⋯O hydrogen bonds contribute to the formation of a chain along the b-axis direction.

Intercomparison NaI(Tl) and HPGe spectrometry to studies of natural radioactivity on geological samples.

PubMed

Hung, Nguyen Quoc; Chuong, Huynh Dinh; Vuong, Le Quang; Thanh, Tran Thien; Tao, Chau Van

2016-11-01

In this study, in situ gamma spectra using NaI(Tl) detector have been compared with the laboratory measurements by using HPGe detector on geological samples. The results for measuring naturally occurring terrestrial gamma radiation of 4 0 K and the decay series of 232 Th and, 238 U respectively of both detectors show a maximum deviation about 5%. The mass activities series from both detectors were checked for coherence using proficiency test procedure from the International Atomic Energy Agency. The reliability and precision pass for final scores for all the analytical determinations of are received "acceptable" for all radionuclides. Copyright © 2016 Elsevier Ltd. All rights reserved.

Methods of analysis by the U.S. Geological Survey National Water Quality Laboratory; determination of chromium in water by graphite furnace atomic absorption spectrophotometry

USGS Publications Warehouse

McLain, B.J.

1993-01-01

Graphite furnace atomic absorption spectrophotometry is a sensitive, precise, and accurate method for the determination of chromium in natural water samples. The detection limit for this analytical method is 0.4 microg/L with a working linear limit of 25.0 microg/L. The precision at the detection limit ranges from 20 to 57 percent relative standard deviation (RSD) with an improvement to 4.6 percent RSD for concentrations more than 3 microg/L. Accuracy of this method was determined for a variety of reference standards that was representative of the analytical range. The results were within the established standard deviations. Samples were spiked with known concentrations of chromium with recoveries ranging from 84 to 122 percent. In addition, a comparison of data between graphite furnace atomic absorption spectrophotometry and direct-current plasma atomic emission spectrometry resulted in suitable agreement between the two methods, with an average deviation of +/- 2.0 microg/L throughout the analytical range.

The Rydberg constant and proton size from atomic hydrogen

NASA Astrophysics Data System (ADS)

Beyer, Axel; Maisenbacher, Lothar; Matveev, Arthur; Pohl, Randolf; Khabarova, Ksenia; Grinin, Alexey; Lamour, Tobias; Yost, Dylan C.; Hänsch, Theodor W.; Kolachevsky, Nikolai; Udem, Thomas

2017-10-01

At the core of the “proton radius puzzle” is a four-standard deviation discrepancy between the proton root-mean-square charge radii (rp) determined from the regular hydrogen (H) and the muonic hydrogen (µp) atoms. Using a cryogenic beam of H atoms, we measured the 2S-4P transition frequency in H, yielding the values of the Rydberg constant R∞ = 10973731.568076(96) per meterand rp = 0.8335(95) femtometer. Our rp value is 3.3 combined standard deviations smaller than the previous H world data, but in good agreement with the µp value. We motivate an asymmetric fit function, which eliminates line shifts from quantum interference of neighboring atomic resonances.

5-Amino-7-(4-bromo­phen­yl)-3,7-di­hydro-2H-thieno[3,2-b]pyran-6-carbo­nitrile 1,1-dioxide

PubMed Central

Yu, Chen-Xia; Feng, Xiao-Dong; Jiang, Bei; Wang, Cui-Hua; Yao, Chang-Sheng

2010-01-01

In the title compound, C14H11BrN2O3S, the 2,3-dihydro­thio­phene ring is almost planar [maximum deviation = 0.006 (1) Å]. The pyran ring is in an envelope conformation [puckering parameters Q = 0.115 (2) Å, θ = 77.5 (10), ϕ = 172.9 (10)°]. The pyran and phenyl rings are approximately perpendicular, making a dihedral angle of −76.4 (2)°. The crystal packing is stabilized by inter­molecular N—H⋯O hydrogen bonds, with the sulfone O atoms acting as acceptors. PMID:21579705

Bis(2,1,3-benzoselenadiazole-κN)dibromidocopper(II)

PubMed Central

Fun, Hoong-Kun; Goh, Jia Hao; Maity, Annada C.; Goswami, Shyamaprosad

2011-01-01

In the title complex, [CuBr2(C6H4N2Se)2], the CuII ion is tetra­coordinated by two bromide anions and two N atoms in a distorted square-planar geometry. The two essentially planar 2,1,3-benzoselenadiazole ligands [maximum deviations = 0.012 (2) and 0.030 (2) Å] are approximately coplanar [dihedral angle = 6.14 (6)°]. In the crystal, short inter­molecular Se⋯Br, Se⋯N and N⋯N inter­actions are observed. These short inter­actions and inter­molecular C—H⋯Br hydrogen bonds link the complex mol­ecules into two-dimensional arrays parallel to the ac plane. PMID:21522854

Geometric Verification of Dynamic Wave Arc Delivery With the Vero System Using Orthogonal X-ray Fluoroscopic Imaging.

PubMed

Burghelea, Manuela; Verellen, Dirk; Poels, Kenneth; Gevaert, Thierry; Depuydt, Tom; Tournel, Koen; Hung, Cecilia; Simon, Viorica; Hiraoka, Masahiro; de Ridder, Mark

2015-07-15

The purpose of this study was to define an independent verification method based on on-board orthogonal fluoroscopy to determine the geometric accuracy of synchronized gantry-ring (G/R) rotations during dynamic wave arc (DWA) delivery available on the Vero system. A verification method for DWA was developed to calculate O-ring-gantry (G/R) positional information from ball-bearing positions retrieved from fluoroscopic images of a cubic phantom acquired during DWA delivery. Different noncoplanar trajectories were generated in order to investigate the influence of path complexity on delivery accuracy. The G/R positions detected from the fluoroscopy images (DetPositions) were benchmarked against the G/R angulations retrieved from the control points (CP) of the DWA RT plan and the DWA log files recorded by the treatment console during DWA delivery (LogActed). The G/R rotational accuracy was quantified as the mean absolute deviation ± standard deviation. The maximum G/R absolute deviation was calculated as the maximum 3-dimensional distance between the CP and the closest DetPositions. In the CP versus DetPositions comparison, an overall mean G/R deviation of 0.13°/0.16° ± 0.16°/0.16° was obtained, with a maximum G/R deviation of 0.6°/0.2°. For the LogActed versus DetPositions evaluation, the overall mean deviation was 0.08°/0.15° ± 0.10°/0.10° with a maximum G/R of 0.3°/0.4°. The largest decoupled deviations registered for gantry and ring were 0.6° and 0.4° respectively. No directional dependence was observed between clockwise and counterclockwise rotations. Doubling the dose resulted in a double number of detected points around each CP, and an angular deviation reduction in all cases. An independent geometric quality assurance approach was developed for DWA delivery verification and was successfully applied on diverse trajectories. Results showed that the Vero system is capable of following complex G/R trajectories with maximum deviations during DWA below 0.6°. Copyright © 2015 Elsevier Inc. All rights reserved.

Information Entropy Production of Maximum Entropy Markov Chains from Spike Trains

NASA Astrophysics Data System (ADS)

Cofré, Rodrigo; Maldonado, Cesar

2018-01-01

We consider the maximum entropy Markov chain inference approach to characterize the collective statistics of neuronal spike trains, focusing on the statistical properties of the inferred model. We review large deviations techniques useful in this context to describe properties of accuracy and convergence in terms of sampling size. We use these results to study the statistical fluctuation of correlations, distinguishability and irreversibility of maximum entropy Markov chains. We illustrate these applications using simple examples where the large deviation rate function is explicitly obtained for maximum entropy models of relevance in this field.

Adaptive Gain-based Stable Power Smoothing of a DFIG

DOE PAGES

Muljadi, Eduard; Lee, Hyewon; Hwang, Min; ...

2017-11-01

In a power system that has a high wind penetration, the output power fluctuation of a large-scale wind turbine generator (WTG) caused by the varying wind speed increases the maximum frequency deviation, which is an important metric to assess the quality of electricity, because of the reduced system inertia. This paper proposes a stable power-smoothing scheme of a doubly-fed induction generator (DFIG) that can suppress the maximum frequency deviation, particularly for a power system with a high wind penetration. To do this, the proposed scheme employs an additional control loop relying on the system frequency deviation that operates in combinationmore » with the maximum power point tracking control loop. To improve the power-smoothing capability while guaranteeing the stable operation of a DFIG, the gain of the additional loop is modified with the rotor speed and frequency deviation. The gain is set to be high if the rotor speed and/or frequency deviation is large. Here, the simulation results based on the IEEE 14-bus system demonstrate that the proposed scheme significantly lessens the output power fluctuation of a WTG under various scenarios by modifying the gain with the rotor speed and frequency deviation, and thereby it can regulate the frequency deviation within a narrow range.« less

Adaptive Gain-based Stable Power Smoothing of a DFIG

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muljadi, Eduard; Lee, Hyewon; Hwang, Min

In a power system that has a high wind penetration, the output power fluctuation of a large-scale wind turbine generator (WTG) caused by the varying wind speed increases the maximum frequency deviation, which is an important metric to assess the quality of electricity, because of the reduced system inertia. This paper proposes a stable power-smoothing scheme of a doubly-fed induction generator (DFIG) that can suppress the maximum frequency deviation, particularly for a power system with a high wind penetration. To do this, the proposed scheme employs an additional control loop relying on the system frequency deviation that operates in combinationmore » with the maximum power point tracking control loop. To improve the power-smoothing capability while guaranteeing the stable operation of a DFIG, the gain of the additional loop is modified with the rotor speed and frequency deviation. The gain is set to be high if the rotor speed and/or frequency deviation is large. Here, the simulation results based on the IEEE 14-bus system demonstrate that the proposed scheme significantly lessens the output power fluctuation of a WTG under various scenarios by modifying the gain with the rotor speed and frequency deviation, and thereby it can regulate the frequency deviation within a narrow range.« less

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

NASA Astrophysics Data System (ADS)

Xiao-Jun, Zhang; Chang-Le, Chen

2016-01-01

Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions , and X¯M¯ are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X¯ and M¯ by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals. Project supported by the National Natural Science Foundation of China (Grant Nos. 61471301 and 61078057), the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 14JK1301), and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20126102110045).

40 CFR 86.1233-96 - Diurnal emission test.

Code of Federal Regulations, 2010 CFR

2010-07-01

... the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient... deionized water shall be placed in the methanol sampling system (methanol-fueled vehicles only). (3) Turn...

40 CFR 86.133-96 - Diurnal emission test.

Code of Federal Regulations, 2010 CFR

2010-07-01

... the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient... deionized water shall be placed in the methanol sampling system (methanol-fueled vehicles only). (3) Turn...

(7-Chloro-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodi­thio­ate

PubMed Central

Kotresh, O.; Devarajegowda, H. C.; Shirahatti, Arunkumar; Kumar, K. Mahesh; Mahabhaleshwaraiah, N. M.

2013-01-01

In the title compound, C15H14ClNO2S2, the 2H-chromene ring system is essentially planar, with a maximum deviation of 0.0133 (10) Å. Three C atoms and their attached H atoms of the pyrrolidine ring are disordered [occupany ratio 0.874 (7):0.126 (7)] with both disorder components adopting a twisted conformation. The dihedral angle between the 2H-chromene ring system and the major occupancy component of the pyrrolidine ring is 89.45 (7)°. In the crystal, inversion dimers linked by pairs of C—H⋯S and C—H⋯O inter­actions generate R 2 2(24) and R 2 2(10) loops, respectively. Further C—H⋯O hydrogen bonds link the dimers into [100] chains. C—H⋯π inter­actions also occur and there is very weak π–π stacking [inter­planar spacing = 3.650 (5) Å; centroid–centroid distance = 4.095 (7) Å] between inversion-related chloro­benzene rings. PMID:24454115

Crystal structure of di-bromo-meth-oxy-seselin (DBMS), a photobiologically active pyran-ocoumarin.

PubMed

Bauri, A K; Foro, Sabine; Rahman, A F M M

2017-05-01

The title compound, C 15 H 14 Br 2 O 4 [systematic name: rac -(9 S ,10 R )-3,9-dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3- h ]chromen-2(8 H )-one], is a pyran-ocoumarin derivative formed by the bromination of seselin, which is a naturally occurring angular pyran-ocoumarin isolated from the Indian herb Trachyspermum stictocarpum . In the mol-ecule, the benzo-pyran ring system is essentially planar, with a maximum deviation of 0.044 (2) Å for the O atom. The di-hydro-pyran ring is in a half-chair conformation and the four essentially planar atoms of this ring form a dihedral angle of 4.6 (2)° with the benzo-pyran ring system. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming chains propagating along [010]. In addition, π-π stacking inter-actions, with centroid-centroid distances of 3.902 (2) and 3.908 (2) Å, link the hydrogen-bonded chains into layers parallel to (001).

Atomic displacements in the charge ice pyrochlore Bi2Ti2O6O' studied by neutron total scattering

NASA Astrophysics Data System (ADS)

Shoemaker, Daniel P.; Seshadri, Ram; Hector, Andrew L.; Llobet, Anna; Proffen, Thomas; Fennie, Craig J.

2010-04-01

The oxide pyrochlore Bi2Ti2O6O' is known to be associated with large displacements of Bi and O' atoms from their ideal crystallographic positions. Neutron total scattering, analyzed in both reciprocal and real space, is employed here to understand the nature of these displacements. Rietveld analysis and maximum entropy methods are used to produce an average picture of the structural nonideality. Local structure is modeled via large-box reverse Monte Carlo simulations constrained simultaneously by the Bragg profile and real-space pair distribution function. Direct visualization and statistical analyses of these models show the precise nature of the static Bi and O' displacements. Correlations between neighboring Bi displacements are analyzed using coordinates from the large-box simulations. The framework of continuous symmetry measures has been applied to distributions of O'Bi4 tetrahedra to examine deviations from ideality. Bi displacements from ideal positions appear correlated over local length scales. The results are consistent with the idea that these nonmagnetic lone-pair containing pyrochlore compounds can be regarded as highly structurally frustrated systems.

Laser frequency stabilization using a commercial wavelength meter

NASA Astrophysics Data System (ADS)

Couturier, Luc; Nosske, Ingo; Hu, Fachao; Tan, Canzhu; Qiao, Chang; Jiang, Y. H.; Chen, Peng; Weidemüller, Matthias

2018-04-01

We present the characterization of a laser frequency stabilization scheme using a state-of-the-art wavelength meter based on solid Fizeau interferometers. For a frequency-doubled Ti-sapphire laser operated at 461 nm, an absolute Allan deviation below 10-9 with a standard deviation of 1 MHz over 10 h is achieved. Using this laser for cooling and trapping of strontium atoms, the wavemeter scheme provides excellent stability in single-channel operation. Multi-channel operation with a multimode fiber switch results in fluctuations of the atomic fluorescence correlated to residual frequency excursions of the laser. The wavemeter-based frequency stabilization scheme can be applied to a wide range of atoms and molecules for laser spectroscopy, cooling, and trapping.

40 CFR 86.133-96 - Diurnal emission test.

Code of Federal Regulations, 2011 CFR

2011-07-01

... according to the profile specified in § 86.133 and appendix II of this part. (1) Temperatures measured with the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient...

40 CFR 86.1233-96 - Diurnal emission test.

Code of Federal Regulations, 2011 CFR

2011-07-01

... according to the profile specified in § 86.1233 and appendix II of this part. (1) Temperatures measured with the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient...

40 CFR 86.133-96 - Diurnal emission test.

Code of Federal Regulations, 2013 CFR

2013-07-01

... according to the profile specified in § 86.133 and appendix II of this part. (1) Temperatures measured with the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient...

40 CFR 86.1233-96 - Diurnal emission test.

Code of Federal Regulations, 2013 CFR

2013-07-01

... according to the profile specified in § 86.1233 and appendix II of this part. (1) Temperatures measured with the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient...

40 CFR 86.133-96 - Diurnal emission test.

Code of Federal Regulations, 2014 CFR

2014-07-01

... according to the profile specified in § 86.133 and appendix II of this part. (1) Temperatures measured with the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient...

40 CFR 86.1233-96 - Diurnal emission test.

Code of Federal Regulations, 2012 CFR

2012-07-01

... according to the profile specified in § 86.1233 and appendix II of this part. (1) Temperatures measured with the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient...

40 CFR 86.133-96 - Diurnal emission test.

Code of Federal Regulations, 2012 CFR

2012-07-01

... according to the profile specified in § 86.133 and appendix II of this part. (1) Temperatures measured with the underbody temperature sensor shall follow the profile with a maximum deviation of 3 °F at any time... temperature sensors shall follow the profile with a maximum deviation of 5 °F at any time. (2) Ambient...

Predictive model for disinfection by-product in Alexandria drinking water, northern west of Egypt.

PubMed

Abdullah, Ali M; Hussona, Salah El-dien

2013-10-01

Chlorine has been utilized in the early stages of water treatment processes as disinfectant. Disinfection for drinking water reduces the risk of pathogenic infection but may pose a chemical threat to human health due to disinfection residues and their by-products (DBP) when the organic and inorganic precursors are present in water. In the last two decades, many modeling attempts have been made to predict the occurrence of DBP in drinking water. Models have been developed based on data generated in laboratory-scale and field-scale investigations. The objective of this paper is to develop a predictive model for DBP formation in the Alexandria governorate located at the northern west of Egypt based on field-scale investigations as well as laboratory-controlled experimentations. The present study showed that the correlation coefficient between trihalomethanes (THM) predicted and THM measured was R (2)=0.88 and the minimum deviation percentage between THM predicted and THM measured was 0.8 %, the maximum deviation percentage was 89.3 %, and the average deviation was 17.8 %, while the correlation coefficient between dichloroacetic acid (DCAA) predicted and DCAA measured was R (2)=0.98 and the minimum deviation percentage between DCAA predicted and DCAA measured was 1.3 %, the maximum deviation percentage was 47.2 %, and the average deviation was 16.6 %. In addition, the correlation coefficient between trichloroacetic acid (TCAA) predicted and TCAA measured was R (2)=0.98 and the minimum deviation percentage between TCAA predicted and TCAA measured was 4.9 %, the maximum deviation percentage was 43.0 %, and the average deviation was 16.0 %.

SU-E-T-272: Direct Verification of a Treatment Planning System Megavoltage Linac Beam Photon Spectra Models, and Analysis of the Effects On Patient Plans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leheta, D; Shvydka, D; Parsai, E

2015-06-15

Purpose: For the photon dose calculation Philips Pinnacle Treatment Planning System (TPS) uses collapsed cone convolution algorithm, which relies on energy spectrum of the beam in computing the scatter component. The spectrum is modeled based on Linac’s standard commissioning data and typically is not independently verified. We explored a methodology of using transmission measurements in combination with regularization data processing to unfold Linac spectra. The measured spectra were compared to those modeled by the TPS, and the effect on patient plans was evaluated. Methods: Transmission measurements were conducted in narrow-beam geometry using a standard Farmer ionization chamber. Two attenuating materialsmore » and two build -up caps, having different atomic numbers, served to enhance discrimination between absorption of low and high-energy portions of the spectra, thus improving the accuracy of the results. The data was analyzed using a regularization technique implemented through spreadsheet-based calculations. Results: The unfolded spectra were found to deviate from the TPS beam models. The effect of such deviations on treatment planning was evaluated for patient plans through dose distribution calculations with either TPS modeled or measured energy spectra. The differences were reviewed through comparison of isodose distributions, and quantified based on maximum dose values for critical structures. While in most cases no drastic differences in the calculated doses were observed, plans with deviations of 4 to 8% in the maximum dose values for critical structures were discovered. The anatomical sites with large scatter contributions are the most vulnerable to inaccuracies in the modeled spectrum. Conclusion: An independent check of the TPS model spectrum is highly desirable and should be included as part of commissioning of a new Linac. The effect is particularly important for dose calculations in high heterogeneity regions. The developed approach makes acquisition of megavoltage Linac beam spectra achievable in a typical radiation oncology clinic.« less

Investigation of the on-axis atom number density in the supersonic gas jet under high gas backing pressure by simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Guanglong; Xu, Yi; Cao, Yunjiu

The supersonic gas jets from conical nozzles are simulated using 2D model. The on-axis atom number density in gas jet is investigated in detail by comparing the simulated densities with the idealized densities of straight streamline model in scaling laws. It is found that the density is generally lower than the idealized one and the deviation between them is mainly dependent on the opening angle of conical nozzle, the nozzle length and the gas backing pressure. The density deviation is then used to discuss the deviation of the equivalent diameter of a conical nozzle from the idealized d{sub eq} inmore » scaling laws. The investigation on the lateral expansion of gas jet indicates the lateral expansion could be responsible for the behavior of the density deviation. These results could be useful for the estimation of cluster size and the understanding of experimental results in laser-cluster interaction experiments.« less

OH and halogen atom influence on the variability of non-methane hydrocarbons in the Antarctic Boundary Layer

NASA Astrophysics Data System (ADS)

Read, Katie A.; Lewis, Alastair C.; Salmon, Rhian A.; Jones, Anna E.; Bauguitte, Stéphane

2007-02-01

Measurements of C2-C8 non-methane hydrocarbons (NMHCs) have been made in situ at Halley Base, Antarctica (75°35'S, 26°19'W) from February 2004 to February 2005 as part of the Chemistry of the Antarctic Boundary Layer and the Interface with Snow (CHABLIS) experiment. The data show long- and short-term variabilities in NMHCs controlled by the seasonal and geographic dependence of emissions and variation in atmospheric removal rates and pathways. Ethane, propane, iso-butane, n-butane and acetylene abundances followed a general OH-dependent sinusoidal seasonal cycle. The yearly averages were 186, 31, 3.2, 4.9 and 19 pptV, respectively, lower than those which were reported in some previous studies. Superimposed on a seasonal cycle was shorter-term variability that could be attributed to both synoptic airmass variability and localized loss processes due to other radical species. Hydrocarbon variability during periods of hour-to-day-long surface O3 depletion in late winter/early spring indicated active halogen atom chemistry estimated to be in the range 1.7 × 103-3.4 × 104 atom cm-3 for Cl and 4.8 × 106-9.6 × 107 atom cm-3 for Br. Longer-term negative deviations from sinusoidal behaviour in the late August were indicative of NMHC reaction with a persistent [Cl] of 2.3 × 103 atom cm-3. Maximum ethene and propene of 157 and 179 pptV, respectively, were observed in the late February/early March, consistent with increased oceanic biogenic emissions; however, their presence was significant year-round (June-August concentrations of 17.1 +/- 18.3 and 7.9 +/- 20.0 pptV, respectively).

Preliminary analysis of hot spot factors in an advanced reactor for space electric power systems

NASA Technical Reports Server (NTRS)

Lustig, P. H.; Holms, A. G.; Davison, H. W.

1973-01-01

The maximum fuel pin temperature for nominal operation in an advanced power reactor is 1370 K. Because of possible nitrogen embrittlement of the clad, the fuel temperature was limited to 1622 K. Assuming simultaneous occurrence of the most adverse conditions a deterministic analysis gave a maximum fuel temperature of 1610 K. A statistical analysis, using a synthesized estimate of the standard deviation for the highest fuel pin temperature, showed probabilities of 0.015 of that pin exceeding the temperature limit by the distribution free Chebyshev inequality and virtually nil assuming a normal distribution. The latter assumption gives a 1463 K maximum temperature at 3 standard deviations, the usually assumed cutoff. Further, the distribution and standard deviation of the fuel-clad gap are the most significant contributions to the uncertainty in the fuel temperature.

Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry.

PubMed

Alagar, Ananda Giri Babu; Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

2016-01-08

Small fields smaller than 4 × 4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model-based algorithms, X-ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS-Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth-of-dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth-dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1 × 1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1 × 1 cm2 field showed maximum deviation, except in 6MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower-density materials compared to high-density materials.

Direct extraction of lead (II) from untreated human blood serum using restricted access carbon nanotubes and its determination by atomic absorption spectrometry.

PubMed

Barbosa, Valéria Maria Pereira; Barbosa, Adriano Francisco; Bettini, Jefferson; Luccas, Pedro Orival; Figueiredo, Eduardo Costa

2016-01-15

Oxidized carbon nanotubes were covered with layers of bovine serum albumin to result in so-called restricted-access carbon nanotubes (RACNTs). This material can extract Pb(2+) ions directly from untreated human blood serum while excluding all the serum proteins. The RACNTs have a protein exclusion capacity of almost 100% and a maximum Pb(2+) adsorption capacity of 34.5mg g(-1). High resolution transmission electron microscopy, scanning transmission electron microscopy and energy dispersive spectroscopy were used to confirm the BSA layer and Pb(2+) adsorption sites. A mini-column filled with RACNTs was used in an on-line solid phase extraction system coupled to a thermospray flame furnace atomic absorption spectrometry. At optimized experimental conditions, the method has a detection limit as low as 2.1µg L(-1), an enrichment factor of 5.5, and inter- and intra-day precisions (expressed as relative standard deviation) of <8.1%. Recoveries of the Pb(2+) spiked samples ranged from 89.4% to 107.3% for the extraction from untreated human blood serum. Copyright © 2015 Elsevier B.V. All rights reserved.

Systematic implementation of spectral CT with a photon counting detector for liquid security inspection

NASA Astrophysics Data System (ADS)

Xu, Xiaofei; Xing, Yuxiang; Wang, Sen; Zhang, Li

2018-06-01

X-ray liquid security inspection system plays an important role in homeland security, while the conventional dual-energy CT (DECT) system may have a big deviation in extracting the atomic number and the electron density of materials in various conditions. Photon counting detectors (PCDs) have the capability of discriminating the incident photons of different energy. The technique becomes more and more mature in nowadays. In this work, we explore the performance of a multi-energy CT imaging system with a PCD for liquid security inspection in material discrimination. We used a maximum-likelihood (ML) decomposition method with scatter correction based on a cross-energy response model (CERM) for PCDs so that to improve the accuracy of atomic number and electronic density imaging. Experimental study was carried to examine the effectiveness and robustness of the proposed system. Our results show that the concentration of different solutions in physical phantoms can be reconstructed accurately, which could improve the material identification compared to current available dual-energy liquid security inspection systems. The CERM-base decomposition and reconstruction method can be easily used to different applications such as medical diagnosis.

Surface composition of alloys

NASA Astrophysics Data System (ADS)

Sachtler, W. M. H.

1984-11-01

In equilibrium, the composition of the surface of an alloy will, in general, differ from that of the bulk. The broken-bond model is applicable to alloys with atoms of virtually equal size. If the heat of alloy formation is zero, the component of lower heat of atomization is found enriched in the surface. If both partners have equal heats of sublimination, the surface of a diluted alloy is enriched with the minority component. Size effects can enhance or weaken the electronic effects. In general, lattice strain can be relaxed by precipitating atoms of deviating size on the surface. Two-phase alloys are described by the "cherry model", i.e. one alloy phase, the "kernel" is surrounded by another alloy, the "flesh", and the surface of the outer phase, the "skin" displays a deviating surface composition as in monophasic alloys. In the presence of molecules capable of forming chemical bonds with individual metal atoms, "chemisorption induced surface segregation" can be observed at low temperatures, i.e. the surface becomes enriched with the metal forming the stronger chemisorption bonds.

Molecular dynamics of bacteriorhodopsin.

PubMed

Lupo, J A; Pachter, R

1997-02-01

A model of bacteriorhodopsin (bR), with a retinal chromophore attached, has been derived for a molecular dynamics simulation. A method for determining atomic coordinates of several ill-defined strands was developed using a structure prediction algorithm based on a sequential Kalman filter technique. The completed structure was minimized using the GROMOS force field. The structure was then heated to 293 K and run for 500 ps at constant temperature. A comparison with the energy-minimized structure showed a slow increase in the all-atom RMS deviation over the first 200 ps, leveling off to approximately 2.4 A relative to the starting structure. The final structure yielded a backbone-atom RMS deviation from the crystallographic structure of 2.8 A. The residue neighbors of the chromophore atoms were followed as a function of time. The set of persistent near-residue neighbors supports the theory that differences in pKa values control access to the Schiff base proton, rather than formation of a counterion complex.

2S-4S spectroscopy in hydrogen atom: The new value for the Rydberg constant and the proton charge radius

NASA Astrophysics Data System (ADS)

Kolachevsky, N.; Beyer, A.; Maisenbacher, L.; Matveev, A.; Pohl, R.; Khabarova, K.; Grinin, A.; Lamour, T.; Yost, D. C.; Haensch, T. W.; Udem, Th.

2018-02-01

The core of the "proton radius puzzle" is the discrepancy of four standard deviations between the proton root mean square charge radii (rp) determined from regular hydrogen (H), and the muonic hydrogen atom (μp). We have measured the 2S-4P transition frequency in H, utilizing a cryogenic beam of H and directly demonstrate that quantum interference of neighboring atomic resonances can lead to line shifts much larger than the proton radius discrepancy. Using an asymmetric fit function we obtain rp = 0.8335(95) fm and the Rydberg constant R∞ = 10 973 731.568 076 (96) m-1. The new value for rp is 3.3 combined standard deviations smaller than the latest CODATA value, but in good agreement with the value from μp.

Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-eth-oxy-6-{[(2-meth-oxy-phen-yl)imino]meth-yl}phenol.

PubMed

Özek Yıldırım, Arzu; Gülsu, Murat; Albayrak Kaştaş, Çiğdem

2018-03-01

The title compound, C 16 H 16 BrNO 3 , which shows enol-imine tautomerism, crystallizes in the monoclinic P 2 1 / c space group. All non-H atoms of the mol-ecule are nearly coplanar, with a maximum deviation of 0.274 (3) Å. In the crystal, mol-ecules are held together by weak C-H⋯O, π-π and C-H⋯π inter-actions. The E / Z isomerism and enol/keto tautomerism energy barriers of the compound have been calculated by relaxed potential energy surface scan calculations with DFT methods. To observe the changes in the aromatic ring, HOMA aromaticity indexes were calculated during the scan process. Total energy and HOMA change curves were obtained to visualize results of the scan calculations.

Mean-field kinetic theory approach to evaporation of a binary liquid into vacuum

NASA Astrophysics Data System (ADS)

Frezzotti, A.; Gibelli, L.; Lockerby, D. A.; Sprittles, J. E.

2018-05-01

Evaporation of a binary liquid into near-vacuum conditions has been studied using numerical solutions of a system of two coupled Enskog-Vlasov equations. Liquid-vapor coexistence curves have been mapped out for different liquid compositions. The evaporation process has been investigated at a range of liquid temperatures sufficiently lower than the critical one for the vapor not to significantly deviate from the ideal behavior. It is found that the shape of the distribution functions of evaporating atoms is well approximated by an anisotropic Maxwellian distribution with different characteristic temperatures for velocity components normal and parallel to the liquid-vapor interface. The anisotropy reduces as the evaporation temperature decreases. Evaporation coefficients are computed based on the separation temperature and the maximum concentration of the less volatile component close to the liquid-vapor interface. This choice leads to values which are almost constant in the simulation conditions.

In vivo dosimetry for external photon treatments of head and neck cancers by diodes and TLDS.

PubMed

Tung, C J; Wang, H C; Lo, S H; Wu, J M; Wang, C J

2004-01-01

In vivo dosimetry was implemented for treatments of head and neck cancers in the large fields. Diode and thermoluminescence dosemeter (TLD) measurements were carried out for the linear accelerators of 6 MV photon beams. ESTRO in vivo dosimetry protocols were followed in the determination of midline doses from measurements of entrance and exit doses. Of the fields monitored by diodes, the maximum absolute deviation of measured midline doses from planned target doses was 8%, with the mean value and the standard deviation of -1.0 and 2.7%. If planned target doses were calculated using radiological water equivalent thicknesses rather than patient geometric thicknesses, the maximum absolute deviation dropped to 4%, with the mean and the standard deviation of 0.7 and 1.8%. For in vivo dosimetry monitored by TLDs, the shift in mean dose remained small but the statistical precision became poor.

Ultratrace determination of arsenic in water samples by electrothermal atomic absorption spectrometry after pre-concentration with Mg-Al-Fe ternary layered double hydroxide nano-sorbent.

PubMed

Abdolmohammad-Zadeh, Hossein; Jouyban, Abolghasem; Amini, Roghayeh

2013-11-15

A selective solid phase extraction method, based on nano-structured Mg-Al-Fe(NO3(-)) ternary layered double hydroxide as a sorbent, is developed for the pre-concentration of ultra-trace levels of arsenic (As) prior to determination by electrothermal atomic absorption spectrometry. It is found that both As(III) and As(V) could be quantitatively retained on the sorbent within a wide pH range of 4-12. Accordingly, the presented method is applied to determination of total inorganic As in aqueous solutions. Maximum analytical signal of As is achieved when the pyrolysis and atomization temperatures are close to 900 °C and 2300 °C, respectively. Several variables affecting the extraction efficiency including pH, sample flow rate, amount of nano-sorbent, elution conditions and sample volume are optimized. Under the optimized conditions, the limit of detection (3Sb/m) and the relative standard deviation are 4.6 pg mL(-1) and 3.9%, respectively. The calibration graph is linear in the range of 15.0-650 pg mL(-1) with a correlation coefficient of 0.9979, sorption capacity and pre-concentration factor are 8.68 mg g(-1) and 300, respectively. The developed method is validated by the analysis of a standard reference material (SRM 1643e) and is successfully applied to the determination of ultra-trace amounts of As in different water samples. Copyright © 2013 Elsevier B.V. All rights reserved.

Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry

PubMed Central

Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

2016-01-01

Small fields smaller than 4×4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model‐based algorithms, X‐ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS‐Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth‐of‐dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth‐dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1×1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1×1 cm2 field showed maximum deviation, except in 6 MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower‐density materials compared to high‐density materials. PACS numbers: 87.53.Bn, 87.53.kn, 87.56.bd, 87.55.Kd, 87.56.jf PMID:26894345

On-line determination of transient stability status using multilayer perceptron neural network

NASA Astrophysics Data System (ADS)

Frimpong, Emmanuel Asuming; Okyere, Philip Yaw; Asumadu, Johnson

2018-01-01

A scheme to predict transient stability status following a disturbance is presented. The scheme is activated upon the tripping of a line or bus and operates as follows: Two samples of frequency deviation values at all generator buses are obtained. At each generator bus, the maximum frequency deviation within the two samples is extracted. A vector is then constructed from the extracted maximum frequency deviations. The Euclidean norm of the constructed vector is calculated and then fed as input to a trained multilayer perceptron neural network which predicts the stability status of the system. The scheme was tested using data generated from the New England test system. The scheme successfully predicted the stability status of all two hundred and five disturbance test cases.

Magnetic stirrer induced dispersive ionic-liquid microextraction for the determination of vanadium in water and food samples prior to graphite furnace atomic absorption spectrometry.

PubMed

Naeemullah; Kazi, Tasneem Gul; Tuzen, Mustafa

2015-04-01

A new dispersive liquid-liquid microextraction, magnetic stirrer induced dispersive ionic-liquid microextraction (MS-IL-DLLME) was developed to quantify the trace level of vanadium in real water and food samples by graphite furnace atomic absorption spectrometry (GFAAS). In this extraction method magnetic stirrer was applied to obtained a dispersive medium of 1-butyl-3-methylimidazolium hexafluorophosphate [C4MIM][PF6] in aqueous solution of (real water samples and digested food samples) to increase phase transfer ratio, which significantly enhance the recovery of vanadium - 4-(2-pyridylazo) resorcinol (PAR) chelate. Variables having vital role on desired microextraction methods were optimised to obtain the maximum recovery of study analyte. Under the optimised experimental variables, enhancement factor (EF) and limit of detection (LOD) were achieved to be 125 and 18 ng L(-1), respectively. Validity and accuracy of the desired method was checked by analysis of certified reference materials (SLRS-4 Riverine water and NIST SRM 1515 Apple leaves). The relative standard deviation (RSD) for 10 replicate determinations at 0.5 μg L(-1) of vanadium level was found to be <5.0%. This method was successfully applied to real water and acid digested food samples. Copyright © 2014 Elsevier Ltd. All rights reserved.

Thermal management optimization of an air-cooled Li-ion battery module using pin-fin heat sinks for hybrid electric vehicles

NASA Astrophysics Data System (ADS)

Mohammadian, Shahabeddin K.; Zhang, Yuwen

2015-01-01

Three dimensional transient thermal analysis of an air-cooled module that contains prismatic Li-ion cells next to a special kind of aluminum pin fin heat sink whose heights of pin fins increase linearly through the width of the channel in air flow direction was studied for thermal management of Lithium-ion battery pack. The effects of pin fins arrangements, discharge rates, inlet air flow velocities, and inlet air temperatures on the battery were investigated. The results showed that despite of heat sinks with uniform pin fin heights that increase the standard deviation of the temperature field, using this kind of pin fin heat sink compare to the heat sink without pin fins not only decreases the bulk temperature inside the battery, but also decreases the standard deviation of the temperature field inside the battery as well. Increasing the inlet air temperature leads to decreasing the standard deviation of the temperature field while increases the maximum temperature of the battery. Furthermore, increasing the inlet air velocity first increases the standard deviation of the temperature field till reaches to the maximum point, and after that decreases. Also, increasing the inlet air velocity leads to decrease in the maximum temperature of the battery.

[Study of emission spectra of N atom generated in multi-needle-to-plate corona discharge].

PubMed

Ge, Hui; Yu, Ran; Zhang, Lu; Mi, Dong; Zhu, Yi-Min

2012-06-01

The emission spectra of nitrogen (N) atom produced by multi-needle-to-plate negative corona discharge in air were detected successfully at one atmosphere, and the excited transition spectral line at 674.5 nm with maximum value of relative intensity was selected to investigate the influences of air and electrical parameters on N atom relative density. The results indicate that N atom relative density in ionization region increases with the increase in power; decreases with increasing discharge gap and relative humidity; and with the increase in N2 content, the relative density of N active atom firstly increases and then decreases. Under present experimental conditions, the maximum value of N atom relative density appears at the axial distance from needle point r = 1 mm.

A Modified Differential Coherent Bit Synchronization Algorithm for BeiDou Weak Signals with Large Frequency Deviation.

PubMed

Han, Zhifeng; Liu, Jianye; Li, Rongbing; Zeng, Qinghua; Wang, Yi

2017-07-04

BeiDou system navigation messages are modulated with a secondary NH (Neumann-Hoffman) code of 1 kbps, where frequent bit transitions limit the coherent integration time to 1 millisecond. Therefore, a bit synchronization algorithm is necessary to obtain bit edges and NH code phases. In order to realize bit synchronization for BeiDou weak signals with large frequency deviation, a bit synchronization algorithm based on differential coherent and maximum likelihood is proposed. Firstly, a differential coherent approach is used to remove the effect of frequency deviation, and the differential delay time is set to be a multiple of bit cycle to remove the influence of NH code. Secondly, the maximum likelihood function detection is used to improve the detection probability of weak signals. Finally, Monte Carlo simulations are conducted to analyze the detection performance of the proposed algorithm compared with a traditional algorithm under the CN0s of 20~40 dB-Hz and different frequency deviations. The results show that the proposed algorithm outperforms the traditional method with a frequency deviation of 50 Hz. This algorithm can remove the effect of BeiDou NH code effectively and weaken the influence of frequency deviation. To confirm the feasibility of the proposed algorithm, real data tests are conducted. The proposed algorithm is suitable for BeiDou weak signal bit synchronization with large frequency deviation.

In-Process Atomic-Force Microscopy (AFM) Based Inspection

PubMed Central

Mekid, Samir

2017-01-01

A new in-process atomic-force microscopy (AFM) based inspection is presented for nanolithography to compensate for any deviation such as instantaneous degradation of the lithography probe tip. Traditional method used the AFM probes for lithography work and retract to inspect the obtained feature but this practice degrades the probe tip shape and hence, affects the measurement quality. This paper suggests a second dedicated lithography probe that is positioned back-to-back to the AFM probe under two synchronized controllers to correct any deviation in the process compared to specifications. This method shows that the quality improvement of the nanomachining, in progress probe tip wear, and better understanding of nanomachining. The system is hosted in a recently developed nanomanipulator for educational and research purposes. PMID:28561747

Photoionization cross sections for atomic chlorine using an open-shell random phase approximation

NASA Technical Reports Server (NTRS)

Starace, A. F.; Armstrong, L., Jr.

1975-01-01

The use of the Random Phase Approximation with Exchange (RPAE) for calculating partial and total photoionization cross sections and photoelectron angular distributions for open shell atoms is examined for atomic chlorine. Whereas the RPAE corrections in argon (Z=18) are large, it is found that those in chlorine (Z=17) are much smaller due to geometric factors. Hartree-Fock calculations with and without core relaxation are also presented. Sizable deviations from the close coupling results of Conneely are also found.

Sub-grain induced crack deviation in multi-crystalline silicon

NASA Astrophysics Data System (ADS)

Zhao, Lv; Nelias, Daniel; Bardel, Didier; Wang, Meng; Marie, Benoit

2017-06-01

The fracture process in crystalline silicon is dictated by energy dissipation. Here, we show that sub-grains can deviate the crack path from the most energetically favorable ( 111) plane. Albeit a small misorientation across the sub-grain boundary is identified, upon entering into the sub-grain region, the crack either slightly deviates from the ideal ( 111) plane or directly chooses the secondly most favorable ( 110) one. We propose that the deviation is related to the dislocation core in the ( 111) crystal plane, which leads to a discontinuous atom debonding process and consequently a pronounced lattice trapping. In this circumstance, localized crystal defects prevail in the fracture process of silicon, while energetical criterion fails to interpret the crack path.

Spectroscopic wear detector

NASA Technical Reports Server (NTRS)

Madzsar, George C. (Inventor)

1993-01-01

The elemental composition of a material exposed to hot gases and subjected to wear is determined. Atoms of an elemental species not appearing in this material are implanted in a surface at a depth based on the maximum allowable wear. The exhaust gases are spectroscopically monitored to determine the exposure of these atoms when the maximum allowable wear is reached.

SU-E-T-607: Performance Quantification of the Nine Detectors Used for Dosimetry Measurements in Advanced Radiation Therapy Treatments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Markovic, M; Stathakis, S; Jurkovic, I

2015-06-15

Purpose: The purpose of this study was to quantify performance of the nine detectors used for dosimetry measurements in advanced radiation therapy treatments. Methods: The 6 MV beam was utilized for measurements of the field sizes with the lack of lateral charge particle equilibrium. For dose fidelity aspect, energy dependence was studied by measuring PDD and profiles at different depths. The volume effect and its influence on the measured dose profiles have been observed by measuring detector’s response function. Output factor measurements with respect to change in energy spectrum have been performed and collected data has been analyzed. The linearitymore » of the measurements with the dose delivered has been evaluated and relevant comparisons were done. Results: The measured values of the output factors with respect to change in energy spectrum indicated presence of the energy dependence. The detectors with active volume size ≤ 0.3 mm3 maximum deviation from the mean is 5.6% for the field size 0.5 x 0.5 cm2 while detectors with active volume size > 0.3 mm3 have maximum deviation from the mean 7.1%. Linearity with dose at highest dose rate examined for diode detectors showed maximum deviation of 4% while ion chambers showed maximum deviation of 2.2%. Dose profiles showed energy dependence at shallow depths (surface to dmax) influenced by low energy particles with 12 % maximum deviation from the mean for 5 mm2 field size. In relation to Monte Carlo calculation, the detector’s response function σ values were between (0.42±0.25) mm and (1.2±0.25) mm. Conclusion: All the detectors are appropriate for the dosimetry measurements in advanced radiation therapy treatments. The choice of the detectors has to be determined by the application and the scope of the measurements in respect to energy dependence and ability to accurately resolve dose profiles as well as to it’s intrinsic characteristics.« less

Dynamics-Enabled Nanoelectromechanical Systems (NEMS) Oscillators

DTIC Science & Technology

2014-06-01

it becomes strongly nonlinear, and thus constitutes an archetypal candidate for nonlinear engineering • its fundamental resonant frequency...width of spectral peaks of atomic force microscopy (AFM) resonators as they are brought close to a surface. 39 Approved for public release...alternating current AD Allan Deviation AFM atomic force microscopy AFRL Air Force Research Laboratory AlN aluminum nitride APN Anomalous Phase

Two-point method uncertainty during control and measurement of cylindrical element diameters

NASA Astrophysics Data System (ADS)

Glukhov, V. I.; Shalay, V. V.; Radev, H.

2018-04-01

The topic of the article is devoted to the urgent problem of the reliability of technical products geometric specifications measurements. The purpose of the article is to improve the quality of parts linear sizes control by the two-point measurement method. The article task is to investigate methodical extended uncertainties in measuring cylindrical element linear sizes. The investigation method is a geometric modeling of the element surfaces shape and location deviations in a rectangular coordinate system. The studies were carried out for elements of various service use, taking into account their informativeness, corresponding to the kinematic pairs classes in theoretical mechanics and the number of constrained degrees of freedom in the datum element function. Cylindrical elements with informativity of 4, 2, 1 and θ (zero) were investigated. The uncertainties estimation of in two-point measurements was made by comparing the results of of linear dimensions measurements with the functional diameters maximum and minimum of the element material. Methodical uncertainty is formed when cylindrical elements with maximum informativeness have shape deviations of the cut and the curvature types. Methodical uncertainty is formed by measuring the element average size for all types of shape deviations. The two-point measurement method cannot take into account the location deviations of a dimensional element, so its use for elements with informativeness less than the maximum creates unacceptable methodical uncertainties in measurements of the maximum, minimum and medium linear dimensions. Similar methodical uncertainties also exist in the arbitration control of the linear dimensions of the cylindrical elements by limiting two-point gauges.

Crystallized and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates

PubMed Central

Liu, Chao-Fei; Fan, Heng; Gou, Shih-Chuan; Liu, Wu-Ming

2014-01-01

Vortex is a topological defect with a quantized winding number of the phase in superfluids and superconductors. Here, we investigate the crystallized (triangular, square, honeycomb) and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates (BECs) by using the damped projected Gross-Pitaevskii equation. The amorphous vortices are the result of the considerable deviation induced by the interaction of atomic-molecular vortices. By changing the atom-molecule interaction from attractive to repulsive, the configuration of vortices can change from an overlapped atomic-molecular vortices to carbon-dioxide-type ones, then to atomic vortices with interstitial molecular vortices, and finally into independent separated ones. The Raman detuning can tune the ratio of the atomic vortex to the molecular vortex. We provide a phase diagram of vortices in rotating atomic-molecular BECs as a function of Raman detuning and the strength of atom-molecule interaction. PMID:24573303

Prediction of Protein Modification Sites of Pyrrolidone Carboxylic Acid Using mRMR Feature Selection and Analysis

PubMed Central

Zheng, Lu-Lu; Niu, Shen; Hao, Pei; Feng, KaiYan; Cai, Yu-Dong; Li, Yixue

2011-01-01

Pyrrolidone carboxylic acid (PCA) is formed during a common post-translational modification (PTM) of extracellular and multi-pass membrane proteins. In this study, we developed a new predictor to predict the modification sites of PCA based on maximum relevance minimum redundancy (mRMR) and incremental feature selection (IFS). We incorporated 727 features that belonged to 7 kinds of protein properties to predict the modification sites, including sequence conservation, residual disorder, amino acid factor, secondary structure and solvent accessibility, gain/loss of amino acid during evolution, propensity of amino acid to be conserved at protein-protein interface and protein surface, and deviation of side chain carbon atom number. Among these 727 features, 244 features were selected by mRMR and IFS as the optimized features for the prediction, with which the prediction model achieved a maximum of MCC of 0.7812. Feature analysis showed that all feature types contributed to the modification process. Further site-specific feature analysis showed that the features derived from PCA's surrounding sites contributed more to the determination of PCA sites than other sites. The detailed feature analysis in this paper might provide important clues for understanding the mechanism of the PCA formation and guide relevant experimental validations. PMID:22174779

Atomic Chain Electronics

NASA Technical Reports Server (NTRS)

Yamada, Toshishige; Saini, Subhash (Technical Monitor)

1998-01-01

Adatom chains, precise structures artificially created on an atomically regulated surface, are the smallest possible candidates for future nanoelectronics. Since all the devices are created by combining adatom chains precisely prepared with atomic precision, device characteristics are predictable, and free from deviations due to accidental structural defects. In this atomic dimension, however, an analogy to the current semiconductor devices may not work. For example, Si structures are not always semiconducting. Adatom states do not always localize at the substrate surface when adatoms form chemical bonds to the substrate atoms. Transport properties are often determined for the entire system of the chain and electrodes, and not for chains only. These fundamental issues are discussed, which will be useful for future device considerations.

Equations for calculating the properties of dissociated steam

NASA Astrophysics Data System (ADS)

Aminov, R. Z.; Gudym, A. A.

2017-08-01

The equations of state for dissociated steam have been developed in the temperature and pressure ranges of 1250-2300 K and 0.01-10.00 MPa for calculating thermodynamic processes in thermal power units operating on high-temperature steam. These equations are based on the property tables for dissociated steam derived at a reference temperature of 0 K. It is assumed that the initial substance is steam, the dissociation of which—in accordance with the most likely chemical reactions—results in formation of molecules of hydrogen, oxygen, steam, hydroxyl, and atoms of oxygen and hydrogen. Differential thermodynamic correlations, considering a change in the chemical potential and the composition of the mixture, during the steam dissociation are used. A reference temperature of 0.01°C used in the calculation of parameters of nondissociated steam has been adopted to predict processes in thermal power units without matching the reference temperatures and to account for transformation of dissociated steam into its usual form for which there is the international system of equations with the water triple point of 0.01°C taken as the reference. In the investigated region, the deviation of dissociated steam properties from those of nondissociated steam, which increases with decreasing the pressure or increasing the temperature, was determined. For a pressure of 0.02 MPa and a temperature of 2200 K, these deviations are 512 kJ/kg for the enthalpy, 0.2574 kJ/(kg K) for the entropy, and 3.431 kJ/(kg K) for the heat capacity at constant pressure. The maximum deviation of the dissociated steam properties calculated by the developed equations from the handbook values that these equations are based on does not exceed 0.03-0.05%.

Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystallography and density functional theory

NASA Astrophysics Data System (ADS)

Taylor, Decarlos E.; Sausa, Rosario C.

2018-06-01

The determination of crystal structures plays an important role for model testing and validation, and understanding intra and intermolecular interactions that influence crystal packing. Here, we report the molecular structure of two recently synthesized energetic molecules, 3,3-bis-isoxazole-5,5‧-bis-methylene dinitrate (C8H6N4O8, BIDN) and bis-isoxazole tetramethylene tetranitrate (C10H8N6O14, BITN) determined by single crystal x-ray diffraction and solid state density functional theory (DFT). BIDN is composed of two planar alkyl nitrate groups (r.m.s deviation = 0.0004 (1) Å) bonded to two planar azole rings (r.m.s deviation = 0.001 (1) Å, whereas BITN is composed of four planar alkyl nitrate groups (average r.m.s deviation = 0.002 (1) Å) bonded to two planar azole rings (average r.m.s deviation = 0.002 (1) Å). The theoretical calculations predict very well the planarity of both the alkyl nitrate groups and rings for both compounds. Furthermore, they predict well the bond lengths and angles of both molecules with mean deviation values of 0.018 Å (BIDN) and 0.017 Å (BITN) and 0.481° (BIDN) and 0.747° (BITN). Overall, the DFT determined torsion angles agree well with those determined experimentally for both BIDN (average deviation = 1.139°) and BITN (average deviation = 0.604°). The theoretical cell constant values are in excellent agreement with those determined experimentally for both molecules, with the BIDN a cell value and β angle showing the largest deviation, 2.1% and -1.3%, respectively. Contacts between the atoms N and H dominate the intermolecular interactions of BIDN, whereas contacts involving the atoms O and H dominate the BITN intermolecular interactions. Electrostatic potential calculations at the B3LYP/6-31G* level reveal BIDN exhibits a lower sensitivity to impact compared to BITN.

HU deviation in lung and bone tissues: Characterization and a corrective strategy.

PubMed

Ai, Hua A; Meier, Joseph G; Wendt, Richard E

2018-05-01

In the era of precision medicine, quantitative applications of x-ray Computed Tomography (CT) are on the rise. These require accurate measurement of the CT number, also known as the Hounsfield Unit. In this study, we evaluated the effect of patient attenuation-induced beam hardening of the x-ray spectrum on the accuracy of the HU values and a strategy to correct for the resulting deviations in the measured HU values. A CIRS electron density phantom was scanned on a Siemens Biograph mCT Flow CT scanner and a GE Discovery 710 CT scanner using standard techniques that are employed in the clinic to assess the HU deviation caused by beam hardening in different tissue types. In addition, an anthropomorphic ATOM adult male upper torso phantom was scanned on the GE Discovery 710 scanner. Various amounts of Superflab bolus material were wrapped around the phantoms to simulate different patient sizes. The mean HU values that were measured in the phantoms were evaluated as a function of the water-equivalent area (A w ), a parameter that is described in the report of AAPM Task Group 220. A strategy by which to correct the HU values was developed and tested. The variation in the HU values in the anthropomorphic ATOM phantom under different simulated body sizes, both before and after correction, were compared, with a focus on the lung and bone tissues. Significant HU deviations that depended on the simulated patient size were observed. A positive correlation between HU and A w was observed for tissue types that have an HU of less than zero, while a negative correlation was observed for tissue types with HU values that are greater than zero. The magnitude of the difference increases as the underlying attenuation property deviates further away from that of water. In the electron density phantom study, the maximum observed HU differences between the measured and reference values in the cortical bone and lung materials were 426 and 94 HU, respectively. In the anthropomorphic phantom study, the HU difference was as much as -136.7 ± 8.2 HU (or -7.6% ± 0.5% of the attenuation coefficient, AC) in the spine region, and up to 37.6 ± 1.6 HU (or 17.3% ± 0.8% of AC) in the lung region between scenarios that simulated normal and obese patients. Our HU correction method reduced the HU deviations to 8.5 ± 9.1 HU (or 0.5% ± 0.5%) for bone and to -6.4 ± 1.7 HU (or -3.0% ± 0.8%) for lung. The HU differences in the soft tissue materials before and after the correction were insignificant. Visual improvement of the tissue contrast was also achieved in the data of the simulated obese patient. The effect of a patient's size on the HU values of lung and bone tissues can be significant. The accuracy of those HU values was substantially improved by the correction method that was developed for and employed in this study. © 2018 American Association of Physicists in Medicine.

Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si

DOE PAGES

Holmstrom, Eero; Haberl, Bianca; Pakarinen, Olli H.; ...

2016-02-20

Variability in the short-to-intermediate range order of pure amorphous silicon prepared by different experimental and computational techniques is probed by measuring mass density, atomic coordination, bond-angle deviation, and dihedral angle deviation. It is found that there is significant variability in order parameters at these length scales in this archetypal covalently bonded, monoatomic system. This diversity strongly reflects preparation technique and thermal history in both experimental and simulated systems. Experiment and simulation do not fully quantitatively agree, partly due to differences in the way parameters are accessed. However, qualitative agreement in the trends is identified. Relaxed forms of amorphous silicon closelymore » resemble continuous random networks generated by a hybrid method of bond-switching Monte Carlo and molecular dynamics simulation. As-prepared ion implanted amorphous silicon can be adequately modeled using a structure generated from amorphization via ion bombardement using energetic recoils. Preparation methods which narrowly avoid crystallization such as experimental pressure-induced amorphization or simulated melt-quenching result in inhomogeneous structures that contain regions with significant variations in atomic ordering. Ad hoc simulated structures containing small (1 nm) diamond cubic crystal inclusions were found to possess relatively high bond-angle deviations and low dihedral angle deviations, a trend that could not be reconciled with any experimental material.« less

The study of the special features of winter stratospheric warming manifestations over Tomsk according to the lidar temperature measurements

NASA Astrophysics Data System (ADS)

Marichev, V. N.; Samokhvalov, I. V.

2014-11-01

In the article the lidar observations of the winter stratosphere warming manifestations of (SW) 2011-13 over Tomsk are considered. In 2010/11 the winter warming took place in January with insignificant positive temperature deviations from the mean monthly values in its first decade and then two maxima on the 14th and 15th of January at the altitude of 30-40 km with a deviation to 45K. In 2011/12 the beginning of the SW was recorded from lidar measurements on December 26 and lasted for two decades of January. The maximum development of SW was at the end of December 2011 - the first decade of January. The biggest temperature deviations were at the 40-60K level in the height interval of 35-45 km. In 2012/13 the SW began on December 25. The phase of its maximum development fell on the 1-4th of January when the stratopause altitude dropped on 30 km and the maximum temperature deviation from the model at this level reached 70K. In contrast to the first two warming (minor), the last was referred to the major type wherein air mass circulation change happened in the upper stratosphere over Tomsk ((http://www.geo.fu-berlin.de/en/met/ag/strat/index.html).).

On-site monitoring of atomic density number for an all-optical atomic magnetometer based on atomic spin exchange relaxation.

PubMed

Zhang, Hong; Zou, Sheng; Chen, Xiyuan; Ding, Ming; Shan, Guangcun; Hu, Zhaohui; Quan, Wei

2016-07-25

We present a method for monitoring the atomic density number on site based on atomic spin exchange relaxation. When the spin polarization P ≪ 1, the atomic density numbers could be estimated by measuring magnetic resonance linewidth in an applied DC magnetic field by using an all-optical atomic magnetometer. The density measurement results showed that the experimental results the theoretical predictions had a good consistency in the investigated temperature range from 413 K to 463 K, while, the experimental results were approximately 1.5 ∼ 2 times less than the theoretical predictions estimated from the saturated vapor pressure curve. These deviations were mainly induced by the radiative heat transfer efficiency, which inevitably leaded to a lower temperature in cell than the setting temperature.

Simple method for determination of selenium in biological materials by flameless atomic-absorption spectrometry using a carbon-tube atomizer.

PubMed

Ishizaki, M

1978-03-01

A method for determination of selenium in biological materials by flameless atomic-absorption spectrometry using a carbon-tube atomizer is described. The sample is burned by an oxygen-flask combustion procedure, the resulting solution is treated with a cation-exchange resin to eliminate interfering cations, the selenium is extracted with dithizone in carbon tetrachloride and the resulting selenium dithizonate is combined with nickel nitrate in the carbon tube to enhance the sensitivity for selenium and avoid volatilization losses. The method measures selenium concentrations as low as 0.01 mug/g with a relative standard deviation of 8%.

AtomicJ: An open source software for analysis of force curves

NASA Astrophysics Data System (ADS)

Hermanowicz, Paweł; Sarna, Michał; Burda, Kvetoslava; Gabryś, Halina

2014-06-01

We present an open source Java application for analysis of force curves and images recorded with the Atomic Force Microscope. AtomicJ supports a wide range of contact mechanics models and implements procedures that reduce the influence of deviations from the contact model. It generates maps of mechanical properties, including maps of Young's modulus, adhesion force, and sample height. It can also calculate stacks, which reveal how sample's response to deformation changes with indentation depth. AtomicJ analyzes force curves concurrently on multiple threads, which allows for high speed of analysis. It runs on all popular operating systems, including Windows, Linux, and Macintosh.

Crystal structure of 5,15-bis-(4-methyl-phen-yl)-10,20-bis-(4-nitro-phen-yl)porphyrin nitro-benzene disolvate.

PubMed

Baptayev, Bakhytzhan; Adilov, Salimgerey

2018-01-01

The whole mol-ecule of the title porphyrin, C 46 H 32 N 6 O 4 ·2C 6 H 5 NO 2 , which crystallized as a nitro-benzene disolvate, is generated by inversion symmetry. The porphyrin macrocycle is almost planar, the maximum deviation from the mean plane of the non-hydrogen atoms is 0.097 (2) Å. The aryl rings at the meso positions are inclined to this mean plane by 74.84 (6)° for the nitro-phenyl rings and 73.37 (7)° for the tolyl rings. In the crystal, the porphyrin mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains along [100]. The solvent mol-ecules are also linked by C-H⋯O hydrogen bonds, forming chains along [100]. Inter-digitation of the p -tolyl groups along the c axis creates rectangular channels in which the solvent mol-ecules are located.

The time variation of atomic oxygen emission around Io during a volcanic event observed with Hisaki/EXCEED

NASA Astrophysics Data System (ADS)

Koga, Ryoichi; Tsuchiya, Fuminori; Kagitani, Masato; Sakanoi, Takeshi; Yoneda, Mizuki; Yoshioka, Kazuo; Kimura, Tomoki; Murakami, Go; Yamazaki, Atsushi; Yoshikawa, Ichiro; Smith, H. Todd

2018-01-01

Io has an atmosphere produced by volcanism and sublimation of frosts deposited around active volcanoes. However, the time variation of atomic oxygen escaping Io's atmosphere is not well known. In this paper, we show a significant increase in atomic oxygen around Io during a volcanic event. Brightening of Io's extended sodium nebula was observed in the spring of 2015. We used the Hisaki satellite to investigate the time variation of atomic oxygen emission around Io during the same period. This investigation reveals that the duration of atomic oxygen brightness increases from a volcanically quiet level to a maximum level during the same approximate time period of 30 days as the observed sodium brightness. On the other hand, the recovery of the atomic oxygen brightness from the maximum to the quiet level (60 days) was longer than that of the sodium nebula decreasing (40 days). Additionally, a dawn-dusk asymmetry of the atomic oxygen emission is observed.

On Atom-Bond Connectivity Index

NASA Astrophysics Data System (ADS)

Zhou, Bo; Xing, Rundan

2011-02-01

The atom-bond connectivity (ABC) index, introduced by Estrada et al. in 1998, displays an excellent correlation with the formation heat of alkanes. We give upper bounds for this graph invariant using the number of vertices, the number of edges, the Randíc connectivity indices, and the first Zagreb index. We determine the unique tree with the maximum ABC index among trees with given numbers of vertices and pendant vertices, and the n-vertex trees with the maximum, and the second, the third, and the fourth maximum ABC indices for n ≥ 6.

Intra-fraction motion of larynx radiotherapy

NASA Astrophysics Data System (ADS)

Durmus, Ismail Faruk; Tas, Bora

2018-02-01

In early stage laryngeal radiotherapy, movement is an important factor. Thyroid cartilage can move from swallowing, breathing, sound and reflexes. The effects of this motion on the target volume (PTV) during treatment were examined. In our study, the target volume movement during the treatment for this purpose was examined. Thus, setup margins are re-evaluated and patient-based PTV margins are determined. Intrafraction CBCT was scanned in 246 fractions for 14 patients. During the treatment, the amount of deviation which could be lateral, vertical and longitudinal axis was determined. ≤ ± 0.1cm deviation; 237 fractions in the lateral direction, 202 fractions in the longitudinal direction, 185 fractions in the vertical direction. The maximum deviation values were found in the longitudinal direction. Intrafraction guide in laryngeal radiotherapy; we are sure of the correctness of the treatment, the target volume is to adjust the margin and dose more precisely, we control the maximum deviation of the target volume for each fraction. Although the image quality of intrafraction-CBCT scans was lower than the image quality of planning CT, they showed sufficient contrast for this work.

Trilateral interlaboratory with SSL (WLEDi) luminaire

NASA Astrophysics Data System (ADS)

Burini Junior, E. C.; Santos, E. R.; Assaf, L. O.

2018-03-01

The IEE/USP laboratory and two others, all belonging to RBLE (Brazilian Network of Test Laboratories) participated in a trilateral comparison performed from measurement independently of participants interaction. The results from electric and photometric measurements carried out on samples of Solid State Lighting - SSL, Inorganic White Light Emitting Diode (WLEDi) luminaires by three accredited laboratories were considered in order to point out mutual deviations and to verify the confidence in a bilateral comparison. The first analysis revealed a maximum deviation of 4.2 % between the luminous intensity attributed by one laboratory and the arithmetic mean value from three laboratories. The largest standard uncertainty value of 1.9 % was estimated for Total Harmonic Distortion of electric current THDi and the lowest value, 0.4 %, to the luminous flux. The extreme deviation for one parameter results was 7.2 % at maximum luminous intensity and the lowest was 1.7 % for luminous flux.

A polarized atomic-beam target for COSY-Jülich

NASA Astrophysics Data System (ADS)

Eversheim, P. D.; Altmeier, M.; Felden, O.; Glende, M.; Walker, M.; Hiemer, A.; Gebel, R.

1998-01-01

An atomic-beam target (ABT) for the EDDA experiment has been built in Bonn and was tested for the very first time at the cooler synchrotron COSY. The ABT differs from the polarized colliding-beams ion source for COSY in the DC-operation of the dissociator and the use of permanent 6-pole magnets. At present the beam optics of the ABT is set-up for maximum density in the interaction zone, but for target-cell operation it can be modified to give maximum intensity. The modular concept of this atomic ground-state target allows to provide all vector- (and tensor) polarizations for protons and deuterons, respectively. Up to now the polarization of the atomic-beam could be verified by the EDDA experiment to be ≳80% with a density in the interaction zone of ≳1011atoms/cm2.

Descriptive Statistics and Cluster Analysis for Extreme Rainfall in Java Island

NASA Astrophysics Data System (ADS)

E Komalasari, K.; Pawitan, H.; Faqih, A.

2017-03-01

This study aims to describe regional pattern of extreme rainfall based on maximum daily rainfall for period 1983 to 2012 in Java Island. Descriptive statistics analysis was performed to obtain centralization, variation and distribution of maximum precipitation data. Mean and median are utilized to measure central tendency data while Inter Quartile Range (IQR) and standard deviation are utilized to measure variation of data. In addition, skewness and kurtosis used to obtain shape the distribution of rainfall data. Cluster analysis using squared euclidean distance and ward method is applied to perform regional grouping. Result of this study show that mean (average) of maximum daily rainfall in Java Region during period 1983-2012 is around 80-181mm with median between 75-160mm and standard deviation between 17 to 82. Cluster analysis produces four clusters and show that western area of Java tent to have a higher annual maxima of daily rainfall than northern area, and have more variety of annual maximum value.

Mid-latitude empirical model of the height distribution of atomic oxygen in the MLT region for different solar and geophysical conditions

NASA Astrophysics Data System (ADS)

Semenov, A.; Shefov, N.; Fadel, Kh.

The model of altitude distributions of atomic oxygen in the region of the mesopause and lower thermosphere (MLT) is constructed on the basis of empirical models of variations of the intensities, temperatures and altitudes of maximum of the layers of the emissions of atomic oxygen at 557.7 nm, hydroxyl and Atmospheric system of molecular oxygen. An altitude concentration distribution of neutral components is determined on the basis of systematization of the long-term data of temperature of the middle atmosphere from rocket, nightglow and ionospheric measurements at heights of 30-110 km in middle latitudes. They include dependence on a season, solar activity and a long-term trend. Examples of results of calculation for different months of year for conditions of the lower and higher solar activity are presented. With increasing of solar activity, the height of a layer of a maximum of atomic oxygen becomes lower, and the thickness of the layer increases. There is a high correlation between characteristics of a layer of atomic oxygen and a maximum of temperature at heights of the mesopause and lower thermosphere. This work is supported by grant of ISTC No. 2274.

Maximum-valence radii of transition metals

PubMed Central

Pauling, Linus

1975-01-01

In many of their compounds the transition metals have covalence 9, forming nine bonds with use of nine hybrid spd bond orbitals. A set of maximum-valence single-bond radii is formulated for use in these compounds. These radii are in reasonably good agreement with observed bond lengths. Quadruple bonds between two transition metal atoms are about 50 pm (iron-group atoms) or 55 pm (palladium and platinum-group atoms) shorter than single bonds. This amount of shortening corresponds to four bent single bonds with the best set of bond angles, 79.24° and 128.8°. PMID:16578730

THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures

PubMed Central

Theobald, Douglas L.; Wuttke, Deborah S.

2008-01-01

Summary THESEUS is a command line program for performing maximum likelihood (ML) superpositions and analysis of macromolecular structures. While conventional superpositioning methods use ordinary least-squares (LS) as the optimization criterion, ML superpositions provide substantially improved accuracy by down-weighting variable structural regions and by correcting for correlations among atoms. ML superpositioning is robust and insensitive to the specific atoms included in the analysis, and thus it does not require subjective pruning of selected variable atomic coordinates. Output includes both likelihood-based and frequentist statistics for accurate evaluation of the adequacy of a superposition and for reliable analysis of structural similarities and differences. THESEUS performs principal components analysis for analyzing the complex correlations found among atoms within a structural ensemble. PMID:16777907

Compositional modulated atomic layer stacking and uniaxial magnetocrystalline anisotropy of CoPt alloy sputtered films with close-packed plane orientation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saito, Shin, E-mail: ssaito@ecei.tohoku.ac.jp; Nozawa, Naoki; Hinata, Shintaro

An atomic layer stacking structure in hexagonal close packed (hcp) Co{sub 100−x}Pt{sub x} alloy films with c-plane sheet texture was directly observed by a high-angle annular dark-field imaging scanning transmission electron microscopy. The analysis of sequential and/or compositional atomic layer stacking structure and uniaxial magnetocrystalline anisotropy (K{sub u} = K{sub u1} + K{sub u2}) revealed that (1) integrated intensity of the superlattice diffraction takes the maximum at x = 20 at. % and shows broadening feature against x for the film fabricated under the substrate temperature (T{sub sub}) of 400 °C. (2) Compositional separation structure in atomic layers is formed for the films fabricated under T{sub sub} = 400 °C.more » A sequential alternative stacking of atomic layers with different compositions is hardly formed in the film with x = 50 at. %, whereas easily formed in the film with x = 20 at. %. This peculiar atomic layer stacking structure consists of in-plane-disordered Pt-rich and Pt-poor layers, which is completely different from the so-called atomic site ordered structure. (3) A face centered cubic atomic layer stacking as faults appeared in the host hcp atomic layer stacking exists in accompanies with irregularities for the periodicity of the compositional modulation atomic layers. (4) K{sub u1} takes the maximum of 1.4 × 10{sup 7 }erg/cm{sup 3} at around x = 20 at. %, whereas K{sub u2} takes the maximum of 0.7 × 10{sup 7 }erg/cm{sup 3} at around x = 40 at. %, which results in the maximum of 1.8 × 10{sup 7 }erg/cm{sup 3} of K{sub u} at x = 30 at. % and a shoulder in compositional dependence of K{sub u} in the range of x = 30–60 at. %. Not only compositional separation of atomic layers but also sequential alternative stacking of different compositional layers is quite important to improve essential uniaxial magnetocrystalline anisotropy.« less

Improved Bond Strength of Cyanoacrylate Adhesives Through Nanostructured Chromium Adhesion Layers

NASA Astrophysics Data System (ADS)

Gobble, Kyle; Stark, Amelia; Stagon, Stephen P.

2016-09-01

The performance of many consumer products suffers due to weak and inconsistent bonds formed to low surface energy polymer materials, such as polyolefin-based high-density polyethylene (HDPE), with adhesives, such as cyanoacrylate. In this letter, we present an industrially relevant means of increasing bond shear strength and consistency through vacuum metallization of chromium thin films and nanorods, using HDPE as a prototype material and cyanoacrylate as a prototype adhesive. For the as received HDPE surfaces, unmodified bond shear strength is shown to be only 0.20 MPa with a standard deviation of 14 %. When Cr metallization layers are added onto the HDPE at thicknesses of 50 nm or less, nanorod-structured coatings outperform continuous films and have a maximum bond shear strength of 0.96 MPa with a standard deviation of 7 %. When the metallization layer is greater than 50 nm thick, continuous films demonstrate greater performance than nanorod coatings and have a maximum shear strength of 1.03 MPa with a standard deviation of 6 %. Further, when the combination of surface roughening with P400 grit sandpaper and metallization is used, 100-nm-thick nanorod coatings show a tenfold increase in shear strength over the baseline, reaching a maximum of 2.03 MPa with a standard deviation of only 3 %. The substantial increase in shear strength through metallization, and the combination of roughening with metallization, may have wide-reaching implications in consumer products which utilize low surface energy plastics.

The Design, Fabrication and Characterization of a Transparent Atom Chip

PubMed Central

Chuang, Ho-Chiao; Huang, Chia-Shiuan; Chen, Hung-Pin; Huang, Chi-Sheng; Lin, Yu-Hsin

2014-01-01

This study describes the design and fabrication of transparent atom chips for atomic physics experiments. A fabrication process was developed to define the wire patterns on a transparent glass substrate to create the desired magnetic field for atom trapping experiments. An area on the chip was reserved for the optical access, so that the laser light can penetrate directly through the glass substrate for the laser cooling process. Furthermore, since the thermal conductivity of the glass substrate is poorer than other common materials for atom chip substrate, for example silicon, silicon carbide, aluminum nitride. Thus, heat dissipation copper blocks are designed on the front and back of the glass substrate to improve the electrical current conduction. The testing results showed that a maximum burnout current of 2 A was measured from the wire pattern (with a width of 100 μm and a height of 20 μm) without any heat dissipation design and it can increase to 2.5 A with a heat dissipation design on the front side of the atom chips. Therefore, heat dissipation copper blocks were designed and fabricated on the back of the glass substrate just under the wire patterns which increases the maximum burnout current to 4.5 A. Moreover, a maximum burnout current of 6 A was achieved when the entire backside glass substrate was recessed and a thicker copper block was electroplated, which meets most requirements of atomic physics experiments. PMID:24922456

Use of electrothermal atomic absorption spectrometry for size profiling of gold and silver nanoparticles.

PubMed

Panyabut, Teerawat; Sirirat, Natnicha; Siripinyanond, Atitaya

2018-02-13

Electrothermal atomic absorption spectrometry (ETAAS) was applied to investigate the atomization behaviors of gold nanoparticles (AuNPs) and silver nanoparticles (AgNPs) in order to relate with particle size information. At various atomization temperatures from 1400 °C to 2200 °C, the time-dependent atomic absorption peak profiles of AuNPs and AgNPs with varying sizes from 5 nm to 100 nm were examined. With increasing particle size, the maximum absorbance was observed at the longer time. The time at maximum absorbance was found to linearly increase with increasing particle size, suggesting that ETAAS can be applied to provide the size information of nanoparticles. With the atomization temperature of 1600 °C, the mixtures of nanoparticles containing two particle sizes, i.e., 5 nm tannic stabilized AuNPs with 60, 80, 100 nm citrate stabilized AuNPs, were investigated and bimodal peaks were observed. The particle size dependent atomization behaviors of nanoparticles show potential application of ETAAS for providing size information of nanoparticles. The calibration plot between the time at maximum absorbance and the particle size was applied to estimate the particle size of in-house synthesized AuNPs and AgNPs and the results obtained were in good agreement with those from flow field-flow fractionation (FlFFF) and transmission electron microscopy (TEM) techniques. Furthermore, the linear relationship between the activation energy and the particle size was observed. Copyright © 2017 Elsevier B.V. All rights reserved.

Correlation between Extraocular Muscle Size Measured by Computed Tomography and the Vertical Angle of Deviation in Thyroid Eye Disease

PubMed Central

Lee, Ju-Yeun; Bae, Kunho; Park, Kyung-Ah; Lyu, In Jeong; Oh, Sei Yeul

2016-01-01

The aim of this study was to investigate extraocular muscle (EOM) volume and cross-sectional area using computed tomography (CT), and to determine the relationship between EOM size and the vertical angle of deviation in thyroid eye disease (TED). Twenty-nine TED patients (58 orbits) with vertical strabismus were enrolled in the study. All patients underwent complete ophthalmic examination including prism, alternate cover, and Krimsky tests. Orbital CT scans were also performed on each patient. Digital image analysis was used to quantify superior rectus (SR) and inferior rectus (IR) muscle cross-sectional areas and volumes. Measurements were compared with those of controls. The correlation between muscle size and degree of vertical angle deviation was evaluated. The mean vertical angle of deviation was 26.2 ± 4.1 prism diopters. The TED group had a greater maximum cross-sectional area and EOM volume in the SR and IR than the control group (all p<0.001). Area and volume of the IR were correlated with the angle of deviation, but the SR alone did not show a significant correlation. The maximum cross-sectional area and volume of [Right IR + Left SR − Right SR − Left IR] was strongly correlated with the vertical angle of deviation (P<0.001). Quantitative CT of the orbit with evaluation of the area and volume of EOMs may be helpful in anticipating and monitoring vertical strabismus in TED patients. PMID:26820406

Correlation between Extraocular Muscle Size Measured by Computed Tomography and the Vertical Angle of Deviation in Thyroid Eye Disease.

PubMed

Lee, Ju-Yeun; Bae, Kunho; Park, Kyung-Ah; Lyu, In Jeong; Oh, Sei Yeul

2016-01-01

The aim of this study was to investigate extraocular muscle (EOM) volume and cross-sectional area using computed tomography (CT), and to determine the relationship between EOM size and the vertical angle of deviation in thyroid eye disease (TED). Twenty-nine TED patients (58 orbits) with vertical strabismus were enrolled in the study. All patients underwent complete ophthalmic examination including prism, alternate cover, and Krimsky tests. Orbital CT scans were also performed on each patient. Digital image analysis was used to quantify superior rectus (SR) and inferior rectus (IR) muscle cross-sectional areas and volumes. Measurements were compared with those of controls. The correlation between muscle size and degree of vertical angle deviation was evaluated. The mean vertical angle of deviation was 26.2 ± 4.1 prism diopters. The TED group had a greater maximum cross-sectional area and EOM volume in the SR and IR than the control group (all p<0.001). Area and volume of the IR were correlated with the angle of deviation, but the SR alone did not show a significant correlation. The maximum cross-sectional area and volume of [Right IR + Left SR - Right SR - Left IR] was strongly correlated with the vertical angle of deviation (P<0.001). Quantitative CT of the orbit with evaluation of the area and volume of EOMs may be helpful in anticipating and monitoring vertical strabismus in TED patients.

Determination of arsenic and cadmium in crude oil by direct sampling graphite furnace atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

de Jesus, Alexandre; Zmozinski, Ariane Vanessa; Damin, Isabel Cristina Ferreira; Silva, Márcia Messias; Vale, Maria Goreti Rodrigues

2012-05-01

In this work, a direct sampling graphite furnace atomic absorption spectrometry method has been developed for the determination of arsenic and cadmium in crude oil samples. The samples were weighed directly on the solid sampling platforms and introduced into the graphite tube for analysis. The chemical modifier used for both analytes was a mixture of 0.1% Pd + 0.06% Mg + 0.06% Triton X-100. Pyrolysis and atomization curves were obtained for both analytes using standards and samples. Calibration curves with aqueous standards could be used for both analytes. The limits of detection obtained were 5.1 μg kg- 1 for arsenic and 0.2 μg kg- 1 for cadmium, calculated for the maximum amount of sample that can be analyzed (8 mg and 10 mg) for arsenic and cadmium, respectively. Relative standard deviations lower than 20% were obtained. For validation purposes, a calibration curve was constructed with the SRM 1634c and aqueous standards for arsenic and the results obtained for several crude oil samples were in agreement according to paired t-test. The result obtained for the determination of arsenic in the SRM against aqueous standards was also in agreement with the certificate value. As there is no crude oil or similar reference material available with a certified value for cadmium, a digestion in an open vessel under reflux using a "cold finger" was adopted for validation purposes. The use of paired t-test showed that the results obtained by direct sampling and digestion were in agreement at a 95% confidence level. Recovery tests were carried out with inorganic and organic standards and the results were between 88% and 109%. The proposed method is simple, fast and reliable, being appropriated for routine analysis.

Retrieval of sodium number density profiles in the mesosphere and lower thermosphere from SCIAMACHY limb emission measurements

NASA Astrophysics Data System (ADS)

Langowski, M. P.; von Savigny, C.; Burrows, J. P.; Rozanov, V. V.; Dunker, T.; Hoppe, U.-P.; Sinnhuber, M.; Aikin, A. C.

2015-07-01

An algorithm has been developed for the retrieval of sodium atom (Na) number density on a latitude and altitude grid from SCIAMACHY limb measurements of the Na resonance fluorescence. The results are obtained between 50 and 150 km altitude and the resulting global seasonal variations of Na are analysed. The retrieval approach is adapted from that used for the retrieval of magnesium atom (Mg) and magnesium ion (Mg+) number density profiles recently reported by Langowski et al. (2014). Monthly mean values of Na are presented as a function of altitude and latitude. This data set was retrieved from the 4 years of spectroscopic limb data of the SCIAMACHY mesosphere and lower thermosphere (MLT) measurement mode. The Na layer has a nearly constant altitude of 90-93 km for all latitudes and seasons, and has a full width at half maximum of 5-15 km. Small but substantial seasonal variations in Na are identified for latitudes less than 40°, where the maximum Na number densities are 3000-4000 atoms cm-3. At mid to high latitudes a clear seasonal variation with a winter maximum of up to 6000 atoms cm-3 is observed. The high latitudes, which are only measured in the Summer Hemisphere, have lower number densities with peak densities being approximately 1000 Na atoms cm-3. The full width at half maximum of the peak varies strongly at high latitudes and is 5 km near the polar summer mesopause, while it exceeds 10 km at lower latitudes. In summer the Na atom concentration at high latitudes and at altitudes below 88 km is significantly smaller than that at mid latitudes. The results are compared with other observations and models and there is overall a good agreement with these.

Analytical quality goals derived from the total deviation from patients' homeostatic set points, with a margin for analytical errors.

PubMed

Bolann, B J; Asberg, A

2004-01-01

The deviation of test results from patients' homeostatic set points in steady-state conditions may complicate interpretation of the results and the comparison of results with clinical decision limits. In this study the total deviation from the homeostatic set point is defined as the maximum absolute deviation for 95% of measurements, and we present analytical quality requirements that prevent analytical error from increasing this deviation to more than about 12% above the value caused by biology alone. These quality requirements are: 1) The stable systematic error should be approximately 0, and 2) a systematic error that will be detected by the control program with 90% probability, should not be larger than half the value of the combined analytical and intra-individual standard deviation. As a result, when the most common control rules are used, the analytical standard deviation may be up to 0.15 times the intra-individual standard deviation. Analytical improvements beyond these requirements have little impact on the interpretability of measurement results.

Dopant Distribution in Atomic Layer Deposited ZnO:Al Films Visualized by Transmission Electron Microscopy and Atom Probe Tomography.

PubMed

Wu, Yizhi; Giddings, A Devin; Verheijen, Marcel A; Macco, Bart; Prosa, Ty J; Larson, David J; Roozeboom, Fred; Kessels, Wilhelmus M M

2018-02-27

The maximum conductivity achievable in Al-doped ZnO thin films prepared by atomic layer deposition (ALD) is limited by the low doping efficiency of Al. To better understand the limiting factors for the doping efficiency, the three-dimensional distribution of Al atoms in the ZnO host material matrix has been examined on the atomic scale using a combination of high-resolution transmission electron microscopy (TEM) and atom probe tomography (APT). Although the Al distribution in ZnO films prepared by so-called "ALD supercycles" is often presented as atomically flat δ-doped layers, in reality a broadening of the Al-dopant layers is observed with a full-width-half-maximum of ∼2 nm. In addition, an enrichment of the Al at grain boundaries is observed. The low doping efficiency for local Al densities > ∼1 nm -3 can be ascribed to the Al solubility limit in ZnO and to the suppression of the ionization of Al dopants from adjacent Al donors.

Dopant Distribution in Atomic Layer Deposited ZnO:Al Films Visualized by Transmission Electron Microscopy and Atom Probe Tomography

PubMed Central

2018-01-01

The maximum conductivity achievable in Al-doped ZnO thin films prepared by atomic layer deposition (ALD) is limited by the low doping efficiency of Al. To better understand the limiting factors for the doping efficiency, the three-dimensional distribution of Al atoms in the ZnO host material matrix has been examined on the atomic scale using a combination of high-resolution transmission electron microscopy (TEM) and atom probe tomography (APT). Although the Al distribution in ZnO films prepared by so-called “ALD supercycles” is often presented as atomically flat δ-doped layers, in reality a broadening of the Al-dopant layers is observed with a full-width–half-maximum of ∼2 nm. In addition, an enrichment of the Al at grain boundaries is observed. The low doping efficiency for local Al densities > ∼1 nm–3 can be ascribed to the Al solubility limit in ZnO and to the suppression of the ionization of Al dopants from adjacent Al donors. PMID:29515290

Numerical study of He/CF{sub 3}I pulsed discharge used to produce iodine atom in chemical oxygen-iodine laser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Jiao; Wang Yanhui; Wang Dezhen

2013-04-15

The pulsed discharge for producing iodine atoms from the alkyl and perfluoroalky iodides (CH{sub 3}I, CF{sub 3}I, etc.) is the most efficient method for achieving the pulse operating mode of a chemical oxygen-iodine laser. In this paper, a one-dimensional fluid model is developed to study the characteristics of pulsed discharge in CF{sub 3}I-He mixture. By solving continuity equation, momentum equation, Poisson equation, Boltzmann equation, and an electric circuit equation, the temporal evolution of discharge current density and various discharge products, especially the atomic iodine, are investigated. The dependence of iodine atom density on discharge parameters is also studied. The resultsmore » show that iodine atom density increases with the pulsed width and pulsed voltage amplitude. The mixture ratio of CF{sub 3}I and helium plays a more significant role in iodine atom production. For a constant voltage amplitude, there exists an optimal mixture ratio under which the maximum iodine atom concentration is achieved. The bigger the applied voltage amplitude is, the higher partial pressure of CF{sub 3}I is needed to obtain the maximum iodine atom concentration.« less

Beam deviation method as a diagnostic tool for the plasma focus.

PubMed

Schmidt, H; Rückle, B

1978-04-15

The application of an optical method for density measurements in cylindrical plasmas is described. The angular deviation of a probing light beam sent through a plasma is proportional to the maximum of the density in the plasma column. The deviation does not depend on the plasma dimensions; however, it is influenced to a certain degree by the density profile. The method is successfully applied to the investigation of a dense plasma focus with a time resolution of 2 nsec and a spatial resolution (in axial direction) of 2 mm.

Is Electronegativity a Useful Descriptor for the "Pseudo-Alkali-Metal" NH4?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whiteside, Alexander; Xantheas, Sotiris S.; Gutowski, Maciej S.

2011-11-18

Molecular ions in the form of "pseudo-atoms" are common structural motifs in chemistry, with properties that are transferrable between different compounds. We have determined the electronegativity of the "pseudo-alkali metal" ammonium (NH4) and evaluated its reliability as a descriptor in comparison to the electronegativities of the alkali metals. The computed properties of its binary complexes with astatine and of selected borohydrides confirm the similarity of NH4 to the alkali metal atoms, although the electronegativity of NH4 is relatively large in comparison to its cationic radius. We paid particular attention to the molecular properties of ammonium (angular anisotropy, geometric relaxation, andmore » reactivity), which can cause deviations from the behaviour expected of a conceptual "true alkali metal" with this electronegativity. These deviations allow for the discrimination of effects associated with the polyatomic nature of NH4.« less

Imaging atomic-level random walk of a point defect in graphene

NASA Astrophysics Data System (ADS)

Kotakoski, Jani; Mangler, Clemens; Meyer, Jannik C.

2014-05-01

Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect diffusion is hindered both by the difficulties related to direct imaging of non-periodic structures and by the timescales involved in the diffusion process. Here, instead of imaging thermal diffusion, we stimulate and follow the migration of a divacancy through graphene lattice using a scanning transmission electron microscope operated at 60 kV. The beam-activated process happens on a timescale that allows us to capture a significant part of the structural transformations and trajectory of the defect. The low voltage combined with ultra-high vacuum conditions ensure that the defect remains stable over long image sequences, which allows us for the first time to directly follow the diffusion of a point defect in a crystalline material.

Large Fluctuations for Spatial Diffusion of Cold Atoms

NASA Astrophysics Data System (ADS)

Aghion, Erez; Kessler, David A.; Barkai, Eli

2017-06-01

We use a new approach to study the large fluctuations of a heavy-tailed system, where the standard large-deviations principle does not apply. Large-deviations theory deals with tails of probability distributions and the rare events of random processes, for example, spreading packets of particles. Mathematically, it concerns the exponential falloff of the density of thin-tailed systems. Here we investigate the spatial density Pt(x ) of laser-cooled atoms, where at intermediate length scales the shape is fat tailed. We focus on the rare events beyond this range, which dominate important statistical properties of the system. Through a novel friction mechanism induced by the laser fields, the density is explored with the recently proposed non-normalized infinite-covariant density approach. The small and large fluctuations give rise to a bifractal nature of the spreading packet. We derive general relations which extend our theory to a class of systems with multifractal moments.

8-Fluoro-4-oxo-4H-chromene-3-carbalde­hyde

PubMed Central

Ishikawa, Yoshinobu

2014-01-01

In the title compound, C10H5FO3, the non-H atoms of the 8-fluoro­chromone unit are essentially coplanar (r.m.s. deviation = 0.0259 Å), with a largest deviation from the mean plane of 0.0660 (12) Å for the chromone carbonyl O atom. The formyl group is twisted with respect to the attached ring [C—C—C—O torsion angles = −11.00 (19) and 170.81 (11)°]. In the crystal, mol­ecules are linked via weak C—H⋯O hydrogen bonds along the a axis and [-101], forming corrugated layers parallel to (010). In addition, π–π stacking inter­actions [centroid–centroid distance between the planes of the pyran and benzene rings = 3.519 (2) Å] are observed between these layers. PMID:25161562

Comparisons of laboratory wavelength measurements with theoretical calculations for neon-like through lithium-like argon, sulfur, and silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lepson, J K; Beiersdorfer, P; Behar, E

Atomic structure codes have a difficult time accurately calculating the wavelengths of many-electron ions without the benefit of laboratory measurements. This is especially true for wavelengths of lines in the extreme ultraviolet and soft x-ray regions. We are using the low-energy capability of the Livermore electron beam ion traps to compile a comprehensive catalog of astrophysically relevant emission lines in support of satellite x-ray observations. Our database includes wavelength measurements, relative intensities, and line assignments, and is compared to a full set of calculations using the Hebrew University - Lawrence Livermore Atomic Code (HULLAC). Mean deviation of HULLAC calculations frommore » our measured wavelength values is highest for L-shell transitions of neon-like ions and lowest for lithium-like ions, ranging from a mean deviation of over 0.5 {angstrom} for Si V to 12 m{angstrom} in Ar XVI.« less

Is electronegativity a useful descriptor for the pseudo-alkali metal NH4?

PubMed

Whiteside, Alexander; Xantheas, Sotiris S; Gutowski, Maciej

2011-11-18

Molecular ions in the form of "pseudo-atoms" are common structural motifs in chemistry, with properties that are transferrable between different compounds. We have determined one such property--the electronegativity--for the "pseudo-alkali metal" ammonium (NH(4)), and evaluated its reliability as a descriptor versus the electronegativities of the alkali metals. The computed properties of ammonium's binary complexes with astatine and of selected borohydrides confirm the similarity of NH(4) to the alkali metal atoms, although the electronegativity of NH(4) is relatively large in comparison to its cationic radius. We have paid particular attention to the molecular properties of ammonium (angular anisotropy, geometric relaxation and reactivity), which can cause deviations from the behaviour expected of a conceptual "true alkali metal" with this electronegativity. These deviations allow for the discrimination of effects associated with the molecular nature of NH(4). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nonlinear structure-composition relationships in the Ge 1-ySn y/Si(100) (y<0.15) system

DOE PAGES

Beeler, R.; Roucka, R.; Chizmeshya, A. V. G.; ...

2011-07-26

The compositional dependence of the cubic lattice parameter in Ge 1-ySn y alloys has been revisited. Large 1000-atom supercell ab initio simulations confirm earlier theoretical predictions that indicate a positive quadratic deviation from Vegard's law, albeit with a somewhat smaller bowing coefficient, θ = 0.047 Å, than found from 64-atom cell simulations (θ = 0.063 Å). On the other hand, measurements from an extensive set of alloy samples with compositions y < 0.15 reveal a negative deviation from Vegard's law. The discrepancy with earlier experimental data, which supported the theoretical results, is traced back to an unexpected compositional dependence ofmore » the residual strain after growth on Si substrates. The experimental bowing parameter for the relaxed lattice constant of the alloys is found to be θ = -0.066 Å. Possible reasons for the disagreement between theory and experiment are discussed in detail.« less

Atoms in molecules, an axiomatic approach. I. Maximum transferability

NASA Astrophysics Data System (ADS)

Ayers, Paul W.

2000-12-01

Central to chemistry is the concept of transferability: the idea that atoms and functional groups retain certain characteristic properties in a wide variety of environments. Providing a completely satisfactory mathematical basis for the concept of atoms in molecules, however, has proved difficult. The present article pursues an axiomatic basis for the concept of an atom within a molecule, with particular emphasis devoted to the definition of transferability and the atomic description of Hirshfeld.

The linear sizes tolerances and fits system modernization

NASA Astrophysics Data System (ADS)

Glukhov, V. I.; Grinevich, V. A.; Shalay, V. V.

2018-04-01

The study is carried out on the urgent topic for technical products quality providing in the tolerancing process of the component parts. The aim of the paper is to develop alternatives for improving the system linear sizes tolerances and dimensional fits in the international standard ISO 286-1. The tasks of the work are, firstly, to classify as linear sizes the elements additionally linear coordinating sizes that determine the detail elements location and, secondly, to justify the basic deviation of the tolerance interval for the element's linear size. The geometrical modeling method of real details elements, the analytical and experimental methods are used in the research. It is shown that the linear coordinates are the dimensional basis of the elements linear sizes. To standardize the accuracy of linear coordinating sizes in all accuracy classes, it is sufficient to select in the standardized tolerance system only one tolerance interval with symmetrical deviations: Js for internal dimensional elements (holes) and js for external elements (shafts). The main deviation of this coordinating tolerance is the average zero deviation, which coincides with the nominal value of the coordinating size. Other intervals of the tolerance system are remained for normalizing the accuracy of the elements linear sizes with a fundamental change in the basic deviation of all tolerance intervals is the maximum deviation corresponding to the limit of the element material: EI is the lower tolerance for the of the internal elements (holes) sizes and es is the upper tolerance deviation for the outer elements (shafts) sizes. It is the sizes of the material maximum that are involved in the of the dimensional elements mating of the shafts and holes and determine the fits type.

Use of Atomic Oxygen for Increased Water Contact Angles of Various Polymers for Biomedical Applications

NASA Technical Reports Server (NTRS)

deGroh, Kim; Berger, Lauren; Roberts, Lily

2009-01-01

The purpose of this study was to determine the effect of atomic oxygen (AO) exposure on the hydrophilicity of nine different polymers for biomedical applications. Atomic oxygen treatment can alter the chemistry and morphology of polymer surfaces, which may increase the adhesion and spreading of cells on Petri dishes and enhance implant growth. Therefore, nine different polymers were exposed to atomic oxygen and water-contact angle, or hydrophilicity, was measured after exposure. To determine whether hydrophilicity remains static after initial atomic oxygen exposure, or changes with higher fluence exposures, the contact angles between the polymer and water droplet placed on the polymer s surface were measured versus AO fluence. The polymers were exposed to atomic oxygen in a 100-W, 13.56-MHz radio frequency (RF) plasma asher, and the treatment was found to significantly alter the hydrophilicity of non-fluorinated polymers. Pristine samples were compared with samples that had been exposed to AO at various fluence levels. Minimum and maximum fluences for the ashing trials were set based on the effective AO erosion of a Kapton witness coupon in the asher. The time intervals for ashing were determined by finding the logarithmic values of the minimum and maximum fluences. The difference of these two values was divided by the desired number of intervals (ideally 10). The initial desired fluence was then multiplied by this result (2.37), as was each subsequent desired fluence. The flux in the asher was determined to be approximately 3.0 x 10(exp 15) atoms/sq cm/sec, and each polymer was exposed to a maximum fluence of 5.16 x 10(exp 20) atoms/sq cm.

Ethyl 2-[(carbamothioyl-amino)-imino]-propano-ate.

PubMed

Corrêa, Charlane C; Graúdo, José Eugênio J C; de Oliveira, Luiz Fernando C; de Almeida, Mauro V; Diniz, Renata

2011-08-01

The title compound, C(6)H(11)N(3)O(2)S, consists of a roughly planar mol-ecule (r.m.s deviation from planarity = 0.077 Å for the non-H atoms) and has the S atom in an anti position to the imine N atom. This N atom is the acceptor of a strongly bent inter-nal N-H⋯N hydrogen bond donated by the amino group. In the crystal, mol-ecules are arranged in undulating layers parallel to (010). The mol-ecules are linked via inter-molecular amino-carboxyl N-H⋯O hydrogen bonds, forming chains parallel to [001]. The chains are cross-linked by N(carbazone)-H⋯S and C-H⋯S inter-actions, forming infinite sheets.

Effect of inelastic electron-atom collisions on the Balmer decrement

NASA Technical Reports Server (NTRS)

Adams, W. M.; Petrosian, V.

1974-01-01

Calculation of the Balmer decrement in radiatively ionized hydrogen gas as a function of temperature and density, taking into account the effect of electron-atom collisions. It is found that once the electron density exceeds 10 to the 10th power per cu cm significant deviations from the normal radiative recombination decrement begin to occur. Implications of these results for the physical conditions in the line-emitting region of the Seyfert galaxy NGC 4151 are discussed briefly.

Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins.

PubMed

Pang, Yuan-Ping

2016-09-01

Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B-factors. This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution. Using the third immunoglobulin-binding domain of protein G, bovine pancreatic trypsin inhibitor, ubiquitin, and lysozyme as model systems, the B-factor root mean square deviations (mean ± standard error) of these proteins were 3.1 ± 0.2-9 ± 1 Å 2 for Cα and 7.3 ± 0.9-9.6 ± 0.2 Å 2 for Cγ, when the sampling was done for each of these proteins over 20 distinct, independent, and 50-picosecond high-mass molecular dynamics simulations with AMBER forcefield FF12MC or FF14SB. These results suggest that sampling the atomic positional fluctuations in multiple picosecond high-mass molecular dynamics simulations may be conducive to a priori prediction of crystallographic B-factors of a folded globular protein.

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Interplay effect on a 6-MV flattening-filter-free linear accelerator with high dose rate and fast multi-leaf collimator motion treating breast and lung phantoms.

PubMed

Netherton, Tucker; Li, Yuting; Nitsch, Paige; Shaitelman, Simona; Balter, Peter; Gao, Song; Klopp, Ann; Muruganandham, Manickam; Court, Laurence

2018-06-01

Using a new linear accelerator with high dose rate (800 MU/min), fast MLC motions (5.0 cm/s), fast gantry rotation (15 s/rotation), and 1 cm wide MLCs, we aimed to quantify the effects of complexity, arc number, and fractionation on interplay for breast and lung treatments under target motion. To study lung interplay, eight VMAT plans (1-6 arcs) and four-nine-field sliding-window IMRT plans varying in complexity were created. For the breast plans, four-four-field sliding-window IMRT plans were created. Using the Halcyon 1.0 linear accelerator, each plan was delivered five times each under sinusoidal breathing motion to a phantom with 20 implanted MOSFET detectors; MOSFET dose (cGy), delivery time, and MU/cGy values were recorded. Maximum and mean dose deviations were calculated from MOSFET data. The number of MOSFETs with at least 19 of 20 detectors agreeing with their expected dose within 5% per fraction was calculated across 10 6 iterations to model dose deviation as function of fraction number for all plan variants. To put interplay plans into clinical context, additional IMRT and VMAT plans were created and delivered for the sites of head and neck, prostate, whole brain, breast, pelvis, and lung. Average modulation and interplay effect were compared to those from conventional linear accelerators, as reported from previous studies. The mean beam modulation for plans created for the Halcyon 1.0 linear accelerator was 2.9 MU/cGy (two- to four-field IMRT breast plans), 6.2 MU/cGy (at least five-field IMRT), and 3.6 MU/cGy (four-arc VMAT). To achieve treatment plan objectives, Halcyon 1.0 VMAT plans require more arcs and modulation than VMAT on conventional linear accelerators. Maximum and mean dose deviations increased with increasing plan complexity under tumor motion for breast and lung treatments. Concerning VMAT plans under motion, maximum, and mean dose deviations were higher for one arc than for two arcs regardless of plan complexity. For plan variants with maximum dose deviations greater than 3.7%, dose deviation as a function of fraction number was protracted. For treatments on the Halcyon 1.0 linear accelerator, the convergence of dose deviation with fraction number happened more slowly than reported for conventional linear accelerators. However, if plan complexity is reduced for IMRT and if tumor motion is less than ~10-mm, interplay is greatly reduced. To minimize dose deviations across multiple fractions for dynamic targets, we recommend limiting treatment plan complexity and avoiding one-arc VMAT on the Halcyon 1.0 linear accelerator when interplay is a concern. © 2018 American Association of Physicists in Medicine.

Error Estimates of the Ares I Computed Turbulent Ascent Longitudinal Aerodynamic Analysis

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.; Ghaffari, Farhad

2012-01-01

Numerical predictions of the longitudinal aerodynamic characteristics for the Ares I class of vehicles, along with the associated error estimate derived from an iterative convergence grid refinement, are presented. Computational results are based on an unstructured grid, Reynolds-averaged Navier-Stokes analysis. The validity of the approach to compute the associated error estimates, derived from a base grid to an extrapolated infinite-size grid, was first demonstrated on a sub-scaled wind tunnel model at representative ascent flow conditions for which the experimental data existed. Such analysis at the transonic flow conditions revealed a maximum deviation of about 23% between the computed longitudinal aerodynamic coefficients with the base grid and the measured data across the entire roll angles. This maximum deviation from the wind tunnel data was associated with the computed normal force coefficient at the transonic flow condition and was reduced to approximately 16% based on the infinite-size grid. However, all the computed aerodynamic coefficients with the base grid at the supersonic flow conditions showed a maximum deviation of only about 8% with that level being improved to approximately 5% for the infinite-size grid. The results and the error estimates based on the established procedure are also presented for the flight flow conditions.

Bias and Efficiency in Structural Equation Modeling: Maximum Likelihood versus Robust Methods

ERIC Educational Resources Information Center

Zhong, Xiaoling; Yuan, Ke-Hai

2011-01-01

In the structural equation modeling literature, the normal-distribution-based maximum likelihood (ML) method is most widely used, partly because the resulting estimator is claimed to be asymptotically unbiased and most efficient. However, this may not hold when data deviate from normal distribution. Outlying cases or nonnormally distributed data,…

Magnetism of a relaxed single atom vacancy in graphene

NASA Astrophysics Data System (ADS)

Wu, Yunyi; Hu, Yonghong; Xue, Li; Sun, Tieyu; Wang, Yu

2018-04-01

It has been suggested in literature that defects in graphene (e.g. absorbed atoms and vacancies) may induce magnetizations due to unpaired electrons. The nature of magnetism, i.e. ferromagnetic or anti-ferromagnetic, is dependent on a number of structural factors including locations of magnetic moments and lattice symmetry. In the present work we investigated the influence of a relaxed single atom vacancy in garphnene on magnetization which were obtained under different pinning boundary conditions, aiming to achieve a better understanding of the magnetic behaviors of graphene. Through first principles calculations, we found that major spin polarizations occur on atoms that deviate slightly from their original lattice positions, and pinning boundaries could also affect the relaxed positions of atoms and determine which atom(s) would become the main source(s) of total spin polarizations and magnetic moments. When the pinning boundary condition is free, a special non-magnetic and semi-conductive structure may be obtained, suggesting that magnetization should more readily occur under pinning boundary conditions.

Precision controlled atomic resolution scanning transmission electron microscopy using spiral scan pathways

NASA Astrophysics Data System (ADS)

Sang, Xiahan; Lupini, Andrew R.; Ding, Jilai; Kalinin, Sergei V.; Jesse, Stephen; Unocic, Raymond R.

2017-03-01

Atomic-resolution imaging in an aberration-corrected scanning transmission electron microscope (STEM) can enable direct correlation between atomic structure and materials functionality. The fast and precise control of the STEM probe is, however, challenging because the true beam location deviates from the assigned location depending on the properties of the deflectors. To reduce these deviations, i.e. image distortions, we use spiral scanning paths, allowing precise control of a sub-Å sized electron probe within an aberration-corrected STEM. Although spiral scanning avoids the sudden changes in the beam location (fly-back distortion) present in conventional raster scans, it is not distortion-free. “Archimedean” spirals, with a constant angular frequency within each scan, are used to determine the characteristic response at different frequencies. We then show that such characteristic functions can be used to correct image distortions present in more complicated constant linear velocity spirals, where the frequency varies within each scan. Through the combined application of constant linear velocity scanning and beam path corrections, spiral scan images are shown to exhibit less scan distortion than conventional raster scan images. The methodology presented here will be useful for in situ STEM imaging at higher temporal resolution and for imaging beam sensitive materials.

Precision controlled atomic resolution scanning transmission electron microscopy using spiral scan pathways.

PubMed

Sang, Xiahan; Lupini, Andrew R; Ding, Jilai; Kalinin, Sergei V; Jesse, Stephen; Unocic, Raymond R

2017-03-08

Atomic-resolution imaging in an aberration-corrected scanning transmission electron microscope (STEM) can enable direct correlation between atomic structure and materials functionality. The fast and precise control of the STEM probe is, however, challenging because the true beam location deviates from the assigned location depending on the properties of the deflectors. To reduce these deviations, i.e. image distortions, we use spiral scanning paths, allowing precise control of a sub-Å sized electron probe within an aberration-corrected STEM. Although spiral scanning avoids the sudden changes in the beam location (fly-back distortion) present in conventional raster scans, it is not distortion-free. "Archimedean" spirals, with a constant angular frequency within each scan, are used to determine the characteristic response at different frequencies. We then show that such characteristic functions can be used to correct image distortions present in more complicated constant linear velocity spirals, where the frequency varies within each scan. Through the combined application of constant linear velocity scanning and beam path corrections, spiral scan images are shown to exhibit less scan distortion than conventional raster scan images. The methodology presented here will be useful for in situ STEM imaging at higher temporal resolution and for imaging beam sensitive materials.

Qualitative computer aided evaluation of dental impressions in vivo.

PubMed

Luthardt, Ralph G; Koch, Rainer; Rudolph, Heike; Walter, Michael H

2006-01-01

Clinical investigations dealing with the precision of different impression techniques are rare. Objective of the present study was to develop and evaluate a procedure for the qualitative analysis of the three-dimensional impression precision based on an established in-vitro procedure. The zero hypothesis to be tested was that the precision of impressions does not differ depending on the impression technique used (single-step, monophase and two-step-techniques) and on clinical variables. Digital surface data of patient's teeth prepared for crowns were gathered from standardized manufactured master casts after impressions with three different techniques were taken in a randomized order. Data-sets were analyzed for each patient in comparison with the one-step impression chosen as the reference. The qualitative analysis was limited to data-points within the 99.5%-range. Based on the color-coded representation areas with maximum deviations were determined (preparation margin and the mantle and occlusal surface). To qualitatively analyze the precision of the impression techniques, the hypothesis was tested in linear models for repeated measures factors (p < 0.05). For the positive 99.5% deviations no variables with significant influence were determined in the statistical analysis. In contrast, the impression technique and the position of the preparation margin significantly influenced the negative 99.5% deviations. The influence of clinical parameter on the deviations between impression techniques can be determined reliably using the 99.5 percentile of the deviations. An analysis regarding the areas with maximum deviations showed high clinical relevance. The preparation margin was pointed out as the weak spot of impression taking.

Bubble Dynamics and Resulting Noise from Traveling Bubble Cavitation.

DTIC Science & Technology

1982-04-13

proportional to the gas content. The subjectivity of visual cavitation determination is evidenced by the maximum standard deviation. As mentioned before...bubble radii at the maximum radius position on the model. The point on the model where the bubble will be at its maximum volume was determined by...48 3.7 Recording Bubble Dynamics . • . * . . . . 52 3.8 Measurement of Gas Nuclei in Water 0 • 52 3 TABLE OF CONTENTS (continued) Paqe

Blackbody emission from laser breakdown in high-pressure gases.

PubMed

Bataller, A; Plateau, G R; Kappus, B; Putterman, S

2014-08-15

Laser induced breakdown of pressurized gases is used to generate plasmas under conditions where the atomic density and temperature are similar to those found in sonoluminescing bubbles. Calibrated streak spectroscopy reveals that a blackbody persists well after the exciting femtosecond laser pulse has turned off. Deviation from Saha's equation of state and an accompanying large reduction in ionization potential are observed at unexpectedly low atomic densities-in parallel with sonoluminescence. In laser breakdown, energy input proceeds via excitation of electrons whereas in sonoluminescence it is initiated via the atoms. The similar responses indicate that these systems are revealing the thermodynamics and transport of a strongly coupled plasma.

Blackbody Emission from Laser Breakdown in High-Pressure Gases

NASA Astrophysics Data System (ADS)

Bataller, A.; Plateau, G. R.; Kappus, B.; Putterman, S.

2014-08-01

Laser induced breakdown of pressurized gases is used to generate plasmas under conditions where the atomic density and temperature are similar to those found in sonoluminescing bubbles. Calibrated streak spectroscopy reveals that a blackbody persists well after the exciting femtosecond laser pulse has turned off. Deviation from Saha's equation of state and an accompanying large reduction in ionization potential are observed at unexpectedly low atomic densities—in parallel with sonoluminescence. In laser breakdown, energy input proceeds via excitation of electrons whereas in sonoluminescence it is initiated via the atoms. The similar responses indicate that these systems are revealing the thermodynamics and transport of a strongly coupled plasma.

The Periodic Pyramid

ERIC Educational Resources Information Center

Hennigan, Jennifer N.; Grubbs, W. Tandy

2013-01-01

The chemical elements present in the modern periodic table are arranged in terms of atomic numbers and chemical periodicity. Periodicity arises from quantum mechanical limitations on how many electrons can occupy various shells and subshells of an atom. The shell model of the atom predicts that a maximum of 2, 8, 18, and 32 electrons can occupy…

Computed tomography-based evaluation of template (NobelGuide™)-guided implant positions: a prospective radiological study.

PubMed

Vasak, Christoph; Watzak, Georg; Gahleitner, André; Strbac, Georg; Schemper, Michael; Zechner, Werner

2011-10-01

This prospective study was intended to evaluate the overall deviation in a clinical treatment setting to provide for quantification of the potential impairment of treatment safety and reliability with computer-assisted, template-guided transgingival implantation. The patient population enrolled (male/female=10/8) presented with partially dentate and edentulous maxillae and mandibles. Overall, 86 implants were placed by two experienced dental surgeons strictly following the NobelGuide™ protocol for template-guided implantation. All patients had a postoperative computed tomography (CT) with identical settings to the preoperative examination. Using the triple scan technique, pre- and postoperative CT data were merged in the Procera planning software, a newly developed procedure - initially presented in 2007 allowing measurement of the deviations at implant shoulder and apex. The deviations measured were an average of 0.43 mm (bucco-lingual), 0.46 mm (mesio-distal) and 0.53 mm (depth) at the level of the implant shoulder and slightly higher at the implant apex with an average of 0.7 mm (bucco-lingual), 0.63 mm (mesio-distal) and 0.52 mm (depth). The maximum deviation of 2.02 mm was encountered in the corono-apical direction. Significantly lower deviations were seen for implants in the anterior region vs. the posterior tooth region (P<0.01, 0.31 vs. 0.5 mm), and deviations were also significantly lower in the mandible than in the maxilla (P=0.04, 0.36 vs. 0.45 mm) in the mesio-distal direction. Moreover, a significant correlation between deviation and mucosal thickness was seen and a learning effect was found over the time period of performance of the surgical procedures. Template-guided implantation will ensure reliable transfer of preoperative computer-assisted planning into surgical practice. With regard to the required verification of treatment reliability of an implantation system with flapless access, all maximum deviations measured in this clinical study were within the safety margins recommended by the planning software. © 2011 John Wiley & Sons A/S.

Sequential desorption energy of hydrogen from nickel clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deepika,; Kumar, Rakesh, E-mail: rakesh@iitrpr.ac.in; R, Kamal Raj.

2015-06-24

We report reversible Hydrogen adsorption on Nickel clusters, which act as a catalyst for solid state storage of Hydrogen on a substrate. First-principles technique is employed to investigate the maximum number of chemically adsorbed Hydrogen molecules on Nickel cluster. We observe a maximum of four Hydrogen molecules adsorbed per Nickel atom, but the average Hydrogen molecules adsorbed per Nickel atom decrease with cluster size. The dissociative chemisorption energy per Hydrogen molecule and sequential desorption energy per Hydrogen atom on Nickel cluster is found to decrease with number of adsorbed Hydrogen molecules, which on optimization may help in economical storage andmore » regeneration of Hydrogen as a clean energy carrier.« less

Evaluation of surface roughness of orthodontic wires by means of atomic force microscopy.

PubMed

D'Antò, Vincenzo; Rongo, Roberto; Ametrano, Gianluca; Spagnuolo, Gianrico; Manzo, Paolo; Martina, Roberto; Paduano, Sergio; Valletta, Rosa

2012-09-01

To compare the surface roughness of different orthodontic archwires. Four nickel-titanium wires (Sentalloy(®), Sentalloy(®) High Aesthetic, Titanium Memory ThermaTi Lite(®), and Titanium Memory Esthetic(®)), three β-titanium wires (TMA(®), Colored TMA(®), and Beta Titanium(®)), and one stainless-steel wire (Stainless Steel(®)) were considered for this study. Three samples for each wire were analyzed by atomic force microscopy (AFM). Three-dimensional images were processed using Gwiddion software, and the roughness average (Ra), the root mean square (Rms), and the maximum height (Mh) values of the scanned surface profile were recorded. Statistical analysis was performed by one-way analysis of variance (ANOVA) followed by Tukey's post hoc test (P < .05). The Ra, Rms, and Mh values were expressed as the mean ± standard deviation. Among as-received archwires, the Stainless Steel (Ra  =  36.6 ± 5.8; Rms  =  48 ± 7.7; Mh  =  328.1 ± 64) archwire was less rough than the others (ANOVA, P < .05). The Sentalloy High Aesthetic was the roughest (Ra  =  133.5 ± 10.8; Rms  =  165.8 ± 9.8; Mh  =  949.6 ± 192.1) of the archwires. The surface quality of the wires investigated differed significantly. Ion implantation effectively reduced the roughness of TMA. Moreover, Teflon(®)-coated Titanium Memory Esthetic was less rough than was ion-implanted Sentalloy High Aesthetic.

Squeezed light from multi-level closed-cycling atomic systems

NASA Technical Reports Server (NTRS)

Xiao, Min; Zhu, Yi-Fu

1994-01-01

Amplitude squeezing is calculated for multi-level closed-cycling atomic systems. These systems can last without atomic population inversion in any atomic bases. Maximum squeezing is obtained for the parameters in the region of lasing without inversion. A practical four-level system and an ideal three-level system are presented. The latter system is analyzed in some detail and the mechanism of generating amplitude squeezing is discussed.

4-Meth-oxy-3-(meth-oxy-meth-yl)benzalde-hyde.

PubMed

Zhang, Jing-Chao; Sun, Jun; Zhang, Juan; Liu, Guang-Lin; Guo, Cheng

2013-01-01

In the title compound, C10H12O3, the dihedral angle between the benzene ring and the meth-oxy-methyl side chain is 9.7 (2)°. The O atom of the aldehyde group and the C atom of the meth-oxy group deviate from the plane of the ring by 0.039 (3) and 0.338 (4) Å, respectively. The only inter-molecular inter-actions are very weak C-H⋯π inter-actions.

[Determination of mercury in Boletus impolitus by flow injection-atomic absorption spectrometry].

PubMed

Li, Tao; Wang, Yuan-Zhong

2008-04-01

Various test conditions and effect factors for the determination of mercury by flow injection-atomic absorption spectrometry were discussed, and a method for the determination of mercury in Boletus impolitus has been developed. The linear range for mercury is 0-60 microg x L(-1). The relative standard deviation is less than 3.0%, and the recovery is 96%-107%. This method is simple, rapid and has been applied to the determination of mercury in Boletus impolitus samples with satisfactory results.

In silico folding of a three helix protein and characterization of its free-energy landscape in an all-atom force field.

PubMed

Herges, T; Wenzel, W

2005-01-14

We report the reproducible first-principles folding of the 40 amino-acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy force field. Six of 20 simulations using an adapted basin-hopping method converged to better than 3 A backbone rms deviation to the experimental structure. Using over 60 000 low-energy conformations of this protein, we constructed a decoy tree that completely characterizes its folding funnel.

In Silico Folding of a Three Helix Protein and Characterization of Its Free-Energy Landscape in an All-Atom Force Field

NASA Astrophysics Data System (ADS)

Herges, T.; Wenzel, W.

2005-01-01

We report the reproducible first-principles folding of the 40 amino-acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy force field. Six of 20 simulations using an adapted basin-hopping method converged to better than 3Å backbone rms deviation to the experimental structure. Using over 60 000 low-energy conformations of this protein, we constructed a decoy tree that completely characterizes its folding funnel.

Determination of silver in irons and steels by atomic-absorption spectrometry with an induction furnace: Direct analysis of solid samples.

PubMed

Aziz-Alrahman, A M; Headridge, J B

1978-07-01

The silver contents of 17 irons and steels have been determined by dropping 0.5-20mg of millings or turnings of the metals into an induction furnace situated within an atomic-absorption spectrophotometer. The limit of detection was 0.005 mug/g and the relative standard deviations were 12% or better for silver contents of not less than 0.05 mug/g. Samples are added to the furnace at 4-5 min intervals.

Antipodal hotspot pairs on the earth

NASA Technical Reports Server (NTRS)

Rampino, Michael R.; Caldeira, Ken

1992-01-01

The results of statistical analyses performed on three published hotspot distributions suggest that significantly more hotspots occur as nearly antipodal pairs than is anticipated from a random distribution, or from their association with geoid highs and divergent plate margins. The observed number of antipodal hotspot pairs depends on the maximum allowable deviation from exact antipodality. At a maximum deviation of not greater than 700 km, 26 to 37 percent of hotspots form antipodal pairs in the published lists examined here, significantly more than would be expected from the general hotspot distribution. Two possible mechanisms that might create such a distribution include: (1) symmetry in the generation of mantle plumes, and (2) melting related to antipodal focusing of seismic energy from large-body impacts.

Deviation from Boltzmann distribution in excited energy levels of singly-ionized iron in an argon glow discharge plasma for atomic emission spectrometry

NASA Astrophysics Data System (ADS)

Zhang, Lei; Kashiwakura, Shunsuke; Wagatsuma, Kazuaki

2012-01-01

A Boltzmann plot for many iron ionic lines having excitation energies of 4.7-9.1 eV was investigated in an argon glow discharge plasma when the discharge parameters, such as the voltage/current and the gas pressure, were varied. A Grimm-style radiation source was employed in a DC voltage range of 400-800 V at argon pressures of 400-930 Pa. The plot did not follow a linear relationship over a wide range of the excitation energy, but it yielded a normal Boltzmann distribution in the range of 4.7-5.8 eV and a large overpopulation in higher-lying excitation levels of iron ion. A probable reason for this phenomenon is that excitations for higher excited energy levels of iron ion would be predominantly caused by non-thermal collisions with argon species, the internal energy of which is received by iron atoms for the ionization. Particular intense ionic lines, which gave a maximum peak of the Boltzmann plot, were observed at an excitation energy of ca. 7.7 eV. They were the Fe II 257.297-nm and the Fe II 258.111-nm lines, derived from the 3d54s4p 6P excited levels. The 3d54s4p 6P excited levels can be highly populated through a resonance charge transfer from the ground state of argon ion, because of good matching in the excitation energy as well as the conservation of the total spin before and after the collision. An enhancement factor of the emission intensity for various Fe II lines could be obtained from a deviation from the normal Boltzmann plot, which comprised the emission lines of 4.7-5.8 eV. It would roughly correspond to a contribution of the charge transfer excitation to the excited levels of iron ion, suggesting that the charge-transfer collision could elevate the number density of the corresponding excited levels by a factor of ca.104. The Boltzmann plots give important information on the reason why a variety of iron ionic lines can be emitted from glow discharge plasmas.

Ethyl 2-[(carbamothioyl­amino)­imino]­propano­ate

PubMed Central

Corrêa, Charlane C.; Graúdo, José Eugênio J.C.; de Oliveira, Luiz Fernando C.; de Almeida, Mauro V.; Diniz, Renata

2011-01-01

The title compound, C6H11N3O2S, consists of a roughly planar mol­ecule (r.m.s deviation from planarity = 0.077 Å for the non-H atoms) and has the S atom in an anti position to the imine N atom. This N atom is the acceptor of a strongly bent inter­nal N—H⋯N hydrogen bond donated by the amino group. In the crystal, mol­ecules are arranged in undulating layers parallel to (010). The mol­ecules are linked via inter­molecular amino–carboxyl N—H⋯O hydrogen bonds, forming chains parallel to [001]. The chains are cross-linked by Ncarbazone—H⋯S and C—H⋯S inter­actions, forming infinite sheets. PMID:22091006

Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.

PubMed

Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

2014-03-28

We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μB distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of -1.45 and 1.45 eV.

Microhartree precision in density functional theory calculations

NASA Astrophysics Data System (ADS)

Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

2018-04-01

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

Crystal structure of [(2R,3R,4S)-3,4-bis(acet-yloxy)-5-iodo-3,4-di-hydro-2H-pyran-2-yl]methyl acetate.

PubMed

Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A; Shamim, Anwar; Tiekink, Edward R T

2015-01-01

In the title compound, C12H15IO7, the 3,4-di-hydro-2H-pyran ring is in a distorted half-boat conformation with the atom bearing the acet-yloxy group adjacent to the C atom bearing the methyl-acetate group lying 0.633 (6) Å above the plane of the remaining ring atoms (r.m.s. deviation = 0.0907 Å). In the crystal, mol-ecules are linked into a supra-molecular chain along the a axis through two C-H⋯O inter-actions to the same acceptor carbonyl O atom; these chains pack with no specific inter-molecular inter-actions between them.

Coherent forward broadening in cold atom clouds

NASA Astrophysics Data System (ADS)

Sutherland, R. T.; Robicheaux, F.

2016-02-01

It is shown that homogeneous line-broadening in a diffuse cold atom cloud is proportional to the resonant optical depth of the cloud. Furthermore, it is demonstrated how the strong directionality of the coherent interactions causes the cloud's spectra to depend strongly on its shape, even when the cloud is held at constant densities. These two numerical observations can be predicted analytically by extending the single-photon wave-function model. Lastly, elongating a cloud along the line of laser propagation causes the excitation probability distribution to deviate from the exponential decay predicted by the Beer-Lambert law to the extent where the atoms at the back of the cloud are more excited than the atoms at the front. These calculations are conducted at the low densities relevant to recent experiments.

Retrieval of sodium number density profiles in the mesosphere and lower thermosphere from SCIAMACHY limb emission measurements

NASA Astrophysics Data System (ADS)

Langowski, M. P.; von Savigny, C.; Burrows, J. P.; Rozanov, V. V.; Dunker, T.; Hoppe, U.-P.; Sinnhuber, M.; Aikin, A. C.

2016-01-01

An algorithm has been developed for the retrieval of sodium atom (Na) number density on a latitude and altitude grid from SCIAMACHY (SCanning Imaging Absorption spectroMeter for Atmospheric CHartographY) limb measurements of the Na resonance fluorescence. The results are obtained between 50 and 150 km altitude and the resulting global seasonal variations of Na are analyzed. The retrieval approach is adapted from that used for the retrieval of magnesium atom (Mg) and magnesium ion (Mg+) number density profiles recently reported by Langowski et al. (2014). Monthly mean values of Na are presented as a function of altitude and latitude. This data set was retrieved from the 4 years of spectroscopic limb data of the SCIAMACHY mesosphere and lower thermosphere (MLT) measurement mode (mid-2008 to early 2012). The Na layer has a nearly constant peak altitude of 90-93 km for all latitudes and seasons, and has a full width at half maximum of 5-15 km. Small but significant seasonal variations in Na are identified for latitudes less than 40°, where the maximum Na number densities are 3000-4000 atoms cm-3. At middle to high latitudes a clear seasonal variation with a winter maximum of up to 6000 atoms cm-3 is observed. The high latitudes, which are only measured in the summer hemisphere, have lower number densities, with peak densities being approximately 1000 Na atoms cm-3. The full width at half maximum of the peak varies strongly at high latitudes and is 5 km near the polar summer mesopause, while it exceeds 10 km at lower latitudes. In summer the Na atom concentration at high latitudes and at altitudes below 88 km is significantly smaller than that at middle latitudes. The results are compared with other observations and models and there is overall a good agreement with these.

A critical assessment of two types of personal UV dosimeters.

PubMed

Seckmeyer, Gunther; Klingebiel, Marcus; Riechelmann, Stefan; Lohse, Insa; McKenzie, Richard L; Liley, J Ben; Allen, Martin W; Siani, Anna-Maria; Casale, Giuseppe R

2012-01-01

Doses of erythemally weighted irradiances derived from polysulphone (PS) and electronic ultraviolet (EUV) dosimeters have been compared with measurements obtained using a reference spectroradiometer. PS dosimeters showed mean absolute deviations of 26% with a maximum deviation of 44%, the calibrated EUV dosimeters showed mean absolute deviations of 15% (maximum 33%) around noon during several test days in the northern hemisphere autumn. In the case of EUV dosimeters, measurements with various cut-off filters showed that part of the deviation from the CIE erythema action spectrum was due to a small, but significant sensitivity to visible radiation that varies between devices and which may be avoided by careful preselection. Usually the method of calibrating UV sensors by direct comparison to a reference instrument leads to reliable results. However, in some circumstances the quality of measurements made with simple sensors may be over-estimated. In the extreme case, a simple pyranometer can be used as a UV instrument, providing acceptable results for cloudless skies, but very poor results under cloudy conditions. It is concluded that while UV dosimeters are useful for their design purpose, namely to estimate personal UV exposures, they should not be regarded as an inexpensive replacement for meteorological grade instruments. © 2011 Wiley Periodicals, Inc. Photochemistry and Photobiology © 2011 The American Society of Photobiology.

THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures.

PubMed

Theobald, Douglas L; Wuttke, Deborah S

2006-09-01

THESEUS is a command line program for performing maximum likelihood (ML) superpositions and analysis of macromolecular structures. While conventional superpositioning methods use ordinary least-squares (LS) as the optimization criterion, ML superpositions provide substantially improved accuracy by down-weighting variable structural regions and by correcting for correlations among atoms. ML superpositioning is robust and insensitive to the specific atoms included in the analysis, and thus it does not require subjective pruning of selected variable atomic coordinates. Output includes both likelihood-based and frequentist statistics for accurate evaluation of the adequacy of a superposition and for reliable analysis of structural similarities and differences. THESEUS performs principal components analysis for analyzing the complex correlations found among atoms within a structural ensemble. ANSI C source code and selected binaries for various computing platforms are available under the GNU open source license from http://monkshood.colorado.edu/theseus/ or http://www.theseus3d.org.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

PubMed

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

NASA Astrophysics Data System (ADS)

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Self-assembled monolayer and method of making

DOEpatents

Fryxell, Glen E [Kennewick, WA; Zemanian, Thomas S [Richland, WA; Liu, Jun [West Richland, WA; Shin, Yongsoon [Richland, WA

2003-03-11

According to the present invention, the previously known functional material having a self-assembled monolayer on a substrate has a plurality of assembly molecules each with an assembly atom with a plurality of bonding sites (four sites when silicon is the assembly molecule) wherein a bonding fraction (or fraction) of fully bonded assembly atoms (the plurality of bonding sites bonded to an oxygen atom) has a maximum when made by liquid solution deposition, for example a maximum of 40% when silicon is the assembly molecule, and maximum surface density of assembly molecules was 5 silanes per square nanometer. Note that bonding fraction and surface population are independent parameters. The method of the present invention is an improvement to the known method for making a siloxane layer on a substrate, wherein instead of a liquid phase solution chemistry, the improvement is a supercritical phase chemistry. The present invention has the advantages of greater fraction of oxygen bonds, greater surface density of assembly molecules and reduced time for reaction of about 5 minutes to about 24 hours.

Self-assembled monolayer and method of making

DOEpatents

Fryxell, Glen E.; Zemanian, Thomas S.; Liu, Jun; Shin, Yongsoon

2004-05-11

According to the present invention, the previously known functional material having a self-assembled monolayer on a substrate has a plurality of assembly molecules each with an assembly atom with a plurality of bonding sites (four sites when silicon is the assembly molecule) wherein a bonding fraction (or fraction) of fully bonded assembly atoms (the plurality of bonding sites bonded to an oxygen atom) has a maximum when made by liquid solution deposition, for example a maximum of 40% when silicon is the assembly molecule, and maximum surface density of assembly molecules was 5 silanes per square nanometer. Note that bonding fraction and surface population are independent parameters. The method of the present invention is an improvement to the known method for making a siloxane layer on a substrate, wherein instead of a liquid phase solution chemistry, the improvement is a supercritical phase chemistry. The present invention has the advantages of greater fraction of oxygen bonds, greater surface density of assembly molecules and reduced time for reaction of about 5 minutes to about 24 hours.

Self-Assembled Monolayer And Method Of Making

DOEpatents

Fryxell, Glen E.; Zemanian, Thomas S.; Liu, Jun; Shin, Yongsoon

2004-06-22

According to the present invention, the previously known functional material having a self-assembled monolayer on a substrate has a plurality of assembly molecules each with an assembly atom with a plurality of bonding sites (four sites when silicon is the assembly molecule) wherein a bonding fraction (or fraction) of fully bonded assembly atoms (the plurality of bonding sites bonded to an oxygen atom) has a maximum when made by liquid solution deposition, for example a maximum of 40% when silicon is the assembly molecule, and maximum surface density of assembly molecules was 5 silanes per square nanometer. Note that bonding fraction and surface population are independent parameters. The method of the present invention is an improvement to the known method for making a siloxane layer on a substrate, wherein instead of a liquid phase solution chemistry, the improvement is a supercritical phase chemistry. The present invention has the advantages of greater fraction of oxygen bonds, greater surface density of assembly molecules and reduced time for reaction of about 5 minutes to about 24 hours.

Self-Assembled Monolayer And Method Of Making

DOEpatents

Fryxell, Glen E.; Zemanian, Thomas S.; Liu, Jun; Shin, Yongsoon

2005-01-25

According to the present invention, the previously known functional material having a self-assembled monolayer on a substrate has a plurality of assembly molecules each with an assembly atom with a plurality of bonding sites (four sites when silicon is the assembly molecule) wherein a bonding fraction (or fraction) of fully bonded assembly atoms (the plurality of bonding sites bonded to an oxygen atom) has a maximum when made by liquid solution deposition, for example a maximum of 40% when silicon is the assembly molecule, and maximum surface density of assembly molecules was 5 silanes per square nanometer. Note that bonding fraction and surface population are independent parameters. The method of the present invention is an improvement to the known method for making a siloxane layer on a substrate, wherein instead of a liquid phase solution chemistry, the improvement is a supercritical phase chemistry. The present invention has the advantages of greater fraction of oxygen bonds, greater surface density of assembly molecules and reduced time for reaction of about 5 minutes to about 24 hours.

2'-Fluoro-3',5'-dimethoxy-acetanilide.

PubMed

Xie, Kai; Lou, Yuan-Yuan; Zheng, Jin; Zhao, Qing-Jie; Wei, Ya-Bing

2008-12-24

Mol-ecules of the title compound, C(10)H(12)FNO(3), are nearly planar considering all non-H atoms with a mean deviation of 0.0288 Å. Mol-ecules are linked through inter-molecular N-H⋯O and N-H⋯F hydrogen bonds.

The mare: a 1000-pound guinea pig for study of the ovulatory follicular wave in women.

PubMed

Ginther, O J

2012-03-15

The mare is a good comparative model for study of ovarian follicles in women, owing to striking similarities in follicular waves and the mechanism for selection of a dominant follicle. Commonality in follicle dynamics between mares and women include: (1) a ratio of 2.2:1 (mare:woman) in diameter of the largest follicle at wave emergence when the wave-stimulating FSH surge reaches maximum, in diameter increase of the two largest follicles between emergence and the beginning of deviation between the future dominant and subordinate follicles, in diameter of each of the two largest follicles at the beginning of deviation, and in maximum diameter of the preovulatory follicle; (2) emergence of the future ovulatory follicle before the largest subordinate follicle; (3) a mean interval of 1 day between emergence of individual follicles of the wave; (4) percentage increase in diameter of follicles for the 3 days before deviation; (5) deviation 3 or 4 days after emergence; (6) 25% incidence of a major anovulatory follicular wave emerging before the ovulatory wave; (7) 40% incidence of a predeviation follicle preceding the ovulatory wave; (8) small but significant increase in estradiol and LH before deviation; (9) cooperative roles of FSH and insulin-like growth factor 1 and its proteases in the deviation process; (10) age-related effects on the follicles and oocytes; (11) approximate 37-hour interval between administration of hCG and ovulation; and (12) similar gray-scale and color-Doppler ultrasound changes in the preovulatory follicle. In conclusion, the mare may be the premier nonprimate model for study of follicle dynamics in women. Copyright © 2012 Elsevier Inc. All rights reserved.

Phase-field-crystal investigation of the morphology of a steady-state dendrite tip on the atomic scale

NASA Astrophysics Data System (ADS)

Tang, Sai; Wang, Jincheng; Li, Junjie; Wang, Zhijun; Guo, Yaolin; Guo, Can; Zhou, Yaohe

2017-06-01

Through phase-field-crystal (PFC) simulations, we investigated, on the atomic scale, the crucial role played by interface energy anisotropy and growth driving force during the morphological evolution of a dendrite tip at low growth driving force. In the layer-by-layer growth manner, the interface energy anisotropy drives the forefront of the dendrite tip to evolve to be highly similar to the corner of the corresponding equilibrium crystal from the aspects of atom configuration and morphology, and thus affects greatly the formation and growth of a steady-state dendrite tip. Meanwhile, the driving force substantially influences the part behind the forefront of the dendrite tip, rather than the forefront itself. However, as the driving force increases enough to change the layer-by-layer growth to the multilayer growth, the morphology of the dendrite tip's forefront is completely altered. Parabolic fitting of the dendrite tip reveals that an increase in the influence of interface energy anisotropy makes dendrite tips deviate increasingly from a parabolic shape. By quantifying the deviations under various interface energy anisotropies and growth driving forces, it is suggested that a perfect parabola is an asymptotic limit for the shape of the dendrite tips. Furthermore, the atomic scale description of the dendrite tip obtained in the PFC simulation is compatible with the mesoscopic results obtained in the phase-field simulation in terms of the dendrite tip's morphology and the stability criterion constant.

Topological vortex formation in a Bose-Einstein condensate under gravitational field

NASA Astrophysics Data System (ADS)

Kawaguchi, Yuki; Nakahara, Mikio; Ohmi, Tetsuo

2004-10-01

Topological phase imprinting is a unique technique for vortex formation in a Bose-Einstein condensate (BEC) of an alkali-metal gas, in that it does not involve rotation: the BEC is trapped in a quadrupole field with a uniform bias field which is reversed adiabatically leading to vortex formation at the center of the magnetic trap. The scenario has been experimentally verified by Leanhardt employing Na23 atoms. Recently similar experiments have been conducted by Hirotani in which a BEC of Rb87 atoms was used. In the latter experiments the authors found that fine-tuning of the field reverse time Trev is required to achieve stable vortex formation. Otherwise, they often observed vortex fragmentation or a condensate without a vortex. It is shown in this paper that this behavior can be attributed to the heavy mass of the Rb atom. The confining potential, which depends on the eigenvalue mB of the hyperfine spin F along the magnetic field, is now shifted by the gravitational field perpendicular to the vortex line. Then the positions of two weak-field-seeking states with mB=1 and 2 deviate from each other. This effect is more prominent for BECs with a heavy atomic mass, for which the deviation is greater and, moreover, the Thomas-Fermi radius is smaller. We found, by solving the Gross-Pitaevskii equation numerically, that two condensates interact in a very complicated way leading to fragmentation of vortices, unless Trev is properly tuned.

Non-LTE effects in Al I lines

NASA Astrophysics Data System (ADS)

Menzhevitski, V. S.; Shimansky, V. V.; Shimanskaya, N. N.

2012-07-01

We present the theoretical analysis of the Al I line formation in the spectra of late-type stars ignoring the assumption of local thermodynamic equilibrium (LTE). The calculations were based on the 39-level aluminum atom model for one-dimensional hydrostatic stellar atmosphere models with the parameters: T eff from 4000 to 9000 K, log g = 0.0-4.5, and metallicity [ A] = 0.0;-1.0;-2.0;-3.0;-4.0. The aluminum atom model and the method of calculations were tested by the study of line profiles in the solar spectrum. We refined the oscillator strengths and Van-der-Vaals broadening constants C 6 of the investigated transitions. We conclude that the Al I atom is in the overionization state: the 3 p level is underpopulated in the line formation region. This leads to the line weakening, as compared with the LTE results. The overionization effect becomes more pronounced with increasing temperature and decreasing metallicity. We show that the use of various atomic data (ionization cross-sections) for the low levels of Al I does not change the behavior of non-LTE deviations, whereas the value of these deviations varies essentially. For nine selected Al I lines we calculated the grids of theoretical non-LTE corrections (Δ X NLTE = log ɛ NLTE - log ɛ LTE) to the Al abundances determinedwith the LTE assumption. The non-LTE corrections are positive and significant for the stars with temperatures T eff > 6000 K. These corrections weakly depend on log g, and increase with declining stellar metallicity.

Deviation from Normal Boltzmann Distribution of High-lying Energy Levels of Iron Atom Excited by Okamoto-cavity Microwave-induced Plasmas Using Pure Nitrogen and Nitrogen-Oxygen Gases.

PubMed

Wagatsuma, Kazuaki

2015-01-01

This paper describes several interesting excitation phenomena occurring in a microwave-induced plasma (MIP) excited with Okamoto-cavity, especially when a small amount of oxygen was mixed with nitrogen matrix in the composition of the plasma gas. An ion-to-atom ratio of iron, which was estimated from the intensity ratio of ion to atomic lines having almost the same excitation energy, was reduced by adding oxygen gas to the nitrogen MIP, eventually contributing to an enhancement in the emission intensities of the atomic lines. Furthermore, Boltzmann plots for iron atomic lines were observed in a wide range of the excitation energy from 3.4 to 6.9 eV, indicating that plots of the atomic lines having lower excitation energies (3.4 to 4.8 eV) were well fitted on a straight line while those having more than 5.5 eV deviated upwards from the linear relationship. This overpopulation would result from any other excitation process in addition to the thermal excitation that principally determines the Boltzmann distribution. A Penning-type collision with excited species of nitrogen molecules probably explains this additional excitation mechanism, in which the resulting iron ions recombine with captured electrons, followed by cascade de-excitations between closely-spaced excited levels just below the ionization limit. As a result, these high-lying levels might be more populated than the low-lying levels of iron atom. The ionization of iron would be caused less actively in the nitrogen-oxygen plasma than in a pure nitrogen plasma, because excited species of nitrogen molecule, which can provide the ionization energy in a collision with iron atom, are consumed through collisions with oxygen molecules to cause their dissociation. It was also observed that the overpopulation occurred to a lesser extent when oxygen gas was added to the nitrogen plasma. The reason for this was also attributed to decreased number density of the excited nitrogen species due to collisions with oxygen molecule.

Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening.

PubMed

Gladysz, Rafaela; Dos Santos, Fabio Mendes; Langenaeker, Wilfried; Thijs, Gert; Augustyns, Koen; De Winter, Hans

2018-03-07

Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores include atomic partial charges, atomic lipophilicity indices, atomic shape deviations and atomic softness properties. This approach can easily be widened to also include additional atomic properties. Our novel methodology finds its roots in the experimental affinity fingerprinting technology developed in the 1990's by Terrapin Technologies. Here we have translated it into a purely virtual approach using artificial affinity cages and a simplified metric to calculate the interaction between these cages and the atomic properties. A typical spectrophore consists of a vector of 48 real numbers. This makes it highly suitable for the calculation of a wide range of similarity measures for use in virtual screening and for the investigation of quantitative structure-activity relationships in combination with advanced statistical approaches such as self-organizing maps, support vector machines and neural networks. In our present report we demonstrate the applicability of our novel methodology for scaffold hopping as well as virtual screening.

Statistical evaluation of an inductively coupled plasma atomic emission spectrometric method for routine water quality testing

USGS Publications Warehouse

Garbarino, J.R.; Jones, B.E.; Stein, G.P.

1985-01-01

In an interlaboratory test, inductively coupled plasma atomic emission spectrometry (ICP-AES) was compared with flame atomic absorption spectrometry and molecular absorption spectrophotometry for the determination of 17 major and trace elements in 100 filtered natural water samples. No unacceptable biases were detected. The analysis precision of ICP-AES was found to be equal to or better than alternative methods. Known-addition recovery experiments demonstrated that the ICP-AES determinations are accurate to between plus or minus 2 and plus or minus 10 percent; four-fifths of the tests yielded average recoveries of 95-105 percent, with an average relative standard deviation of about 5 percent.

Thermal management improvement of an air-cooled high-power lithium-ion battery by embedding metal foam

NASA Astrophysics Data System (ADS)

Mohammadian, Shahabeddin K.; Rassoulinejad-Mousavi, Seyed Moein; Zhang, Yuwen

2015-11-01

Effect of embedding aluminum porous metal foam inside the flow channels of an air-cooled Li-ion battery module was studied to improve its thermal management. Four different cases of metal foam insert were examined using three-dimensional transient numerical simulations. The effects of permeability and porosity of the porous medium as well as state of charge were investigated on the standard deviation of the temperature field and maximum temperature inside the battery in all four cases. Compared to the case of no porous insert, embedding aluminum metal foam in the air flow channel significantly improved the thermal management of Li-ion battery cell. The results also indicated that, decreasing the porosity of the porous structure decreases both standard deviation of the temperature field and maximum temperature inside the battery. Moreover, increasing the permeability of the metal foam drops the maximum temperature inside the battery while decreasing this property leads to improving the temperature uniformity. Our results suggested that, among the all studied cases, desirable temperature uniformity and maximum temperature were achieved when two-third and the entire air flow channel is filled with aluminum metal foam, respectively.

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.

PubMed

Pereira, Douglas Henrique; Rocha, Carlos Murilo Romero; Morgon, Nelson Henrique; Custodio, Rogério

2015-08-01

The compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of enthalpies of formation, ionization energies, atomization energies, and electron and proton affinities for 446 species containing elements of the 1st, 2nd, and 3rd rows of the periodic table. A total mean absolute deviation of 1.67 kcal mol(-1) was achieved with G3(MP2)-CEP, compared with 1.47 kcal mol(-1) for G3(MP2). Electron affinities and enthalpies of formation are the properties exhibiting the lowest deviations with respect to the original G3(MP2) theory. The use of pseudopotentials and composite theories in the framework of the G3 theory is feasible and compatible with the all electron approach. Graphical Abstract Application of composite methods in high-level ab initio calculations.

Computer programs of information processing of nuclear physical methods as a demonstration material in studying nuclear physics and numerical methods

NASA Astrophysics Data System (ADS)

Bateev, A. B.; Filippov, V. P.

2017-01-01

The principle possibility of using computer program Univem MS for Mössbauer spectra fitting as a demonstration material at studying such disciplines as atomic and nuclear physics and numerical methods by students is shown in the article. This program is associated with nuclear-physical parameters such as isomer (or chemical) shift of nuclear energy level, interaction of nuclear quadrupole moment with electric field and of magnetic moment with surrounded magnetic field. The basic processing algorithm in such programs is the Least Square Method. The deviation of values of experimental points on spectra from the value of theoretical dependence is defined on concrete examples. This value is characterized in numerical methods as mean square deviation. The shape of theoretical lines in the program is defined by Gaussian and Lorentzian distributions. The visualization of the studied material on atomic and nuclear physics can be improved by similar programs of the Mössbauer spectroscopy, X-ray Fluorescence Analyzer or X-ray diffraction analysis.

Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Qiang; Department of Chemistry, Bohai University, Jinzhou 121000; Zhang, Ruiting

2014-05-14

We carried out a series of potential of mean force calculations to study the pairing preferences of a series of model mono-atomic 1:1 ions with evenly varied sizes. The probabilities of forming the contact ion pair (CIP) and the single water separate ion pair (SIP) were presented in the two-dimensional plots with respect to the ion sizes. The pairing preferences reflected in these plots largely agree with the empirical rule of matching ion sizes in the small and big size regions. In the region that the ion sizes are close to the size of the water molecule; however, a significantmore » deviation from this conventional rule is observed. Our further analysis indicated that this deviation originates from the competition between CIP and the water bridging SIP state. The competition is mainly an enthalpy modulated phenomenon in which the existing of the water bridging plays a significant role.« less

Cohesive Energy-Lattice Constant and Bulk Modulus-Lattice Constant Relationships: Alkali Halides, Ag Halides, Tl Halides

NASA Technical Reports Server (NTRS)

Schlosser, Herbert

1992-01-01

In this note we present two expressions relating the cohesive energy, E(sub coh), and the zero pressure isothermal bulk modulus, B(sub 0), of the alkali halides. Ag halides and TI halides, with the nearest neighbor distances, d(sub nn). First, we show that the product E(sub coh)d(sub 0) within families of halide crystals with common crystal structure is to a good approximation constant, with maximum rms deviation of plus or minus 2%. Secondly, we demonstrate that within families of halide crystals with a common cation and common crystal structure the product B(sub 0)d(sup 3.5)(sub nn) is a good approximation constant, with maximum rms deviation of plus or minus 1.36%.

Precision controlled atomic resolution scanning transmission electron microscopy using spiral scan pathways

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sang, Xiahan; Lupini, Andrew R.; Ding, Jilai

Atomic-resolution imaging in an aberration-corrected scanning transmission electron microscope (STEM) can enable direct correlation between atomic structure and materials functionality. The fast and precise control of the STEM probe is, however, challenging because the true beam location deviates from the assigned location depending on the properties of the deflectors. To reduce these deviations, i.e. image distortions, we use spiral scanning paths, allowing precise control of a sub-Å sized electron probe within an aberration-corrected STEM. Although spiral scanning avoids the sudden changes in the beam location (fly-back distortion) present in conventional raster scans, it is not distortion-free. “Archimedean” spirals, with amore » constant angular frequency within each scan, are used to determine the characteristic response at different frequencies. We then show that such characteristic functions can be used to correct image distortions present in more complicated constant linear velocity spirals, where the frequency varies within each scan. Through the combined application of constant linear velocity scanning and beam path corrections, spiral scan images are shown to exhibit less scan distortion than conventional raster scan images. The methodology presented here will be useful for in situ STEM imaging at higher temporal resolution and for imaging beam sensitive materials.« less

Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Filatov, Michael; Zou, Wenli; Cremer, Dieter

2013-07-01

A new algorithm for the two-component Normalized Elimination of the Small Component (2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a series of heavy atoms and their molecules. The 2cNESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac SO splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000), 10.1103/PhysRevB.62.7809]. The use of the screened nucleus potential for the two-electron SO interaction leads to accurate spinor energy splittings, for which the deviations from the accurate Dirac Fock-Coulomb values are on the average far below the deviations observed for other effective one-electron SO operators. For hydrogen halides HX (X = F, Cl, Br, I, At, and Uus) and mercury dihalides HgX2 (X = F, Cl, Br, I) trends in spinor energies and SO splittings as obtained with the 2cNESC method are analyzed and discussed on the basis of coupling schemes and the electronegativity of X.

Precision controlled atomic resolution scanning transmission electron microscopy using spiral scan pathways

DOE PAGES

Sang, Xiahan; Lupini, Andrew R.; Ding, Jilai; ...

2017-03-08

Atomic-resolution imaging in an aberration-corrected scanning transmission electron microscope (STEM) can enable direct correlation between atomic structure and materials functionality. The fast and precise control of the STEM probe is, however, challenging because the true beam location deviates from the assigned location depending on the properties of the deflectors. To reduce these deviations, i.e. image distortions, we use spiral scanning paths, allowing precise control of a sub-Å sized electron probe within an aberration-corrected STEM. Although spiral scanning avoids the sudden changes in the beam location (fly-back distortion) present in conventional raster scans, it is not distortion-free. “Archimedean” spirals, with amore » constant angular frequency within each scan, are used to determine the characteristic response at different frequencies. We then show that such characteristic functions can be used to correct image distortions present in more complicated constant linear velocity spirals, where the frequency varies within each scan. Through the combined application of constant linear velocity scanning and beam path corrections, spiral scan images are shown to exhibit less scan distortion than conventional raster scan images. The methodology presented here will be useful for in situ STEM imaging at higher temporal resolution and for imaging beam sensitive materials.« less

(2E,5E)-2,5-Bis(4-hy-droxy-3-meth-oxy-benzyl-idene)cyclo-penta-none ethanol monosolvate.

PubMed

Da'i, Muhammad; Yanuar, Arry; Meiyanto, Edy; Jenie, Umar Anggara; Supardjan, Amir Margono

2013-04-01

In the title structure, C21H20O5·C2H5OH, the curcumine-type mol-ecule has a double E conformation for the two benzyl-idene double bonds [C=C = 1.342 (4) and 1.349 (4) Å] and is nearly planar with respect to the non-H atoms (r.m.s. deviation from planarity = 0.069 Å). The two phenolic OH groups form bifurcated hydrogen bonds with intra-molecular branches to adjacent meth-oxy O atoms and inter-molecular branches to either a neighbouring mol-ecule or an ethanol solvent mol-ecule. The ethanol O atom donates a hydrogen bond to the keto O atom. These hydrogen bonds link the constituents into layers parallel to (101) in the crystal structure.

A comprehensive Two-Fluid Model for Cavitation and Primary Atomization Modelling of liquid jets - Application to a large marine Diesel injector

NASA Astrophysics Data System (ADS)

Habchi, Chawki; Bohbot, Julien; Schmid, Andreas; Herrmann, Kai

2015-12-01

In this paper, a comprehensive two-fluid model is suggested in order to compute the in-nozzle cavitating flow and the primary atomization of liquid jets, simultaneously. This model has been applied to the computation of a typical large marine Diesel injector. The numerical results have shown a strong correlation between the in-nozzle cavitating flow and the ensuing spray orientation and atomization. Indeed, the results have confirmed the existence of an off-axis liquid core. This asymmetry is likely to be at the origin of the spray deviation observed experimentally. In addition, the primary atomization begins very close to the orifice exit as in the experiments, and the smallest droplets are generated due to cavitation pocket shape oscillations located at the same side, inside the orifice.

Coherent Forward Broadening in Cold Atom Clouds

NASA Astrophysics Data System (ADS)

Sutherland, R. T.; Robicheaux, Francis

2016-05-01

It is shown that homogeneous line-broadening in a diffuse cold atom cloud is proportional to the resonant optical depth of the cloud. Further, it is demonstrated how the strong directionality of the coherent interactions causes the cloud's spectra to depend strongly on its shape, even when the cloud is held at constant densities. These two numerical observations can be predicted analytically by extending the single photon wavefunction model. Lastly, elongating a cloud along the line of laser propagation causes the excitation probability distribution to deviate from the exponential decay predicted by the Beer-Lambert law to the extent where the atoms in the back of the cloud are more excited than the atoms in the front. These calculations are conducted at low densities relevant to recent experiments. This work was supported by the National Science Foundation under Grant No. 1404419-PHY.

Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lüder, Johann; Eriksson, Olle; Sanyal, Biplab

2014-03-28

We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μ{sub B} distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based onmore » the total and on the spin-resolved differential charge densities are provided for bias voltages of −1.45 and 1.45 eV.« less

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations.

PubMed

Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling; Zhang, Cairong

2017-08-02

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is four with the average adsorption energy of -0.429 eV/H₂. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of -0.296 eV/H₂. The adsorption of H₂ molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H₂ molecules and positively charged Sc atoms.

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

PubMed Central

Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling

2017-01-01

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H2 molecules is four with the average adsorption energy of −0.429 eV/H2. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of −0.296 eV/H2. The adsorption of H2 molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H2 molecules and positively charged Sc atoms. PMID:28767084

1-(2-Chloro­acet­yl)-3-methyl-2,6-bis­(3,4,5-trimethoxy­phen­yl)piperidine-4-one

PubMed Central

Lakshminarayana, B. N.; Shashidhara Prasad, J.; Gnanendra, C. R.; Sridhar, M. A.; Chenne Gowda, D.

2009-01-01

In the crystal structure of the title compound, C26H32ClNO8, the piperidine ring is in a twist-chair conformation, with puckering parameters Q = 0.655 (4) Å, θ = 93.1 (1) and ϕ = 254.4 (3)°. The ortho C atoms of the piperidine ring deviate from the plane defined by the remaining ring atoms by 0.380 (3) and −0.250 (3) Å. PMID:21583104

Resonance interatomic energy in a Schwarzschild spacetime

NASA Astrophysics Data System (ADS)

Zhou, Wenting; Yu, Hongwei

2017-08-01

We study, in the Schwarzschild spacetime, the resonance interatomic energy (RIE) of two static identical atoms with an interatomic separation L along the radial direction and correlated by a symmetric/antisymmetric entangled state. The atoms are assumed to be coupled to massless scalar fields in the Boulware, Unruh, and Hartle-Hawking vacua, and approximate analytical results are obtained both at infinity and near the horizon. Our results show that at infinity, the RIE approaches that in a flat spacetime, while, near the horizon, they can deviate dramatically from each other. Besides, different from other atomic radiative properties such as the Lamb shift of a single atom or the interatomic energy between two uncorrelated atoms, which can be obviously affected by the thermal character of quantum fields, the RIE of two atoms in a symmetric/antisymmetric entangled state in the Boulware, Unruh, and Hartle-Hawking vacua are exactly the same as a result of the fact that the RIE of two such atoms depends only on the atomic self-reaction, i.e., it does not feel the vacuum fluctuations. This suggests that the RIE of two static atoms in a symmetric/antisymmetric entangled state outside a black hole is oblivious to the Hawking radiation, in contrast to those uncorrelated atoms.

Crystal structure of N-(3-chloro-1-methyl-1H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide.

PubMed

Chicha, Hakima; Rakib, El Mostapha; Gamouh, Ahmed; Saadi, Mohamed; El Ammari, Lahcen

2014-09-01

In the title compound, C15H14ClN3O3S, the dihedral angle between the planes of the indazole ring system (r.m.s. deviation = 0.007 Å) and the benzene ring is 89.05 (7)°. The meth-oxy C atom deviates from its attached ring by 0.196 (3) Å. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(8) loops. The dimers are connected into [010] chains by C-H⋯O inter-actions.

Corrections for Exchange and Screening Effects in Low-energy Beta Decays

NASA Astrophysics Data System (ADS)

Mougeot, X.; Bé, M.-M.; Bisch, C.; Loidl, M.

2014-06-01

The beta spectra of 241Pu and 63Ni have been recently measured using metallic magnetic calorimeters. This powerful experimental technique allows theoretical beta spectra calculations to be tested at low energy with an accuracy never before achievable. Their comparison with classical beta calculations exhibits a significant deviation below 4 keV for 241Pu and 8 keV for 63Ni. The atomic exchange effect explains the main part of this deviation in the 63Ni beta spectrum. This effect has a significant contribution, equivalent to the magnitude of the screening, in the 241Pu beta spectrum.

ALTERED PHALANX FORCE DIRECTION DURING POWER GRIP FOLLOWING STROKE

PubMed Central

Enders, Leah R.

2015-01-01

Many stroke survivors with severe impairment can grasp only with a power grip. Yet, little knowledge is available on altered power grip after stroke, other than reduced power grip strength. This study characterized stroke survivors’ static power grip during 100% and 50% maximum grip. Each phalanx force’s angular deviation from the normal direction and its contribution to total normal force was compared for 11 stroke survivors and 11 age-matched controls. Muscle activities and skin coefficient of friction (COF) were additionally compared for another 20 stroke and 13 age-matched control subjects. The main finding was that stroke survivors gripped with a 34% greater phalanx force angular deviation of 19±2° compared to controls of 14±1° (p<.05). Stroke survivors’ phalanx force angular deviation was closer to the 23° threshold of slippage between the phalanx and grip surface, which may explain increased likelihood of object dropping in stroke survivors. In addition, this altered phalanx force direction decreases normal grip force by tilting the force vector, indicating a partial role of phalanx force angular deviation in reduced grip strength post stroke. Greater phalanx force angular deviation may biomechanically result from more severe underactivation of stroke survivors’ first dorsal interosseous (FDI) and extensor digitorum communis (EDC) muscles compared to their flexor digitorum superficialis (FDS) or somatosensory deficit. While stroke survivors’ maximum power grip strength was approximately half of the controls’, the distribution of their remaining strength over the fingers and phalanges did not differ, indicating evenly distributed grip force reduction over the entire hand. PMID:25795079

Application of Allan Deviation to Assessing Uncertainties of Continuous-measurement Instruments, and Optimizing Calibration Schemes

NASA Astrophysics Data System (ADS)

Jacobson, Gloria; Rella, Chris; Farinas, Alejandro

2014-05-01

Technological advancement of instrumentation in atmospheric and other geoscience disciplines over the past decade has lead to a shift from discrete sample analysis to continuous, in-situ monitoring. Standard error analysis used for discrete measurements is not sufficient to assess and compare the error contribution of noise and drift from continuous-measurement instruments, and a different statistical analysis approach should be applied. The Allan standard deviation analysis technique developed for atomic clock stability assessment by David W. Allan [1] can be effectively and gainfully applied to continuous measurement instruments. As an example, P. Werle et al has applied these techniques to look at signal averaging for atmospheric monitoring by Tunable Diode-Laser Absorption Spectroscopy (TDLAS) [2]. This presentation will build on, and translate prior foundational publications to provide contextual definitions and guidelines for the practical application of this analysis technique to continuous scientific measurements. The specific example of a Picarro G2401 Cavity Ringdown Spectroscopy (CRDS) analyzer used for continuous, atmospheric monitoring of CO2, CH4 and CO will be used to define the basics features the Allan deviation, assess factors affecting the analysis, and explore the time-series to Allan deviation plot translation for different types of instrument noise (white noise, linear drift, and interpolated data). In addition, the useful application of using an Allan deviation to optimize and predict the performance of different calibration schemes will be presented. Even though this presentation will use the specific example of the Picarro G2401 CRDS Analyzer for atmospheric monitoring, the objective is to present the information such that it can be successfully applied to other instrument sets and disciplines. [1] D.W. Allan, "Statistics of Atomic Frequency Standards," Proc, IEEE, vol. 54, pp 221-230, Feb 1966 [2] P. Werle, R. Miicke, F. Slemr, "The Limits of Signal Averaging in Atmospheric Trace-Gas Monitoring by Tunable Diode-Laser Absorption Spectroscopy (TDLAS)," Applied Physics, B57, pp 131-139, April 1993

The response of ionization chambers to relativistic heavy nuclei

NASA Technical Reports Server (NTRS)

Newport, B. J.; Stone, E. C.; Waddington, C. J.; Binns, W. R.; Fixsen, D. J.; Garrard, T. L.; Grimm, G.; Israel, M. H.; Klarmann, J.

1985-01-01

The LBL Bevalac for the Heavy Nuclei Experiment on HEAO-3, compared the response of a set of laboratory ionization chambers to beams of 26Fe, 36Kr, 54Xe, 67 Ho, and 79Au nuclei at maximum energies ranging from 1666 MeV/amu for Fe to 1049 MeV/amu for Au. The response of these chambers shows a significant deviation from the expected energy dependence, but only a slight deviation from Z sq scaling.

Methods of analysis by the U.S. Geological Survey National Water Quality Laboratory; determination of antimony by automated-hydride atomic absorption spectrophotometry

USGS Publications Warehouse

Brown, G.E.; McLain, B.J.

1994-01-01

The analysis of natural-water samples for antimony by automated-hydride atomic absorption spectrophotometry is described. Samples are prepared for analysis by addition of potassium and hydrochloric acid followed by an autoclave digestion. After the digestion, potassium iodide and sodium borohydride are added automatically. Antimony hydride (stibine) gas is generated, then swept into a heated quartz cell for determination of antimony by atomic absorption spectrophotometry. Precision and accuracy data are presented. Results obtained on standard reference water samples agree with means established by interlaboratory studies. Spike recoveries for actual samples range from 90 to 114 percent. Replicate analyses of water samples of varying matrices give relative standard deviations from 3 to 10 percent.

Coherence Properties of Strongly Interacting Atomic Vapors in Waveguides

DTIC Science & Technology

2011-12-31

lattice in the mean-field regime [22]. There the goal was to repeat, for our system, the Chirikiov-lzrailev program for Fermi- Pasta -Ulam chain and...define a typical deviation from ergodicity), we introduce a geometric structure— based on the Frobenius or Hilbert-Schmidt inner product—to the space of

Standard deviations of composition measurements in atom probe analyses-Part II: 3D atom probe.

PubMed

Danoix, F; Grancher, G; Bostel, A; Blavette, D

2007-09-01

In a companion paper [F. Danoix, G. Grancher, A. Bostel, D. Blavette, Surf. Interface Anal. this issue (previous paper).], the derivation of variances of the estimates of measured composition, and the underlying hypotheses, have been revisited in the the case of conventional one dimensional (1D) atom probes. In this second paper, we will concentrate on the analytical derivation of the variance when the estimate of composition is obtained from a 3D atom probe. As will be discussed, when the position information is available, compositions can be derived either from constant number of atoms, or from constant volume, blocks. The analytical treatment in the first case is identical to the one developed for conventional 1D instruments, and will not be discussed further in this paper. Conversely, in the second case, the analytical treatment is different, as well as the formula of the variance. In particular, it will be shown that the detection efficiency plays an important role in the determination of the variance.

A new method to measure electron density and effective atomic number using dual-energy CT images

NASA Astrophysics Data System (ADS)

Ramos Garcia, Luis Isaac; Pérez Azorin, José Fernando; Almansa, Julio F.

2016-01-01

The purpose of this work is to present a new method to extract the electron density ({ρ\\text{e}} ) and the effective atomic number (Z eff) from dual-energy CT images, based on a Karhunen-Loeve expansion (KLE) of the atomic cross section per electron. This method was used to calibrate a Siemens Definition CT using the CIRS phantom. The predicted electron density and effective atomic number using 80 kVp and 140 kVp were compared with a calibration phantom and an independent set of samples. The mean absolute deviations between the theoretical and calculated values for all the samples were 1.7 %  ±  0.1 % for {ρ\\text{e}} and 4.1 %  ±  0.3 % for Z eff. Finally, these results were compared with other stoichiometric method. The application of the KLE to represent the atomic cross section per electron is a promising method for calculating {ρ\\text{e}} and Z eff using dual-energy CT images.

Coherent scattering of near-resonant light by a dense, microscopic cloud of cold two-level atoms: Experiment versus theory

NASA Astrophysics Data System (ADS)

Jennewein, Stephan; Brossard, Ludovic; Sortais, Yvan R. P.; Browaeys, Antoine; Cheinet, Patrick; Robert, Jacques; Pillet, Pierre

2018-05-01

We measure the coherent scattering of low-intensity, near-resonant light by a cloud of laser-cooled two-level rubidium atoms with a size comparable to the wavelength of light. We isolate a two-level atomic structure by applying a 300-G magnetic field. We measure both the temporal and the steady-state coherent optical response of the cloud for various detunings of the laser and for atom numbers ranging from 5 to 100. We compare our results to a microscopic coupled-dipole model and to a multimode, paraxial Maxwell-Bloch model. In the low-intensity regime, both models are in excellent agreement, thus validating the Maxwell-Bloch model. Comparing to the data, the models are found in very good agreement for relatively low densities (n /k3≲0.1 ), while significant deviations start to occur at higher density. This disagreement indicates that light scattering in dense, cold atomic ensembles is still not quantitatively understood, even in pristine experimental conditions.

Simultaneous multielement atomic absorption spectrometry with graphite furnace atomization

NASA Astrophysics Data System (ADS)

Harnly, James M.; Miller-Ihli, Nancy J.; O'Haver, Thomas C.

The extended analytical range capability of a simultaneous multielement atomic absorption continuum source spectrometer (SIMAAC) was tested for furnace atomization with respect to the signal measurement mode (peak height and area), the atomization mode (from the wall or from a platform), and the temperature program mode (stepped or ramped atomization). These parameters were evaluated with respect to the shapes of the analytical curves, the detection limits, carry-over contamination and accuracy. Peak area measurements gave more linear calibration curves. Methods for slowing the atomization step heating rate, the use of a ramped temperature program or a platform, produced similar calibration curves and longer linear ranges than atomization with a stepped temperature program. Peak height detection limits were best using stepped atomization from the wall. Peak area detection limits for all atomization modes were similar. Carry-over contamination was worse for peak area than peak height, worse for ramped atomization than stepped atomization, and worse for atomization from a platform than from the wall. Accurate determinations (100 ± 12% for Ca, Cu, Fe, Mn, and Zn in National Bureau of Standards' Standard Reference Materials Bovine Liver 1577 and Rice Flour 1568 were obtained using peak area measurements with ramped atomization from the wall and stepped atomization from a platform. Only stepped atomization from a platform gave accurate recoveries for K. Accurate recoveries, 100 ± 10%, with precisions ranging from 1 to 36 % (standard deviation), were obtained for the determination of Al, Co, Cr, Fe, Mn, Mo, Ni. Pb, V and Zn in Acidified Waters (NBS SRM 1643 and 1643a) using stepped atomization from a platform.

Direct determination of chromium in infant formulas employing high-resolution continuum source electrothermal atomic absorption spectrometry and solid sample analysis.

PubMed

Silva, Arlene S; Brandao, Geovani C; Matos, Geraldo D; Ferreira, Sergio L C

2015-11-01

The present work proposed an analytical method for the direct determination of chromium in infant formulas employing the high-resolution continuum source electrothermal atomic absorption spectrometry combined with the solid sample analysis (SS-HR-CS ET AAS). Sample masses up to 2.0mg were directly weighted on a solid sampling platform and introduced into the graphite tube. In order to minimize the formation of carbonaceous residues and to improve the contact of the modifier solution with the solid sample, a volume of 10 µL of a solution containing 6% (v/v) H2O2, 20% (v/v) ethanol and 1% (v/v) HNO3 was added. The pyrolysis and atomization temperatures established were 1600 and 2400 °C, respectively, using magnesium as chemical modifier. The calibration technique was evaluated by comparing the slopes of calibration curves established using aqueous and solid standards. This test revealed that chromium can be determined employing the external calibration technique using aqueous standards. Under these conditions, the method developed allows the direct determination of chromium with limit of quantification of 11.5 ng g(-1), precision expressed as relative standard deviation (RSD) in the range of 4.0-17.9% (n=3) and a characteristic mass of 1.2 pg of chromium. The accuracy was confirmed by analysis of a certified reference material of tomato leaves furnished by National Institute of Standards and Technology. The method proposed was applied for the determination of chromium in five different infant formula samples. The chromium content found varied in the range of 33.9-58.1 ng g(-1) (n=3). These samples were also analyzed employing ICP-MS. A statistical test demonstrated that there is no significant difference between the results found by two methods. The chromium concentrations achieved are lower than the maximum limit permissible for chromium in foods by Brazilian Legislation. Copyright © 2015. Published by Elsevier B.V.

Determination of atomic-scale chemical composition at semiconductor heteroepitaxial interfaces by high-resolution transmission electron microscopy.

PubMed

Wen, C; Ma, Y J

2018-03-01

The determination of atomic structures and further quantitative information such as chemical compositions at atomic scale for semiconductor defects or heteroepitaxial interfaces can provide direct evidence to understand their formation, modification, and/or effects on the properties of semiconductor films. The commonly used method, high-resolution transmission electron microscopy (HRTEM), suffers from difficulty in acquiring images that correctly show the crystal structure at atomic resolution, because of the limitation in microscope resolution or deviation from the Scherzer-defocus conditions. In this study, an image processing method, image deconvolution, was used to achieve atomic-resolution (∼1.0 Å) structure images of small lattice-mismatch (∼1.0%) AlN/6H-SiC (0001) and large lattice-mismatch (∼8.5%) AlSb/GaAs (001) heteroepitaxial interfaces using simulated HRTEM images of a conventional 300-kV field-emission-gun transmission electron microscope under non-Scherzer-defocus conditions. Then, atomic-scale chemical compositions at the interface were determined for the atomic intermixing and Lomer dislocation with an atomic step by analyzing the deconvoluted image contrast. Furthermore, the effect of dynamical scattering on contrast analysis was also evaluated for differently weighted atomic columns in the compositions. Copyright © 2018 Elsevier Ltd. All rights reserved.

An improved limit on the charge of antihydrogen from stochastic acceleration.

PubMed

Ahmadi, M; Baquero-Ruiz, M; Bertsche, W; Butler, E; Capra, A; Carruth, C; Cesar, C L; Charlton, M; Charman, A E; Eriksson, S; Evans, L T; Evetts, N; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Ishida, A; Jones, S A; Jonsell, S; Kurchaninov, L; Madsen, N; Maxwell, D; McKenna, J T K; Menary, S; Michan, J M; Momose, T; Munich, J J; Nolan, P; Olchanski, K; Olin, A; Povilus, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sacramento, R L; Sameed, M; Sarid, E; Silveira, D M; So, C; Tharp, T D; Thompson, R I; van der Werf, D P; Wurtele, J S; Zhmoginov, A I

2016-01-21

Antimatter continues to intrigue physicists because of its apparent absence in the observable Universe. Current theory requires that matter and antimatter appeared in equal quantities after the Big Bang, but the Standard Model of particle physics offers no quantitative explanation for the apparent disappearance of half the Universe. It has recently become possible to study trapped atoms of antihydrogen to search for possible, as yet unobserved, differences in the physical behaviour of matter and antimatter. Here we consider the charge neutrality of the antihydrogen atom. By applying stochastic acceleration to trapped antihydrogen atoms, we determine an experimental bound on the antihydrogen charge, Qe, of |Q| < 0.71 parts per billion (one standard deviation), in which e is the elementary charge. This bound is a factor of 20 less than that determined from the best previous measurement of the antihydrogen charge. The electrical charge of atoms and molecules of normal matter is known to be no greater than about 10(-21)e for a diverse range of species including H2, He and SF6. Charge-parity-time symmetry and quantum anomaly cancellation demand that the charge of antihydrogen be similarly small. Thus, our measurement constitutes an improved limit and a test of fundamental aspects of the Standard Model. If we assume charge superposition and use the best measured value of the antiproton charge, then we can place a new limit on the positron charge anomaly (the relative difference between the positron and elementary charge) of about one part per billion (one standard deviation), a 25-fold reduction compared to the current best measurement.

Topological vortex formation in a Bose-Einstein condensate under gravitational field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawaguchi, Yuki; Ohmi, Tetsuo; Nakahara, Mikio

2004-10-01

Topological phase imprinting is a unique technique for vortex formation in a Bose-Einstein condensate (BEC) of an alkali-metal gas, in that it does not involve rotation: the BEC is trapped in a quadrupole field with a uniform bias field which is reversed adiabatically leading to vortex formation at the center of the magnetic trap. The scenario has been experimentally verified by Leanhardt et al. employing {sup 23}Na atoms. Recently similar experiments have been conducted by Hirotani et al. in which a BEC of {sup 87}Rb atoms was used. In the latter experiments the authors found that fine-tuning of the fieldmore » reverse time T{sub rev} is required to achieve stable vortex formation. Otherwise, they often observed vortex fragmentation or a condensate without a vortex. It is shown in this paper that this behavior can be attributed to the heavy mass of the Rb atom. The confining potential, which depends on the eigenvalue m{sub B} of the hyperfine spin F along the magnetic field, is now shifted by the gravitational field perpendicular to the vortex line. Then the positions of two weak-field-seeking states with m{sub B}=1 and 2 deviate from each other. This effect is more prominent for BECs with a heavy atomic mass, for which the deviation is greater and, moreover, the Thomas-Fermi radius is smaller. We found, by solving the Gross-Pitaevskii equation numerically, that two condensates interact in a very complicated way leading to fragmentation of vortices, unless T{sub rev} is properly tuned.« less

Torrejon AB, Madrid, Spain. revised uniform summary of surface weather observations (RUSSWO). parts a-f. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1978-10-03

This report is a six-part statistical summary of surface weather observations for Torrejon AB, Madrid Spain. It contains the following parts: (A) Weather Conditions; Atmospheric Phenomena; (B) Precipitation, Snowfall and Snow Depth (daily amounts and extreme values); (C) Surface winds; (D) Ceiling Versus Visibility; Sky Cover; (E) Psychrometric Summaries (daily maximum and minimum temperatures, extreme maximum and minimum temperatures, psychrometric summary of wet-bulb temperature depression versus dry-bulb temperature, means and standard deviations of dry-bulb, wet-bulb and dew-point temperatures and relative humidity); and (F) Pressure Summary (means, standard, deviations, and observation counts of station pressure and sea-level pressure). Data in thismore » report are presented in tabular form, in most cases in percentage frequency of occurrence or cumulative percentage frequency of occurrence tables.« less

Synthesis and characterization of cadmium-calcium hydroxyapatite solid solutions

NASA Astrophysics Data System (ADS)

Zhao, Xin; Zhu, Yi-nian; Dai, Liu-qin

2014-06-01

A series of cadmium-calcium hydroxyapatite solid solutions was prepared by an aqueous precipitation method. By various means, the characterizations confirmed the formation of continuous solid solutions over all ranges of Cd/(Cd+Ca) atomic ratio. In the results, both lattice parameters a and c display slight deviations from Vegard's rule when the Cd/(Cd+Ca) atomic ratio is greater than 0.6. The particles change from smaller acicular to larger hexagonal columnar crystals as the Cd/(Cd+Ca) atomic ratio increases from 0-0.60 to 0.60-1.00. The area of the phosphate peak for symmetric P-O stretching decreases with the increase in Cd/(Cd+Ca) atomic ratio, and the peak disappears when the Cd/(Cd+Ca) atomic ratio is greater than 0.6; the two phosphate peaks of P-O stretching gradually merge together for the Cd/(Cd+Ca) atomic ratio near 0.60. These variations can be explained by a slight tendency of larger Cd ions to occupy M(2) sites and smaller Ca ions to prefer M(1) sites in the structure.

Crystal structure of di-chlorido-{4-[(E)-(meth-oxy-imino-κN)meth-yl]-1,3-thia-zol-2-amine-κN (3)}palladium(II).

PubMed

Dyakonenko, Viktorita V; Zholob, Olga O; Orysyk, Svitlana I; Pekhnyo, Vasily I

2015-01-01

In the title compound, [PdCl2(C5H7N3OS)], the Pd(II) atom adopts a distorted square-planar coordination sphere defined by two N atoms of the bidentate ligand and two Cl atoms. The mean deviation from the coordination plane is 0.029 Å. The methyl group is not coplanar with the plane of the metallacycle [torsion angle C-O-N-C = 20.2 (4)°]. Steric repulsion between the methyl group and atoms of the metallacycle is manifested by shortened intra-molecular H⋯C contacts of 2.27, 2.38 and 2.64 Å, as compared with the sum of the van der Waals radii of 2.87 Å. The amino group participates via one H atom in the formation of an intra-molecular N-H⋯Cl hydrogen bond. In the crystal, the other H atom of the amino group links mol-ecules via bifurcated N-H⋯(Cl,O) hydrogen bonds into chains parallel to [001].

Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects.

PubMed

Titus, Michael S; Rhein, Robert K; Wells, Peter B; Dodge, Philip C; Viswanathan, Gopal Babu; Mills, Michael J; Van der Ven, Anton; Pollock, Tresa M

2016-12-01

It has long been known that solute segregation at crystalline defects can have profound effects on material properties. Nevertheless, quantifying the extent of solute segregation at nanoscale defects has proven challenging due to experimental limitations. A combined experimental and first-principles approach has been used to study solute segregation at extended intermetallic phases ranging from 4 to 35 atomic layers in thickness. Chemical mapping by both atom probe tomography and high-resolution scanning transmission electron microscopy demonstrates a markedly different composition for the 4-atomic-layer-thick phase, where segregation has occurred, compared to the approximately 35-atomic-layer-thick bulk phase of the same crystal structure. First-principles predictions of bulk free energies in conjunction with direct atomistic simulations of the intermetallic structure and chemistry demonstrate the breakdown of bulk thermodynamics at nanometer dimensions and highlight the importance of symmetry breaking due to the proximity of interfaces in determining equilibrium properties.

Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects

PubMed Central

Titus, Michael S.; Rhein, Robert K.; Wells, Peter B.; Dodge, Philip C.; Viswanathan, Gopal Babu; Mills, Michael J.; Van der Ven, Anton; Pollock, Tresa M.

2016-01-01

It has long been known that solute segregation at crystalline defects can have profound effects on material properties. Nevertheless, quantifying the extent of solute segregation at nanoscale defects has proven challenging due to experimental limitations. A combined experimental and first-principles approach has been used to study solute segregation at extended intermetallic phases ranging from 4 to 35 atomic layers in thickness. Chemical mapping by both atom probe tomography and high-resolution scanning transmission electron microscopy demonstrates a markedly different composition for the 4–atomic-layer–thick phase, where segregation has occurred, compared to the approximately 35–atomic-layer–thick bulk phase of the same crystal structure. First-principles predictions of bulk free energies in conjunction with direct atomistic simulations of the intermetallic structure and chemistry demonstrate the breakdown of bulk thermodynamics at nanometer dimensions and highlight the importance of symmetry breaking due to the proximity of interfaces in determining equilibrium properties. PMID:28028543

(2E,5E)-2,5-Bis(4-hy­droxy-3-meth­oxy­benzyl­idene)cyclo­penta­none ethanol monosolvate

PubMed Central

Da’i, Muhammad; Yanuar, Arry; Meiyanto, Edy; Jenie, Umar Anggara; Supardjan, Amir Margono

2013-01-01

In the title structure, C21H20O5·C2H5OH, the curcumine-type mol­ecule has a double E conformation for the two benzyl­idene double bonds [C=C = 1.342 (4) and 1.349 (4) Å] and is nearly planar with respect to the non-H atoms (r.m.s. deviation from planarity = 0.069 Å). The two phenolic OH groups form bifurcated hydrogen bonds with intra­molecular branches to adjacent meth­oxy O atoms and inter­molecular branches to either a neighbouring mol­ecule or an ethanol solvent mol­ecule. The ethanol O atom donates a hydrogen bond to the keto O atom. These hydrogen bonds link the constituents into layers parallel to (101) in the crystal structure. PMID:23634071

Selective determination of arsenic(III) and arsenic(V) with ammonium pyrrolidinedithiocarbamate, sodium diethyldithiocarbamate and dithizone by means of flameless atomic-absorption spectrophotometry with a carbon-tube atomizer.

PubMed

Kamada, T

The extraction behaviour of arsenic(III) and arsenic(V) with ammonium pyrrolidinedithiocarbamate, sodium diethyldithiocarbamate and dithizone in organic solvents has been investigated by means of nameless atomic-absorption spectrophotometry with a carbon-tube atomizer. The selective extraction of arsenic(III) and differential determination of arsenic(III) and arsenic(V) have been developed. With ammonium pyrrolidinedithiocarbamate and methyl isobutyl ketone or nitrobenzene, when the aqueous phase/solvent volume ratio is 5 and the injection volume in the carbon tube is 20 mul, the sensitivities for 1% absorption are 0.4 and 0.5 part per milliard of arsenic, respectively. The relative standard deviations are ca. 3%. Interference by many metal ions can be prevented by masking with EDTA. The proposed methods are applied satisfactorily for determination of As(III) and As(V) in various types of water.

Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

PubMed

Vyboishchikov, Sergei F

2016-12-05

We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be 2+ , and Ne atoms. The variation of the correlation energy with the confinement radius R c is relatively small for the He, Be 2+ , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small R c . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing R c . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small R c . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Chemical experiments with superheavy elements.

PubMed

Türler, Andreas

2010-01-01

Unnoticed by many chemists, the Periodic Table of the Elements has been extended significantly in the last couple of years and the 7th period has very recently been completed with eka-Rn (element 118) currently being the heaviest element whose synthesis has been reported. These 'superheavy' elements (also called transactinides with atomic number > or = 104 (Rf)) have been artificially synthesized in fusion reactions at accelerators in minute quantities of a few single atoms. In addition, all isotopes of the transactinide elements are radioactive and decay with rather short half-lives. Nevertheless, it has been possible in some cases to investigate experimentally chemical properties of transactinide elements and even synthesize simple compounds. The experimental investigation of superheavy elements is especially intriguing, since theoretical calculations predict significant deviations from periodic trends due to the influence of strong relativistic effects. In this contribution first experiments with hassium (Hs, atomic number 108), copernicium (Cn, atomic number 112) and element 114 (eka-Pb) are reviewed.

Nonmonotonic velocity dependence of atomic friction.

PubMed

Reimann, Peter; Evstigneev, Mykhaylo

2004-12-03

We propose a theoretical model for friction force microscopy experiments with special emphasis on the realistic description of dissipation and inertia effects. Its main prediction is a nonmonotonic dependence of the friction force upon the sliding velocity of the atomic force microscope tip relative to an atomically flat surface. The region around the force maximum can be approximately described by a universal scaling law and should be observable under experimentally realistic conditions.

EPRB Gedankenexperiment and Entanglement with Classical Light Waves

NASA Astrophysics Data System (ADS)

Rashkovskiy, Sergey A.

2018-06-01

In this article we show that results similar to those of the Einstein-Podolsky-Rosen-Bohm (EPRB) Gedankenexperiment and entanglement of photons can be obtained using weak classical light waves if we take into account the discrete (atomic) structure of the detectors and a specific nature of the light-atom interaction. We show that the CHSH (Clauser, Horne, Shimony, and Holt) criterion in the EPRB Gedankenexperiment with classical light waves can exceed not only the maximum value SHV=2 that is predicted by the local hidden-variable theories but also the maximum value S_{QM} = 2√2 predicted by quantum mechanics.

The response of ionization chambers to relativistic heavy nuclei

NASA Technical Reports Server (NTRS)

Newport, B. J.; Stone, E. C.; Waddington, C. J.; Binns, W. R.; Fixsen, D. J.; Garrard, T. L.; Grimm, G.; Israel, M. H.; Klarmann, J.

1985-01-01

As part of a recent calibration at the LBL Bevalac for the Heavy Nuclei Experiment on HEAO-3, the response of a set of laboratory ionization chambers were compared to beams of 26Fe, 36 Kr, 54Xe, 67 Ho, and 79 Au nuclei at maximum energies ranging from 1666 MeV/amu for Fe to 1049 MeV/amu for Au. The response of these chambers shows a significant deviation from the expected energy dependence, but only a slight deviation from Z squared scaling.

Atomic clocks for geodesy.

PubMed

Mehlstäubler, Tanja E; Grosche, Gesine; Lisdat, Christian; Schmidt, Piet O; Denker, Heiner

2018-06-01

We review experimental progress on optical atomic clocks and frequency transfer, and consider the prospects of using these technologies for geodetic measurements. Today, optical atomic frequency standards have reached relative frequency inaccuracies below 10 -17 , opening new fields of fundamental and applied research. The dependence of atomic frequencies on the gravitational potential makes atomic clocks ideal candidates for the search for deviations in the predictions of Einstein's general relativity, tests of modern unifying theories and the development of new gravity field sensors. In this review, we introduce the concepts of optical atomic clocks and present the status of international clock development and comparison. Besides further improvement in stability and accuracy of today's best clocks, a large effort is put into increasing the reliability and technological readiness for applications outside of specialized laboratories with compact, portable devices. With relative frequency uncertainties of 10 -18 , comparisons of optical frequency standards are foreseen to contribute together with satellite and terrestrial data to the precise determination of fundamental height reference systems in geodesy with a resolution at the cm-level. The long-term stability of atomic standards will deliver excellent long-term height references for geodetic measurements and for the modelling and understanding of our Earth.

Atomic fountain clock with very high frequency stability employing a pulse-tube-cryocooled sapphire oscillator.

PubMed

Takamizawa, Akifumi; Yanagimachi, Shinya; Tanabe, Takehiko; Hagimoto, Ken; Hirano, Iku; Watabe, Ken-ichi; Ikegami, Takeshi; Hartnett, John G

2014-09-01

The frequency stability of an atomic fountain clock was significantly improved by employing an ultra-stable local oscillator and increasing the number of atoms detected after the Ramsey interrogation, resulting in a measured Allan deviation of 8.3 × 10(-14)τ(-1/2)). A cryogenic sapphire oscillator using an ultra-low-vibration pulse-tube cryocooler and cryostat, without the need for refilling with liquid helium, was applied as a local oscillator and a frequency reference. High atom number was achieved by the high power of the cooling laser beams and optical pumping to the Zeeman sublevel m(F) = 0 employed for a frequency measurement, although vapor-loaded optical molasses with the simple (001) configuration was used for the atomic fountain clock. The resulting stability is not limited by the Dick effect as it is when a BVA quartz oscillator is used as the local oscillator. The stability reached the quantum projection noise limit to within 11%. Using a combination of a cryocooled sapphire oscillator and techniques to enhance the atom number, the frequency stability of any atomic fountain clock, already established as primary frequency standard, may be improved without opening its vacuum chamber.

Atomic clocks for geodesy

NASA Astrophysics Data System (ADS)

Mehlstäubler, Tanja E.; Grosche, Gesine; Lisdat, Christian; Schmidt, Piet O.; Denker, Heiner

2018-06-01

We review experimental progress on optical atomic clocks and frequency transfer, and consider the prospects of using these technologies for geodetic measurements. Today, optical atomic frequency standards have reached relative frequency inaccuracies below 10‑17, opening new fields of fundamental and applied research. The dependence of atomic frequencies on the gravitational potential makes atomic clocks ideal candidates for the search for deviations in the predictions of Einstein’s general relativity, tests of modern unifying theories and the development of new gravity field sensors. In this review, we introduce the concepts of optical atomic clocks and present the status of international clock development and comparison. Besides further improvement in stability and accuracy of today’s best clocks, a large effort is put into increasing the reliability and technological readiness for applications outside of specialized laboratories with compact, portable devices. With relative frequency uncertainties of 10‑18, comparisons of optical frequency standards are foreseen to contribute together with satellite and terrestrial data to the precise determination of fundamental height reference systems in geodesy with a resolution at the cm-level. The long-term stability of atomic standards will deliver excellent long-term height references for geodetic measurements and for the modelling and understanding of our Earth.

MetaMQAP: a meta-server for the quality assessment of protein models.

PubMed

Pawlowski, Marcin; Gajda, Michal J; Matlak, Ryszard; Bujnicki, Janusz M

2008-09-29

Computational models of protein structure are usually inaccurate and exhibit significant deviations from the true structure. The utility of models depends on the degree of these deviations. A number of predictive methods have been developed to discriminate between the globally incorrect and approximately correct models. However, only a few methods predict correctness of different parts of computational models. Several Model Quality Assessment Programs (MQAPs) have been developed to detect local inaccuracies in unrefined crystallographic models, but it is not known if they are useful for computational models, which usually exhibit different and much more severe errors. The ability to identify local errors in models was tested for eight MQAPs: VERIFY3D, PROSA, BALA, ANOLEA, PROVE, TUNE, REFINER, PROQRES on 8251 models from the CASP-5 and CASP-6 experiments, by calculating the Spearman's rank correlation coefficients between per-residue scores of these methods and local deviations between C-alpha atoms in the models vs. experimental structures. As a reference, we calculated the value of correlation between the local deviations and trivial features that can be calculated for each residue directly from the models, i.e. solvent accessibility, depth in the structure, and the number of local and non-local neighbours. We found that absolute correlations of scores returned by the MQAPs and local deviations were poor for all methods. In addition, scores of PROQRES and several other MQAPs strongly correlate with 'trivial' features. Therefore, we developed MetaMQAP, a meta-predictor based on a multivariate regression model, which uses scores of the above-mentioned methods, but in which trivial parameters are controlled. MetaMQAP predicts the absolute deviation (in Angströms) of individual C-alpha atoms between the model and the unknown true structure as well as global deviations (expressed as root mean square deviation and GDT_TS scores). Local model accuracy predicted by MetaMQAP shows an impressive correlation coefficient of 0.7 with true deviations from native structures, a significant improvement over all constituent primary MQAP scores. The global MetaMQAP score is correlated with model GDT_TS on the level of 0.89. Finally, we compared our method with the MQAPs that scored best in the 7th edition of CASP, using CASP7 server models (not included in the MetaMQAP training set) as the test data. In our benchmark, MetaMQAP is outperformed only by PCONS6 and method QA_556 - methods that require comparison of multiple alternative models and score each of them depending on its similarity to other models. MetaMQAP is however the best among methods capable of evaluating just single models. We implemented the MetaMQAP as a web server available for free use by all academic users at the URL https://genesilico.pl/toolkit/

Ultra-cold 4He atom beams

NASA Astrophysics Data System (ADS)

Mulders, N.; Wyatt, A. F. G.

1994-02-01

It has been shown that it is possible to create ultra-cold 4He atom beams, using a metal film heater covered with a superfluid helium film. The transient behaviour of the atom pulse can be improved significantly by shaping of the heater pulse. The leading edge of more energetic atoms can be suppressed nearly completely, leaving a core of mono-energetic atoms. The maximum number of atoms in the pulse is determined by the amount of helium in the superfluid film on the heater. This seriously limits the ranges of pulse width and energy over which this beam source can be operated. However, these can be increased significantly by using porous gold smoke heaters.

A New Online Calibration Method Based on Lord's Bias-Correction.

PubMed

He, Yinhong; Chen, Ping; Li, Yong; Zhang, Shumei

2017-09-01

Online calibration technique has been widely employed to calibrate new items due to its advantages. Method A is the simplest online calibration method and has attracted many attentions from researchers recently. However, a key assumption of Method A is that it treats person-parameter estimates θ ^ s (obtained by maximum likelihood estimation [MLE]) as their true values θ s , thus the deviation of the estimated θ ^ s from their true values might yield inaccurate item calibration when the deviation is nonignorable. To improve the performance of Method A, a new method, MLE-LBCI-Method A, is proposed. This new method combines a modified Lord's bias-correction method (named as maximum likelihood estimation-Lord's bias-correction with iteration [MLE-LBCI]) with the original Method A in an effort to correct the deviation of θ ^ s which may adversely affect the item calibration precision. Two simulation studies were carried out to explore the performance of both MLE-LBCI and MLE-LBCI-Method A under several scenarios. Simulation results showed that MLE-LBCI could make a significant improvement over the ML ability estimates, and MLE-LBCI-Method A did outperform Method A in almost all experimental conditions.

Evaluation of methods for measuring particulate matter emissions from gas turbines.

PubMed

Petzold, Andreas; Marsh, Richard; Johnson, Mark; Miller, Michael; Sevcenco, Yura; Delhaye, David; Ibrahim, Amir; Williams, Paul; Bauer, Heidi; Crayford, Andrew; Bachalo, William D; Raper, David

2011-04-15

The project SAMPLE evaluated methods for measuring particle properties in the exhaust of aircraft engines with respect to the development of standardized operation procedures for particulate matter measurement in aviation industry. Filter-based off-line mass methods included gravimetry and chemical analysis of carbonaceous species by combustion methods. Online mass methods were based on light absorption measurement or used size distribution measurements obtained from an electrical mobility analyzer approach. Number concentrations were determined using different condensation particle counters (CPC). Total mass from filter-based methods balanced gravimetric mass within 8% error. Carbonaceous matter accounted for 70% of gravimetric mass while the remaining 30% were attributed to hydrated sulfate and noncarbonaceous organic matter fractions. Online methods were closely correlated over the entire range of emission levels studied in the tests. Elemental carbon from combustion methods and black carbon from optical methods deviated by maximum 5% with respect to mass for low to medium emission levels, whereas for high emission levels a systematic deviation between online methods and filter based methods was found which is attributed to sampling effects. CPC based instruments proved highly reproducible for number concentration measurements with a maximum interinstrument standard deviation of 7.5%.

Improved thermal conductivity of TiO2-SiO2 hybrid nanofluid in ethylene glycol and water mixture

NASA Astrophysics Data System (ADS)

Hamid, K. A.; Azmi, W. H.; Nabil, M. F.; Mamat, R.

2017-10-01

The need to study hybrid nanofluid properties such as thermal conductivity has increased recently in order to provide better understanding on nanofluid thermal properties and behaviour. Due to its ability to improve heat transfer compared to conventional heat transfer fluids, nanofluids as a new coolant fluid are widely investigated. This paper presents the thermal conductivity of TiO2-SiO2 nanoparticles dispersed in ethylene glycol (EG)-water. The TiO2-SiO2 hybrid nanofluids is measured for its thermal conductivity using KD2 Pro Thermal Properties Analyzer for concentration ranging from 0.5% to 3.0% and temperature of 30, 50 and 70°C. The results show that the increasing in concentration and temperature lead to enhancement in thermal conductivity at range of concentration studied. The maximum enhancement is found to be 22.1% at concentration 3.0% and temperature 70°C. A new equation is proposed based on the experiment data and found to be in good agreement where the average deviation (AD), standard deviation (SD) and maximum deviation (MD) are 1.67%, 1.66% and 5.13%, respectively.

Identification of "ever-cropped" land (1984-2010) using Landsat annual maximum NDVI image composites: Southwestern Kansas case study.

PubMed

Maxwell, Susan K; Sylvester, Kenneth M

2012-06-01

A time series of 230 intra- and inter-annual Landsat Thematic Mapper images was used to identify land that was ever cropped during the years 1984 through 2010 for a five county region in southwestern Kansas. Annual maximum Normalized Difference Vegetation Index (NDVI) image composites (NDVI(ann-max)) were used to evaluate the inter-annual dynamics of cropped and non-cropped land. Three feature images were derived from the 27-year NDVI(ann-max) image time series and used in the classification: 1) maximum NDVI value that occurred over the entire 27 year time span (NDVI(max)), 2) standard deviation of the annual maximum NDVI values for all years (NDVI(sd)), and 3) standard deviation of the annual maximum NDVI values for years 1984-1986 (NDVI(sd84-86)) to improve Conservation Reserve Program land discrimination.Results of the classification were compared to three reference data sets: County-level USDA Census records (1982-2007) and two digital land cover maps (Kansas 2005 and USGS Trends Program maps (1986-2000)). Area of ever-cropped land for the five counties was on average 11.8 % higher than the area estimated from Census records. Overall agreement between the ever-cropped land map and the 2005 Kansas map was 91.9% and 97.2% for the Trends maps. Converting the intra-annual Landsat data set to a single annual maximum NDVI image composite considerably reduced the data set size, eliminated clouds and cloud-shadow affects, yet maintained information important for discriminating cropped land. Our results suggest that Landsat annual maximum NDVI image composites will be useful for characterizing land use and land cover change for many applications.

On the crystal structure of Cr2N precipitates in high-nitrogen austenitic stainless steel. III. Neutron diffraction study on the ordered Cr2N superstructure.

PubMed

Lee, Tae-Ho; Kim, Sung-Joon; Shin, Eunjoo; Takaki, Setsuo

2006-12-01

The ordered structure of Cr(2)N precipitates in high-nitrogen austenitic steel was investigated utilizing high-resolution neutron powder diffractometry (HRPD). On the basis of the Rietveld refinement of neutron diffraction patterns, the ordered Cr2N superstructure was confirmed to be trigonal (space group P31m), with lattice parameters a=4.800 (4) and c=4.472 (5) A, as suggested in previous transmission electron microscopy studies [Lee, Oh, Han, Lee, Kim & Takaki (2005). Acta Cryst. B61, 137-144; Lee, Kim & Takaki (2006). Acta Cryst. B62, 190-196]. The occupancies of the N atoms in four crystallographic sites [1(a), 1(b), 2(d) and 2(c) Wyckoff sites] were determined to be 1.00 (5), 0.0, 0.74 (9) and 0.12 (3), respectively, reflecting a partial disordering of N atoms along the c axis. The position of the metal atom was specified to be x=0.346 (8) and z=0.244 (6), corresponding to a deviation from the ideal position (x=0.333 and z=0.250). This deviation caused the ((1/3 1/3)(0))-type superlattice reflection to appear. A comparison between the ideal and measured crystal structures of Cr2N was performed using a computer simulation of selected-area diffraction patterns.

Morphology dependent near-field response in atomistic plasmonic nanocavities.

PubMed

Chen, Xing; Jensen, Lasse

2018-06-21

In this work we examine how the atomistic morphologies of plasmonic dimers control the near-field response by using an atomistic electrodynamics model. At large separations, the field enhancement in the junction follows a simple inverse power law as a function of the gap separation, which agrees with classical antenna theory. However, when the separations are smaller than 0.8 nm, the so-called quantum size regime, the field enhancement is screened and thus deviates from the simple power law. Our results show that the threshold distance for the deviation depends on the specific morphology of the junction. The near field in the junction can be localized to an area of less than 1 nm2 in the presence of an atomically sharp tip, but the separation distances leading to a large confinement of near field depend strongly on the specific atomistic configuration. More importantly, the highly confined fields lead to large field gradients particularly in a tip-to-surface junction, which indicates that such a plasmonic structure favors observing strong field gradient effects in near-field spectroscopy. We find that for atomically sharp tips the field gradient becomes significant and depends strongly on the local morphology of a tip. We expect our findings to be crucial for understanding the origin of high-resolution near-field spectroscopy and for manipulating optical cavities through atomic structures in the strongly coupled plasmonic systems.

Synthesis and application of ion-imprinted polymer nanoparticles for the extraction and preconcentration of mercury in water and food samples employing cold vapor atomic absorption spectrometry.

PubMed

Roushani, Mahmoud; Abbasi, Shahryar; Khani, Hossein

2015-09-01

We describe a nanosized Hg(II)-imprinted polymer that was prepared from methacrylic acid as functional monomer, ethyleneglycol dimethacrylate as cross-linker, 2,2'-azobisisobutyronitrile (AIBN) as radical initiator, 2, 2'-di pyrydyl amine as a specific ligand, and Hg (II) as the template ions by precipitation polymerization method in methanol as the progeny solvent. Batch adsorption experiments were carried out as a function of pH, Hg (II) imprinted polymer amount, adsorption and desorption time, volume, and concentration of eluent. The synthesized polymer particles were characterized physically and morphologically by using infrared spectroscopy, thermogravimetric analysis, X-ray diffraction, and scanning electron microscopic techniques. The maximum adsorption capacity of the ion-imprinted and non-imprinted sorbent was 27.96 and 7.89 mg g(-1), respectively. Under optimal conditions, the detection limit for mercury was 0.01 μg L(-1) and the relative standard deviation was 3.2 % (n = 6) at the 1.00 μg L(-1). The procedure was applied to determination of mercury in fish and water samples with satisfactory results.

Limits in measurements of contact lens surface profile using atomic force microscopy.

PubMed

Brygoła, Rafał; Sęk, Sławomir; Sokołowski, Maciej; Kowalczyk-Hernández, Marek; Pniewski, Jacek

2018-05-01

In the paper the results of AFM surface profile measurements of seven new long-wear contact lenses (CL) available in Poland are presented. Calculated statistical roughness parameters are shown, namely standard deviation (RMS), mean roughness, maximum difference between peak and valley, skewness, and kurtosis. It is demonstrated that CLs manufactured using recent methods, such as two-stage polimerisation or extending silicon chains exhibit small RMS, less than 10 nm, in comparison with older generation CLs which maintains RMS on the level of tens of nanometers. Then, a comparison of results obtained using a typical silicon tip and a silicon tip covered with alkylsilane is also demonstrated. As a result, roughness parameters, such as RMS, are higher for the case of alkylsilane-coated tip than for a typical silicon tip, 8.39 ± 0.16 nm vs. 6.22 ± 0.9 nm, which leads to the conclusion that the proper choice of the tip material significantly influences the outcome of the experiment. Finally, the reliability and limits of such measurements are discussed. Copyright © 2018 Elsevier B.V. All rights reserved.

Dielectric function, critical points, and Rydberg exciton series of WSe2 monolayer.

PubMed

Diware, M S; Ganorkar, S P; Park, K; Chegal, W; Cho, H M; Cho, Y J; Kim, Y D; Kim, H

2018-06-13

The complex dielectric function ([Formula: see text]) of WSe 2 monolayer grown by atomic layer deposition is investigated using spectroscopic ellipsometry. Band structure parameters are obtained by standard line-shape analysis of the second-energy-derivative of [Formula: see text] spectra. The fundamental band gap is observed at 2.26 eV, corresponds to transition between valence band (VB) maximum at the K point and conduction band (CB) minimum at Q point in the Brillouin zone (BZ). Two strong so-called A and B excitonic peaks in [Formula: see text] spectra originate from vertical transitions from spin-orbit split (0.43 eV) VB to CB at K point of the BZ. Binding energies of A and B exactions are 0.71 and 0.28 eV, respectively. Well resolved five excited excitons states has been detected within the spectral region between A and B. Energy profile of the Rydberg series shows significant deviation from the hydrogenic behavior, discussed in connection with the 2D hydrogen model. Results presented here will improve our understanding about the optical response of 2D materials and will help to design better optoelectronic applications and validate theoretical considerations.

Dielectric function, critical points, and Rydberg exciton series of WSe2 monolayer

NASA Astrophysics Data System (ADS)

Diware, M. S.; Ganorkar, S. P.; Park, K.; Chegal, W.; Cho, H. M.; Cho, Y. J.; Kim, Y. D.; Kim, H.

2018-06-01

The complex dielectric function () of WSe2 monolayer grown by atomic layer deposition is investigated using spectroscopic ellipsometry. Band structure parameters are obtained by standard line-shape analysis of the second-energy-derivative of spectra. The fundamental band gap is observed at 2.26 eV, corresponds to transition between valence band (VB) maximum at the K point and conduction band (CB) minimum at Q point in the Brillouin zone (BZ). Two strong so-called A and B excitonic peaks in spectra originate from vertical transitions from spin–orbit split (0.43 eV) VB to CB at K point of the BZ. Binding energies of A and B exactions are 0.71 and 0.28 eV, respectively. Well resolved five excited excitons states has been detected within the spectral region between A and B. Energy profile of the Rydberg series shows significant deviation from the hydrogenic behavior, discussed in connection with the 2D hydrogen model. Results presented here will improve our understanding about the optical response of 2D materials and will help to design better optoelectronic applications and validate theoretical considerations.

Real-time spectro-ellipsometric approach to distinguish between two-dimensional Ge layer growth and Ge dot formation on SiO2 substrates

NASA Astrophysics Data System (ADS)

Akazawa, Housei

2018-04-01

Morphological evolution of Ge layers on SiO2 substrates grown by photo-excited chemical vapor deposition from GeH4 was monitored in real time by recording (Ψ, Δ) angles of spectroscopic ellipsometry and ex-situ analyzed by atomic force microscopy (AFM). Distinct Ψ-Δ trajectory shapes were demonstrated to discriminate the two-dimensional (2D) and three-dimensional (3D) growth modes. While the trajectory of 2D growth is characterized by a one-turn spiral, that of 3D growth consisted of three sections corresponding to initial wetting of the SiO2 surface, creation of nucleation centers, and dot growth. The critical point where the system turns into 2D or 3D growth can be in situ identified in terms of the directions of the Ψ-Δ trajectories. AFM images revealed characteristic changes in the microstructure, including self-assembling dots and dots merging with one another. While the root-mean-square surface roughness increased linearly against film thickness, the maximum peak-to-valley height deviated once from linear dependence and later returned back to it, which reflected coarsening of dots and embedding of valleys between dots.

Surface tension estimation of high temperature melts of the binary alloys Ag-Au

NASA Astrophysics Data System (ADS)

Dogan, Ali; Arslan, Hüseyin

2017-11-01

Surface tension calculation of the binary alloys Ag-Au at the temperature of 1381 K, where Ag and Au have similar electronic structures and their atomic radii are comparable, are carried out in this study using several equations over entire composition range of Au. Apparently, the deviations from ideality of the bulk solutions, such as activities of Ag and Au are small and the maximum excess Gibbs free energy of mixing of the liquid phase is for instance -4500 J/mol at XAu = 0.5. Besides, the results obtained in Ag-Au alloys that at a constant temperature the surface tension increases with increasing composition while the surface tension decreases as the temperature increases for entire composition range of Au. Although data about surface tension of the Ag-Au alloy are limited, it was possible to make a comparison for the calculated results for the surface tension in this study with the available experimental data. Taken together, the average standard error analysis that especially the improved Guggenheim model in the other models gives the best agreement along with the experimental results at temperature 1383 K although almost all models are mutually in agreement with the other one.

High performance preconcentration of inorganic Se species by dispersive micro-solid phase extraction with a nanosilica-ionic liquid hybrid material

NASA Astrophysics Data System (ADS)

Llaver, Mauricio; Coronado, Eduardo A.; Wuilloud, Rodolfo G.

2017-12-01

A highly sensitive and efficient dispersive micro-solid phase extraction (D-μ-SPE) method was developed for inorganic Se speciation analysis. A novel ionic liquid (IL)-nanomaterial hybrid consisting of 1-dodecyl-3-methylimidazolium bromide-functionalized nanosilica was used for the efficient retention of Se(IV) complexed with ammonium pyrrolidine dithiocarbamate, followed by elution with an ethyl acetate/Triton X-114 mixture and determination by electrothermal atomic absorption spectroscopy. The Se(VI) species was selectively determined by difference between total inorganic Se and Se(IV) after pre-reduction. The IL-nanomaterial hybrid was characterized by Fourier transform infrared spectroscopy and transmission electronic microscopy. Likewise, Se(IV) sorption capacity of the retention material and maximum amount of IL loaded on its surface were determined. Several factors concerning the functionalization, extraction and elution steps were optimized, yielding a 100% extraction efficiency for Se(IV) under optimal conditions. A limit of detection of 1.1 ng L- 1, a relative standard deviation of 5.7% and a 110-fold enhancement factor were obtained. The D-μ-SPE method was successfully applied to several water samples from different origins and compositions, including rain, tap, underground, river and sea.

2-Amino-4,6-dimethyl­pyrimidin-1-ium chloride

PubMed Central

Hu, Hui-Ling; Yeh, Chun-Wei

2012-01-01

In the title compound, C6H10N3 +·Cl−, the cation is essentially planar with an r.m.s. deviations of the fitted atoms of 0.008 Å. In the crystal, adjacent ions are linked by weak N—H⋯Cl hydrogen bonds involving the pyrimidine and amine N atoms, forming a three-dimensional network. C—H⋯π inter­actions between the methyl and pyrimidine groups and π–π stacking [centroid–centroid distance = 3.474 (1) Å] between parallel pyrimidine ring systems are also observed. PMID:23476204

Hexaaqua­cobalt(II) bis­[4-(pyridin-2-yl­meth­oxy)benzoate] dihydrate

PubMed Central

Zhang, Li-Wei; Gao, Shan; Ng, Seik Weng

2011-01-01

The CoII atom in the title salt, [Co(H2O)6](C13H10NO3)2·2H2O, lies on a center of inversion in an octa­hedron of water mol­ecules. The cations, anions and uncoordinated water mol­ecules are linked by O—H⋯O and O—H⋯N hydrogen bonds into a three-dimensional network. The anion is essentially planar, with an r.m.s. deviation of all non-H atoms of 0.066 Å. PMID:22219767

Effect of visuospatial neglect on spatial navigation and heading after stroke.

PubMed

Aravind, Gayatri; Lamontagne, Anouk

2017-06-09

Visuospatial neglect (VSN) impairs the control of locomotor heading in post-stroke individuals, which may affect their ability to safely avoid moving objects while walking. We aimed to compare VSN+ and VSN- stroke individuals in terms of changes in heading and head orientation in space while avoiding obstacles approaching from different directions and reorienting toward the final target. Stroke participants with VSN (VSN+) and without VSN (VSN-) walked in a virtual environment avoiding obstacles that approached contralesionally, head-on or ipsilesionally. Measures of obstacle avoidance (onset-of-heading change, maximum mediolateral deviation) and target alignment (heading and head-rotation errors with respect to target) were compared across groups and obstacle directions. In total, 26 participants with right-hemisphere stroke participated (13 VSN+ and 13 VSN-; 24 males; mean age 60.3 years, range 48 to 72 years). A larger proportion of VSN+ (75%) than VSN- (38%) participants collided with contralesional and head-on obstacles. For VSN- participants, deviating to the same side as the obstacle was a safe strategy to avoid diagonal obstacles and deviating to the opposite-side led to occasional collisions. VSN+ participants deviated ipsilesionally, displaying same-side and opposite-side strategies for ipsilesional and contralesional obstacles, respectively. Overall, VSN+ participants showed greater distances at onset-of-heading change, smaller maximum mediolateral deviation and larger errors in target alignment as compared with VSN- participants. The ipsilesional bias arising from VSN influences the modulation of heading in response to obstacles and, along with the adoption of the "riskier" strategies, contribute to the higher number colliders and poor goal-directed walking abilities in stroke survivors with VSN. Future research should focus on developing assessment and training tools for complex locomotor tasks such as obstacle avoidance in this population. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Analysis of Etched CdZnTe Substrates

NASA Astrophysics Data System (ADS)

Benson, J. D.; Bubulac, L. O.; Jaime-Vasquez, M.; Lennon, C. M.; Arias, J. M.; Smith, P. J.; Jacobs, R. N.; Markunas, J. K.; Almeida, L. A.; Stoltz, A.; Wijewarnasuriya, P. S.; Peterson, J.; Reddy, M.; Jones, K.; Johnson, S. M.; Lofgreen, D. D.

2016-09-01

State-of-the-art as-received (112)B CdZnTe substrates have been examined for surface impurity contamination and polishing residue. Two 4 cm × 4 cm and one 6 cm × 6 cm (112)B state-of-the-art as-received CdZnTe wafers were analyzed. A maximum surface impurity concentration of Al = 1.7 × 1015 atoms cm-2, Si = 3.7 × 1013 atoms cm-2, Cl = 3.12 × 1015 atoms cm-2, S = 1.7 × 1014 atoms cm-2, P = 1.1 × 1014 atoms cm-2, Fe = 1.0 × 1013 atoms cm-2, Br = 1.2 × 1014 atoms cm-2, and Cu = 4 × 1012 atoms cm-2 was observed on the as-received CdZnTe wafers. CdZnTe particulates and residual SiO2 polishing grit were observed on the surface of the as-received (112)B CdZnTe substrates. The polishing grit/CdZnTe particulate density on CdZnTe wafers was observed to vary across a 6 cm × 6 cm wafer from ˜4 × 107 cm-2 to 2.5 × 108 cm-2. The surface impurity and damage layer of the (112)B CdZnTe wafers dictate that a molecular beam epitaxy (MBE) preparation etch is required. The contamination for one 4 cm × 4 cm and one 6 cm × 6 cm CdZnTe wafer after a standard MBE Br:methanol preparation etch procedure was also analyzed. A maximum surface impurity concentration of Al = 2.4 × 1015 atoms cm-2, Si = 4.0 × 1013 atoms cm-2, Cl = 7.5 × 1013 atoms cm-2, S = 4.4 × 1013 atoms cm-2, P = 9.8 × 1013 atoms cm-2, Fe = 1.0 × 1013 atoms cm-2, Br = 2.9 × 1014 atoms cm-2, and Cu = 5.2 × 1012 atoms cm-2 was observed on the MBE preparation-etched CdZnTe wafers. The MBE preparation-etched surface contamination consists of Cd(Zn)Te particles/flakes. No residual SiO2 polishing grit was observed on the (112)B surface.

Crystal structure of N-(3-chloro-1-methyl-1H-indazol-5-yl)-4-meth­oxy­benzene­sulfonamide

PubMed Central

Chicha, Hakima; Rakib, El Mostapha; Gamouh, Ahmed; Saadi, Mohamed; El Ammari, Lahcen

2014-01-01

In the title compound, C15H14ClN3O3S, the dihedral angle between the planes of the indazole ring system (r.m.s. deviation = 0.007 Å) and the benzene ring is 89.05 (7)°. The meth­oxy C atom deviates from its attached ring by 0.196 (3) Å. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) loops. The dimers are connected into [010] chains by C—H⋯O inter­actions. PMID:25309293

Accuracy of a method based on atomic absorption spectrometry to determine inorganic arsenic in food: Outcome of the collaborative trial IMEP-41.

PubMed

Fiamegkos, I; Cordeiro, F; Robouch, P; Vélez, D; Devesa, V; Raber, G; Sloth, J J; Rasmussen, R R; Llorente-Mirandes, T; Lopez-Sanchez, J F; Rubio, R; Cubadda, F; D'Amato, M; Feldmann, J; Raab, A; Emteborg, H; de la Calle, M B

2016-12-15

A collaborative trial was conducted to determine the performance characteristics of an analytical method for the quantification of inorganic arsenic (iAs) in food. The method is based on (i) solubilisation of the protein matrix with concentrated hydrochloric acid to denature proteins and allow the release of all arsenic species into solution, and (ii) subsequent extraction of the inorganic arsenic present in the acid medium using chloroform followed by back-extraction to acidic medium. The final detection and quantification is done by flow injection hydride generation atomic absorption spectrometry (FI-HG-AAS). The seven test items used in this exercise were reference materials covering a broad range of matrices: mussels, cabbage, seaweed (hijiki), fish protein, rice, wheat, mushrooms, with concentrations ranging from 0.074 to 7.55mgkg(-1). The relative standard deviation for repeatability (RSDr) ranged from 4.1 to 10.3%, while the relative standard deviation for reproducibility (RSDR) ranged from 6.1 to 22.8%. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

Crystal structure of triaquamaleatostrontium(II) monohydrate, [Sr(C{sub 4}H{sub 2}O{sub 4})(OH{sub 2}{sub 3}) {center_dot}] H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diaz de Delgado, G.; Parra, P.P.; Briceno, A.

1995-05-01

(Sr(C{sub 4}H{sub 2}O{sub 4})(OH{sub 2}{sub 3}) {center_dot} H{sub 2}O is monoclinic, P2{sub 1}/n, with a = 11.476(2), b = 7.027(1), c = 12.344(2) {angstrom}, {beta} = 115.74(3){degrees}, V= 896.67 {angstrom}{sup 3}, Z = 4. The Sr atom is surrounded by nine oxygen atoms which come from four different maleate anions and three water molecules. The Sr-O distances range from 2.546(2) to 2.808(2) {angstrom}. The C-O distances are equal within the standard deviation 1.263(3) to 1.258(3) {angstrom}). In the maleate anion, the planes that contain the carboxylate groups form an angle of 74.44(9){degrees}. Both carboxylate groups deviate significantly from planarity. Themore » different coordination modes of the carboxylate group and the extensive hydrogen bonding present are responsible for the polymeric nature of the structure.« less

Using the Deep Space Atomic Clock for Navigation and Science.

PubMed

Ely, Todd A; Burt, Eric A; Prestage, John D; Seubert, Jill M; Tjoelker, Robert L

2018-06-01

Routine use of one-way radiometric tracking for deep space navigation and radio science is not possible today because spacecraft frequency and time references that use state-of-the-art ultrastable oscillators introduce errors from their intrinsic drift and instability on timescales past 100 s. The Deep Space Atomic Clock (DSAC), currently under development as a NASA Technology Demonstration Mission, is an advanced prototype of a space-flight suitable, mercury-ion atomic clock that can provide an unprecedented frequency and time stability in a space-qualified clock. Indeed, the ground-based results of the DSAC space demonstration unit have already achieved an Allan deviation of at one day; space performance on this order will enable the use of one-way radiometric signals for deep space navigation and radio science.

2-Amino-5-chloro-pyrimidin-1-ium hydrogen maleate.

PubMed

Fun, Hoong-Kun; Hemamalini, Madhukar; Rajakannan, Venkatachalam

2012-01-01

In the title salt, C(4)H(5)ClN(3) (+)·C(4)H(3)O(4) (-), the 2-amino-5-chloro-pyrimidinium cation is protonated at one of its pyrimidine N atoms. In the roughly planar (r.m.s. deviation = 0.026 Å) hydrogen malate anion, an intra-molecular O-H⋯O hydrogen bond generates an S(7) ring. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are connected via further N-H⋯O hydrogen bonds and a short C-H⋯O inter-action, forming layers lying parallel to the bc plane.

Point process statistics in atom probe tomography.

PubMed

Philippe, T; Duguay, S; Grancher, G; Blavette, D

2013-09-01

We present a review of spatial point processes as statistical models that we have designed for the analysis and treatment of atom probe tomography (APT) data. As a major advantage, these methods do not require sampling. The mean distance to nearest neighbour is an attractive approach to exhibit a non-random atomic distribution. A χ(2) test based on distance distributions to nearest neighbour has been developed to detect deviation from randomness. Best-fit methods based on first nearest neighbour distance (1 NN method) and pair correlation function are presented and compared to assess the chemical composition of tiny clusters. Delaunay tessellation for cluster selection has been also illustrated. These statistical tools have been applied to APT experiments on microelectronics materials. Copyright © 2012 Elsevier B.V. All rights reserved.

Determination of papaverine and cocaine by use of a precipitation system coupled on-line to an atomic absorption spectrometer.

PubMed

Eisman, M; Gallego, M; Varcárcel, M

1994-02-01

A continuous-precipitation flame-atomization atomic absorption spectrometric method for the determination of papaverine and cocaine hydrochlorides is proposed. The method is based on the precipitation of reineckates by injection of Reinecke's salt into a carrier containing the alkaloids and their subsequent retention on a stainless steel filter. In this way, papaverine and cocaine hydrochlorides can be determine over the ranges 5-85 and 50-850 micrograms ml-1 with a relative standard deviation of 1.3 and 3.2%, respectively, and a sampling frequency of 150 h-1. The proposed method is more sensitive and selective for papaverine than it is for cocaine and can be applied to the determination of papaverine HCl in pharmaceutical preparations.

The Laplace method for probability measures in Banach spaces

NASA Astrophysics Data System (ADS)

Piterbarg, V. I.; Fatalov, V. R.

1995-12-01

Contents §1. Introduction Chapter I. Asymptotic analysis of continual integrals in Banach space, depending on a large parameter §2. The large deviation principle and logarithmic asymptotics of continual integrals §3. Exact asymptotics of Gaussian integrals in Banach spaces: the Laplace method 3.1. The Laplace method for Gaussian integrals taken over the whole Hilbert space: isolated minimum points ([167], I) 3.2. The Laplace method for Gaussian integrals in Hilbert space: the manifold of minimum points ([167], II) 3.3. The Laplace method for Gaussian integrals in Banach space ([90], [174], [176]) 3.4. Exact asymptotics of large deviations of Gaussian norms §4. The Laplace method for distributions of sums of independent random elements with values in Banach space 4.1. The case of a non-degenerate minimum point ([137], I) 4.2. A degenerate isolated minimum point and the manifold of minimum points ([137], II) §5. Further examples 5.1. The Laplace method for the local time functional of a Markov symmetric process ([217]) 5.2. The Laplace method for diffusion processes, a finite number of non-degenerate minimum points ([116]) 5.3. Asymptotics of large deviations for Brownian motion in the Hölder norm 5.4. Non-asymptotic expansion of a strong stable law in Hilbert space ([41]) Chapter II. The double sum method - a version of the Laplace method in the space of continuous functions §6. Pickands' method of double sums 6.1. General situations 6.2. Asymptotics of the distribution of the maximum of a Gaussian stationary process 6.3. Asymptotics of the probability of a large excursion of a Gaussian non-stationary process §7. Probabilities of large deviations of trajectories of Gaussian fields 7.1. Homogeneous fields and fields with constant dispersion 7.2. Finitely many maximum points of dispersion 7.3. Manifold of maximum points of dispersion 7.4. Asymptotics of distributions of maxima of Wiener fields §8. Exact asymptotics of large deviations of the norm of Gaussian vectors and processes with values in the spaces L_k^p and l^2. Gaussian fields with the set of parameters in Hilbert space 8.1 Exact asymptotics of the distribution of the l_k^p-norm of a Gaussian finite-dimensional vector with dependent coordinates, p > 1 8.2. Exact asymptotics of probabilities of high excursions of trajectories of processes of type \\chi^2 8.3. Asymptotics of the probabilities of large deviations of Gaussian processes with a set of parameters in Hilbert space [74] 8.4. Asymptotics of distributions of maxima of the norms of l^2-valued Gaussian processes 8.5. Exact asymptotics of large deviations for the l^2-valued Ornstein-Uhlenbeck process Bibliography

The Effects of Data Gaps on the Calculated Monthly Mean Maximum and Minimum Temperatures in the Continental United States: A Spatial and Temporal Study.

NASA Astrophysics Data System (ADS)

Stooksbury, David E.; Idso, Craig D.; Hubbard, Kenneth G.

1999-05-01

Gaps in otherwise regularly scheduled observations are often referred to as missing data. This paper explores the spatial and temporal impacts that data gaps in the recorded daily maximum and minimum temperatures have on the calculated monthly mean maximum and minimum temperatures. For this analysis 138 climate stations from the United States Historical Climatology Network Daily Temperature and Precipitation Data set were selected. The selected stations had no missing maximum or minimum temperature values during the period 1951-80. The monthly mean maximum and minimum temperatures were calculated for each station for each month. For each month 1-10 consecutive days of data from each station were randomly removed. This was performed 30 times for each simulated gap period. The spatial and temporal impact of the 1-10-day data gaps were compared. The influence of data gaps is most pronounced in the continental regions during the winter and least pronounced in the southeast during the summer. In the north central plains, 10-day data gaps during January produce a standard deviation value greater than 2°C about the `true' mean. In the southeast, 10-day data gaps in July produce a standard deviation value less than 0.5°C about the mean. The results of this study will be of value in climate variability and climate trend research as well as climate assessment and impact studies.

Grasp and index finger reach zone during one-handed smartphone rear interaction: effects of task type, phone width and hand length.

PubMed

Lee, Songil; Kyung, Gyouhyung; Lee, Jungyong; Moon, Seung Ki; Park, Kyoung Jong

2016-11-01

Recently, some smartphones have introduced index finger interaction functions on the rear surface. The current study investigated the effects of task type, phone width, and hand length on grasp, index finger reach zone, discomfort, and muscle activation during such interaction. We considered five interaction tasks (neutral, comfortable, maximum, vertical, and horizontal strokes), two device widths (60 and 90 mm) and three hand lengths. Horizontal (vertical) strokes deviated from the horizontal axis in the range from -10.8° to -13.5° (81.6-88.4°). Maximum strokes appeared to be excessive as these caused 43.8% greater discomfort than did neutral strokes. The 90-mm width also appeared to be excessive as it resulted in 12.3% increased discomfort relative to the 60-mm width. The small-hand group reported 11.9-18.2% higher discomfort ratings, and the percent maximum voluntary exertion of their flexor digitorum superficialis muscle, pertaining to index finger flexion, was also 6.4% higher. These findings should be considered to make smartphone rear interaction more comfortable. Practitioner Summary: Among neutral, comfortable, maximum, horizontal, and vertical index finger strokes on smartphone rear surfaces, maximum vs. neutral strokes caused 43.8% greater discomfort. Horizontal (vertical) strokes deviated from the horizontal (vertical) axis. Discomfort increased by 12.3% with 90-mm- vs. 60-mm-wide devices. Rear interaction regions of five commercialised smartphones should be lowered 20 to 30 mm for more comfortable rear interaction.

Dispersion y dinamica poblacional

USDA-ARS?s Scientific Manuscript database

Dispersal behavior of fruit flies is appetitive. Measures of dispersion involve two different parameter: the maximum distance and the standard distance. Standard distance is a parameter that describes the probalility of dispersion and is mathematically equivalent to the standard deviation around ...

Synthesis and characterisation of nano structure lead (II) ion-imprinted polymer as a new sorbent for selective extraction and preconcentration of ultra trace amounts of lead ions from vegetables, rice, and fish samples.

PubMed

Behbahani, Mohammad; Bagheri, Akbar; Taghizadeh, Mohsen; Salarian, Mani; Sadeghi, Omid; Adlnasab, Laleh; Jalali, Kobra

2013-06-01

This paper describes the preparation of new Pb(II)-imprinted polymeric particles using 2-vinylpyridine as a functional monomer, ethylene glycol dimethacrylate as the cross-linker, 2,2'- azobisisobutyronitrile as the initiator, diphenylcarbazone as the ligand, acetonitril as the solvent, and Pb(NO(3))(2) as the template ion, through bulk polymerisation technique. The imprinted lead ions were removed from the polymeric matrix using 5 mL of HCl (2 mol.L(-1)) as the eluting solvent. The lead ion concentration was determined by flame atomic absorption spectrometry. Optimum pH for maximum sorption was obtained at 6.0. Sorption and desorption of Pb(II) ions on the IIP particles were quite fast and achieved fully over 5 min. In the proposed method, the maximum sorbent capacity of the ion-imprinted polymer was calculated to be 75.4 mg g(-1). The preconcentration factor, relative standard deviation, and limit of detection of the method were found to be 245, 2.1%, and 0.42 ng mL(-1), respectively. The prepared ion-imprinted polymer particles have an increased selectivity toward Pb(II) ions over a range of competing metal ions with the same charge and similar ionic radius. This ion-imprinted polymer is an efficient solid phase for extraction and preconcentration of lead ions in complex matrixes. For proving that the proposed method is reliable, a wide range of food samples with different and complex matrixes was used. Copyright © 2012 Elsevier Ltd. All rights reserved.

Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X = C and Ge)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ciftci, Yasemin O.; Mahanti, Subhendra D.

Electronic band structure and structural properties of two representative half-Heusler (HH) compounds with 8 electron valence count (VC), KScC and KScGe, have been studied using first principles methods within density functional theory and generalized gradient approximation. These systems differ from the well studied class of HH compounds like ZrNiSn and ZrCoSb which have VC = 18 because of the absence of d electrons of the transition metal atoms Ni and Co. Electronic transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κ{sub e}) (the latter two scaled by electronic relaxation time), and the power factor (S{sup 2}σ) havemore » been calculated using semi-classical Boltzmann transport theory within constant relaxation time approximation. Both the compounds are direct band gap semiconductors with band extrema at the X point. Their electronic structures show a mixture of heavy and light bands near the valance band maximum and highly anisotropic conduction and valence bands near the band extrema, desirable features of good thermoelectric. Optimal p- or n-type doping concentrations have been estimated based on thermopower and maximum power factors. The optimum room temperature values of S are ∼1.5 times larger than that of the best room temperature thermoelectric Bi{sub 2}Te{sub 3}. We also discuss the impact of the band structure on deviations from Weidemann-Franz law as one tunes the chemical potential across the band gap.« less

Auto-assembly of nanometer thick, water soluble layers of plasmid DNA complexed with diamines and basic amino acids on graphite: Greatest DNA protection is obtained with arginine.

PubMed

Khalil, T T; Boulanouar, O; Heintz, O; Fromm, M

2017-02-01

We have investigated the ability of diamines as well as basic amino acids to condense DNA onto highly ordered pyrolytic graphite with minimum damage after re-dissolution in water. Based on a bibliographic survey we briefly summarize DNA binding properties with diamines as compared to basic amino acids. Thus, solutions of DNA complexed with these linkers were drop-cast in order to deposit ultra-thin layers on the surface of HOPG in the absence or presence of Tris buffer. Atomic Force Microscopy analyses showed that, at a fixed ligand-DNA mixing ratio of 16, the mean thickness of the layers can be statistically predicted to lie in the range 0-50nm with a maximum standard deviation ±6nm, using a simple linear law depending on the DNA concentration. The morphology of the layers appears to be ligand-dependent. While the layers containing diamines present holes, those formed in the presence of basic amino acids, except for lysine, are much more compact and dense. X-ray Photoelectron Spectroscopy measurements provide compositional information indicating that, compared to the maximum number of DNA sites to which the ligands may bind, the basic amino acids Arg and His are present in large excess. Conservation of the supercoiled topology of the DNA plasmids was studied after recovery of the complex layers in water. Remarkably, arginine has the best protection capabilities whether Tris was present or not in the initial solution. Copyright © 2016 Elsevier B.V. All rights reserved.

Evaluation of a Test Article in the Salmonella typhimurium/Escherichia coli Plate Incorporation Mutation Assay in the Presence and Absence of Induced Rat Liver S-9. Test Article: N,N,N’,N’-tetramethyl ethanediamine (TMEDA)

DTIC Science & Technology

2008-06-12

15 14 15 STANDARD DEVIATION (:1:) 3 5 4 4 4 MINIMUM VALUE 9 12 11 8 10 MAXIMUM VALUE 20 33 23 29 24 N" 56 19 14 38 28 IMm ~ ~ CORN Oil l:W...AVERAGE 9 9 10 8 9 STANDARD DEVIATION (:1:) 3 3 4 2 3 MINIMUM VAlUE 2 6 3 5 4 MAXIMUM VAlUE 20 16 23 12 15 N" 65 21 14 33 29 E.COLI DMSO ~ CORN ...21 33 25 21 23 N* 66 19 14 38 28 :wm ~ ACET CORN Oil !L!! SAUNE AVERAGE 9 10 10 9 8 STANDARD DEVlA.11ON (:I:) 3 3 4 3 2 MINIMUM VAWS . 4 6 6 6 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

He Yongzhou; Zhang Jidong; Zhou Qiaogen

Two in-vacuum undulators IVU25s and one elliptically polarized undulator EPU100 have been developed for SSRF. Two IVU25s with the same hybrid design contain about 640 Sm{sub 2}Co{sub 17} magnet blocks and the dimension of blocks is 65 Wx25 Hx9 D. The EPU100 of the APPLE-II type contains about 690 NdFeB magnet blocks with the dimension of 35 Wx35 Hx25 D. This paper describes the magnetic measurements of these magnet blocks with the Helmholtz coil measurement system for IVU25 magnet blocks and the Hall probe measurement system for EPU100 magnet blocks. The measured maximum magnetic moment deviation and the maximum anglemore » deviation are less than {+-}1.0% and 1.1 deg. respectively both for Sm{sub 2}Co{sub 17} blocks and NdFeB blocks and satisfy the specifications of undulators.« less

Deviations from LTE in a stellar atmosphere

NASA Technical Reports Server (NTRS)

Kalkofen, W.; Klein, R. I.; Stein, R. F.

1979-01-01

Deviations for LTE are investigated in an atmosphere of hydrogen atoms with one bound level, satisfying the equations of radiative, hydrostatic, and statistical equilibrium. The departure coefficient and the kinetic temperature as functions of the frequency dependence of the radiative cross section are studied analytically and numerically. Near the outer boundary of the atmosphere, the departure coefficient is smaller than unity when the radiative cross section grows with frequency faster than with the square of frequency; it exceeds unity otherwise. Far from the boundary the departure coefficient tends to exceed unity for any frequency dependence of the radiative cross section. Overpopulation always implies that the kinetic temperature in the statistical-equilibrium atmosphere is higher than the temperature in the corresponding LTE atmosphere. Upper and lower bounds on the kinetic temperature are given for an atmosphere with deviations from LTE only in the optically shallow layers when the emergent intensity can be described by a radiation temperature.

Coherent and incoherent dipole-dipole interactions between atoms

NASA Astrophysics Data System (ADS)

Robicheaux, Francis

2016-05-01

Results will be presented on the collective interaction between atoms due to the electric dipole-dipole coupling between states of different parity on two different atoms. A canonical example of this effect is when the electronic state of one atom has S-character and the state of another atom has P-character. The energy difference between the two states plays an important role in the interaction since the change in energy determines the wave number of a photon that would cause a transition between the states. If the atoms are much closer than the wave length of this photon, then the dipole-dipole interaction is in the near field and has a 1 /r3 dependence on atomic separation. If the atoms are farther apart than the wave length, then the interaction is in the far field and has a 1 / r dependence. When many atoms interact, collective effects can dominate the system with the character of the collective effect depending on whether the atomic separation leads to near field or far field coupling. As an example of the case where the atoms are in the far field, the line broadening of transitions and strong deviations from the Beer-Lambert law in a diffuse gas will be presented. As an example of near field collective behavior, the radiative properties of a Rydberg gas will be presented. Based upon work supported by the National Science Foundation under Grant No. 1404419-PHY in collaboration with R.T. Sutherland.

Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.

PubMed

Golmohammadi, Hassan

2009-11-30

A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structure of 141 organic compounds to their octanol-water partition coefficients (log P(o/w)). A genetic algorithm was applied as a variable selection tool. Modeling of log P(o/w) of these compounds as a function of theoretically derived descriptors was established by multiple linear regression (MLR), partial least squares (PLS), and artificial neural network (ANN). The best selected descriptors that appear in the models are: atomic charge weighted partial positively charged surface area (PPSA-3), fractional atomic charge weighted partial positive surface area (FPSA-3), minimum atomic partial charge (Qmin), molecular volume (MV), total dipole moment of molecule (mu), maximum antibonding contribution of a molecule orbital in the molecule (MAC), and maximum free valency of a C atom in the molecule (MFV). The result obtained showed the ability of developed artificial neural network to prediction of partition coefficients of organic compounds. Also, the results revealed the superiority of ANN over the MLR and PLS models. Copyright 2009 Wiley Periodicals, Inc.

Thermochemical analyses of the oxidative vaporization of metals and oxides by oxygen molecules and atoms

NASA Technical Reports Server (NTRS)

Kohl, F. J.; Leisz, D. M.; Fryburg, G. C.; Stearns, C. A.

1977-01-01

Equilibrium thermochemical analyses are employed to describe the vaporization processes of metals and metal oxides upon exposure to molecular and atomic oxygen. Specific analytic results for the chromium-, platinum-, aluminum-, and silicon-oxygen systems are presented. Maximum rates of oxidative vaporization predicted from the thermochemical considerations are compared with experimental results for chromium and platinum. The oxidative vaporization rates of chromium and platinum are considerably enhanced by oxygen atoms.

Electronic theoretical study of the influences of O adsorption on the electronic structure and optical properties of graphene

NASA Astrophysics Data System (ADS)

Shuang, Zhou; Guili, Liu; Dazhi, Fan

2017-02-01

The electronic structure and optical properties of adsorbing O atoms on graphene with different O coverage are researched using the density functional theory based upon the first-principle study to obtain further insight into properties of graphene. The adsorption energies, band structures, the density of states, light absorption coefficient and reflectivity of each system are calculated theoretically after optimizing structures of each system with different O coverage. Our calculations show that adsorption of O atoms on graphene increases the bond length of C-C which adjacent to the O atoms. When the O coverage is 9.4%, the adsorption energy (3.91 eV) is the maximum, which only increases about 1.6% higher than that of 3.1% O coverage. We find that adsorbed O atoms on pristine graphene opens up indirect gap of about 0.493-0.952 eV. Adsorbing O atoms make pristine graphene from metal into a semiconductor. When the O coverage is 9.4%, the band gap (0.952 eV) is the maximum. Comparing with pristine graphene, we find the density of states at Fermi level of O atoms adsorbing on graphene with different coverage are significantly increased. We also find that light absorption coefficient and reflectivity peaks are significantly reduced, and the larger the coverage, the smaller the absorption coefficient and reflectivity peaks are. And the blue shift phenomenon appears.

Systematic variation of rare earths in monazite

USGS Publications Warehouse

Murata, K.J.; Rose, H.J.; Carron, M.K.

1953-01-01

Ten monazites from widely scattered localities have been analyzed for La, Ce, Pr, Nd, Sm, Gd, Y and Th by means of a combined chemical and emission spectrographic method. The analytical results, calculated to atomic percent of total rare earths (thorium excluded), show a considerable variation in the proportions of every element except praseodymium, which is relatively constant. The general variation trends of the elements may be calculated by assuming that the monazites represent different stages in a fractional precipitation process, and by assuming that there is a gradational increase in the precipitability of rare earth elements with decreasing ionic radius. Fractional precipitation brings about an increase in lanthanum and cerium, little change in praseodymium, and a decrease in neodymium, samarium, gadolinium, and yttrium. Deviations from the calculated lines of variation consist of a simultaneous, abnormal increase or decrease in the proportions of cerium, praseodymium, and neodymium with antipathetic decrease or increase in the proportions of the other elements. These deviations are ascribed to abnormally high or low temperatures that affect the precipitability of the central trio of elements (Ce, Pr, Nd) relatively more than that of the other elements. The following semiquantitative rules have been found useful in describing the composition of rare earths from monazite: 1. 1. The sum of lanthanum and neodymium is very nearly a constant at 42 ?? 2 atomic percent. 2. 2. Praseodymium is very nearly constant at 5 ?? 1 atomic percent. 3. 3. The sum of Ce, Sm, Gd, and Y is very nearly a constant at 53 ?? 3 atomic percent. No correlation could be established between the content of Th and that of any of the rare earth elements. ?? 1953.

Ultrahigh resolution drug design I: details of interactions in human aldose reductase-inhibitor complex at 0.66 A.

PubMed

Howard, E I; Sanishvili, R; Cachau, R E; Mitschler, A; Chevrier, B; Barth, P; Lamour, V; Van Zandt, M; Sibley, E; Bon, C; Moras, D; Schneider, T R; Joachimiak, A; Podjarny, A

2004-06-01

The first subatomic resolution structure of a 36 kDa protein [aldose reductase (AR)] is presented. AR was cocrystallized at pH 5.0 with its cofactor NADP+ and inhibitor IDD 594, a therapeutic candidate for the treatment of diabetic complications. X-ray diffraction data were collected up to 0.62 A resolution and treated up to 0.66 A resolution. Anisotropic refinement followed by a blocked matrix inversion produced low standard deviations (<0.005 A). The model was very well ordered overall (CA atoms' mean B factor is 5.5 A2). The model and the electron-density maps revealed fine features, such as H-atoms, bond densities, and significant deviations from standard stereochemistry. Other features, such as networks of hydrogen bonds (H bonds), a large number of multiple conformations, and solvent structure were also better defined. Most of the atoms in the active site region were extremely well ordered (mean B approximately 3 A2), leading to the identification of the protonation states of the residues involved in catalysis. The electrostatic interactions of the inhibitor's charged carboxylate head with the catalytic residues and the charged coenzyme NADP+ explained the inhibitor's noncompetitive character. Furthermore, a short contact involving the IDD 594 bromine atom explained the selectivity profile of the inhibitor, important feature to avoid toxic effects. The presented structure and the details revealed are instrumental for better understanding of the inhibition mechanism of AR by IDD 594, and hence, for the rational drug design of future inhibitors. This work demonstrates the capabilities of subatomic resolution experiments and stimulates further developments of methods allowing the use of the full potential of these experiments. Copyright 2004 Wiley-Liss, Inc.

Accuracy of maximum likelihood estimates of a two-state model in single-molecule FRET

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gopich, Irina V.

2015-01-21

Photon sequences from single-molecule Förster resonance energy transfer (FRET) experiments can be analyzed using a maximum likelihood method. Parameters of the underlying kinetic model (FRET efficiencies of the states and transition rates between conformational states) are obtained by maximizing the appropriate likelihood function. In addition, the errors (uncertainties) of the extracted parameters can be obtained from the curvature of the likelihood function at the maximum. We study the standard deviations of the parameters of a two-state model obtained from photon sequences with recorded colors and arrival times. The standard deviations can be obtained analytically in a special case when themore » FRET efficiencies of the states are 0 and 1 and in the limiting cases of fast and slow conformational dynamics. These results are compared with the results of numerical simulations. The accuracy and, therefore, the ability to predict model parameters depend on how fast the transition rates are compared to the photon count rate. In the limit of slow transitions, the key parameters that determine the accuracy are the number of transitions between the states and the number of independent photon sequences. In the fast transition limit, the accuracy is determined by the small fraction of photons that are correlated with their neighbors. The relative standard deviation of the relaxation rate has a “chevron” shape as a function of the transition rate in the log-log scale. The location of the minimum of this function dramatically depends on how well the FRET efficiencies of the states are separated.« less

Accuracy of maximum likelihood estimates of a two-state model in single-molecule FRET

PubMed Central

Gopich, Irina V.

2015-01-01

Photon sequences from single-molecule Förster resonance energy transfer (FRET) experiments can be analyzed using a maximum likelihood method. Parameters of the underlying kinetic model (FRET efficiencies of the states and transition rates between conformational states) are obtained by maximizing the appropriate likelihood function. In addition, the errors (uncertainties) of the extracted parameters can be obtained from the curvature of the likelihood function at the maximum. We study the standard deviations of the parameters of a two-state model obtained from photon sequences with recorded colors and arrival times. The standard deviations can be obtained analytically in a special case when the FRET efficiencies of the states are 0 and 1 and in the limiting cases of fast and slow conformational dynamics. These results are compared with the results of numerical simulations. The accuracy and, therefore, the ability to predict model parameters depend on how fast the transition rates are compared to the photon count rate. In the limit of slow transitions, the key parameters that determine the accuracy are the number of transitions between the states and the number of independent photon sequences. In the fast transition limit, the accuracy is determined by the small fraction of photons that are correlated with their neighbors. The relative standard deviation of the relaxation rate has a “chevron” shape as a function of the transition rate in the log-log scale. The location of the minimum of this function dramatically depends on how well the FRET efficiencies of the states are separated. PMID:25612692

Power-Smoothing Scheme of a DFIG Using the Adaptive Gain Depending on the Rotor Speed and Frequency Deviation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Hyewon; Hwang, Min; Muljadi, Eduard

In an electric power grid that has a high penetration level of wind, the power fluctuation of a large-scale wind power plant (WPP) caused by varying wind speeds deteriorates the system frequency regulation. This paper proposes a power-smoothing scheme of a doubly-fed induction generator (DFIG) that significantly mitigates the system frequency fluctuation while preventing over-deceleration of the rotor speed. The proposed scheme employs an additional control loop relying on the system frequency deviation that operates in combination with the maximum power point tracking control loop. To improve the power-smoothing capability while preventing over-deceleration of the rotor speed, the gain ofmore » the additional loop is modified with the rotor speed and frequency deviation. The gain is set to be high if the rotor speed and/or frequency deviation is large. In conclusion, the simulation results based on the IEEE 14-bus system clearly demonstrate that the proposed scheme significantly lessens the output power fluctuation of a WPP under various scenarios by modifying the gain with the rotor speed and frequency deviation, and thereby it can regulate the frequency deviation within a narrow range.« less

Power-Smoothing Scheme of a DFIG Using the Adaptive Gain Depending on the Rotor Speed and Frequency Deviation

DOE PAGES

Lee, Hyewon; Hwang, Min; Muljadi, Eduard; ...

2017-04-18

In an electric power grid that has a high penetration level of wind, the power fluctuation of a large-scale wind power plant (WPP) caused by varying wind speeds deteriorates the system frequency regulation. This paper proposes a power-smoothing scheme of a doubly-fed induction generator (DFIG) that significantly mitigates the system frequency fluctuation while preventing over-deceleration of the rotor speed. The proposed scheme employs an additional control loop relying on the system frequency deviation that operates in combination with the maximum power point tracking control loop. To improve the power-smoothing capability while preventing over-deceleration of the rotor speed, the gain ofmore » the additional loop is modified with the rotor speed and frequency deviation. The gain is set to be high if the rotor speed and/or frequency deviation is large. In conclusion, the simulation results based on the IEEE 14-bus system clearly demonstrate that the proposed scheme significantly lessens the output power fluctuation of a WPP under various scenarios by modifying the gain with the rotor speed and frequency deviation, and thereby it can regulate the frequency deviation within a narrow range.« less

Experimental Investigation of Unsteady Shock Wave Turbulent Boundary Layer Interactions About a Blunt Fin

NASA Technical Reports Server (NTRS)

Barnhart, Paul J.; Greber, Isaac

1997-01-01

A series of experiments were performed to investigate the effects of Mach number variation on the characteristics of the unsteady shock wave/turbulent boundary layer interaction generated by a blunt fin. A single blunt fin hemicylindrical leading edge diameter size was used in all of the experiments which covered the Mach number range from 2.0 to 5.0. The measurements in this investigation included surface flow visualization, static and dynamic pressure measurements, both on centerline and off-centerline of the blunt fin axis. Surface flow visualization and static pressure measurements showed that the spatial extent of the shock wave/turbulent boundary layer interaction increased with increasing Mach number. The maximum static pressure, normalized by the incoming static pressure, measured at the peak location in the separated flow region ahead of the blunt fin was found to increase with increasing Mach number. The mean and standard deviations of the fluctuating pressure signals from the dynamic pressure transducers were found to collapse to self-similar distributions as a function of the distance perpendicular to the separation line. The standard deviation of the pressure signals showed initial peaked distribution, with the maximum standard deviation point corresponding to the location of the separation line at Mach number 3.0 to 5.0. At Mach 2.0 the maximum standard deviation point was found to occur significantly upstream of the separation line. The intermittency distributions of the separation shock wave motion were found to be self-similar profiles for all Mach numbers. The intermittent region length was found to increase with Mach number and decrease with interaction sweepback angle. For Mach numbers 3.0 to 5.0 the separation line was found to correspond to high intermittencies or equivalently to the downstream locus of the separation shock wave motion. The Mach 2.0 tests, however, showed that the intermittent region occurs significantly upstream of the separation line. Power spectral densities measured in the intermittent regions were found to have self-similar frequency distributions when compared as functions of a Strouhal number for all Mach numbers and interaction sweepback angles. The maximum zero-crossing frequencies were found to correspond with the peak frequencies in the power spectra measured in the intermittent region.

Correlating Atom Probe Crystallographic Measurements with Transmission Kikuchi Diffraction Data.

PubMed

Breen, Andrew J; Babinsky, Katharina; Day, Alec C; Eder, K; Oakman, Connor J; Trimby, Patrick W; Primig, Sophie; Cairney, Julie M; Ringer, Simon P

2017-04-01

Correlative microscopy approaches offer synergistic solutions to many research problems. One such combination, that has been studied in limited detail, is the use of atom probe tomography (APT) and transmission Kikuchi diffraction (TKD) on the same tip specimen. By combining these two powerful microscopy techniques, the microstructure of important engineering alloys can be studied in greater detail. For the first time, the accuracy of crystallographic measurements made using APT will be independently verified using TKD. Experimental data from two atom probe tips, one a nanocrystalline Al-0.5Ag alloy specimen collected on a straight flight-path atom probe and the other a high purity Mo specimen collected on a reflectron-fitted instrument, will be compared. We find that the average minimum misorientation angle, calculated from calibrated atom probe reconstructions with two different pole combinations, deviate 0.7° and 1.4°, respectively, from the TKD results. The type of atom probe and experimental conditions appear to have some impact on this accuracy and the reconstruction and measurement procedures are likely to contribute further to degradation in angular resolution. The challenges and implications of this correlative approach will also be discussed.

Bound and resonance states of positronic copper atoms

NASA Astrophysics Data System (ADS)

Yamashita, Takuma; Umair, Muhammad; Kino, Yasushi

2017-10-01

We report a theoretical calculation for the bound and S-wave resonance states of the positronic copper atom (e+Cu). A positron is a positively charged particle; therefore, a positronic atom has an attractive correlation between the positron and electron. A Gaussian expansion method is adopted to directly describe this correlation as well as the strong repulsive interaction with the nucleus. The correlation between the positron and electron is much more important than that between electrons in an analogous system of Cu-, although the formation of a positronium (Ps) in e+Cu is not expressed in the ground state structure explicitly. Resonance states are calculated with a complex scaling method and identified above the first excited state of the copper atom. Resonance states below Ps (n = 2) + Cu+ classified to a dipole series show agreement with a simple analytical law. Comparison of the resonance energies and widths of e+Cu with those of e+K, of which the potential energy of the host atom resembles that of e+Cu, reveals that the positions of the resonance for the e+Cu dipole series deviate equally from those of e+K.

Multichannel infrared fiber optic radiometer for controlled microwave heating

NASA Astrophysics Data System (ADS)

Drizlikh, S.; Zur, Albert; Katzir, Abraham

1990-07-01

An infrared fiberoptic multichannel radiometer was used for monitoring and controlling the temperature of samples in a microwave heating system. The temperature of water samples was maintained at about 40 °C, with a standard deviation of +/- 0.2°C and a maximum deviation of +/- 0.5°C. The temperature was monitored on the same time at several points on the surface and inside the sample. This novel controlled system is reliable and precise. Such system would be very useful for medical applications such as hypothermia and hyperthermi a.

40 CFR 1065.1005 - Symbols, abbreviations, acronyms, and units of measure.

Code of Federal Regulations, 2014 CFR

2014-07-01

... of diameters meter per meter m/m 1 b atomic oxygen-to-carbon ratio mole per mole mol/mol 1 C # number... error between a quantity and its reference e brake-specific emission or fuel consumption gram per... standard deviation S Sutherland constant kelvin K K SEE standard estimate of error T absolute temperature...

High-pressure combustor exhaust emissions with improved air-atomizing and conventional pressure-atomizing fuel nozzles

NASA Technical Reports Server (NTRS)

Ingebo, R. D.; Norgren, C. T.

1973-01-01

A high-pressure combustor segment 0.456 meter (18 in.) long with a maximum cross section of 0.153 by 0.305 meter (6 by 12 in.) was tested with specially designed air-atomizing and conventional pressure-atomizing fuel nozzles at inlet-air temperatures of 340 to 755 k (610 deg to 1360 R), reference velocities of 12.4 to 26.1 meters per second (41 to 86 ft/sec), and fuel-air ratios of 0.008 to 0.020. Increasing inlet-air pressure from 4 to 20 atmospheres generally increased smoke number and nitric oxide, but decreased carbon monoxide and unburned hydrocarbon concentrations with air-atomizing and pressure-atomizing nozzles. Emission indexes for carbon monoxide and unburned hydrocarbons were lower at 4, 10, and 20 atmospheres, and nitric oxide emission indexes were lower at 10 and 20 atmospheres with air-atomizing than with pressure-atomizing nozzles.

A Compact, High-Flux Cold Atom Beam Source

NASA Technical Reports Server (NTRS)

Kellogg, James R.; Kohel, James M.; Thompson, Robert J.; Aveline, David C.; Yu, Nan; Schlippert, Dennis

2012-01-01

The performance of cold atom experiments relying on three-dimensional magneto-optical trap techniques can be greatly enhanced by employing a highflux cold atom beam to obtain high atom loading rates while maintaining low background pressures in the UHV MOT (ultra-high vacuum magneto-optical trap) regions. Several techniques exist for generating slow beams of cold atoms. However, one of the technically simplest approaches is a two-dimensional (2D) MOT. Such an atom source typically employs at least two orthogonal trapping beams, plus an additional longitudinal "push" beam to yield maximum atomic flux. A 2D atom source was created with angled trapping collimators that not only traps atoms in two orthogonal directions, but also provides a longitudinal pushing component that eliminates the need for an additional push beam. This development reduces the overall package size, which in turn, makes the 2D trap simpler, and requires less total optical power. The atom source is more compact than a previously published effort, and has greater than an order of magnitude improved loading performance.

Structure of the Bacillus subtilis phage SPO1-encoded type II DNA-binding protein TF1 in solution.

PubMed

Jia, X; Grove, A; Ivancic, M; Hsu, V L; Geiduscheck, E P; Kearns, D R

1996-10-25

The solution structure of a type II DNA-binding protein, the bacteriophage SPO1-encoded transcription factor 1 (TF1), was determined using NMR spectroscopy. Selective 2H-labeling, 13C-labeling and isotopic heterodimers were used to distinguish contacts between and within monomers of the dimeric protein. A total of 1914 distance and dihedral angle constraints derived from NMR experiments were used in structure calculations using restrained molecular dynamics and simulated annealing protocols. The ensemble of 30 calculated structures has a root-mean-square deviation (r.m.s.d.) of 0.9 A, about the average structure for the backbone atoms, and 1.2 A for all heavy-atoms of the dimeric core (helices 1 and 2) and the beta-sheets. A severe helix distortion at residues 92-93 in the middle of helix 3 is associated with r.m.s.d. of approximately 1.5 A for the helix 3 backbone. Deviations of approximately 5 A or larger are noted for the very flexible beta-ribbon arms that constitute part of a proposed DNA-binding region. A structural model of TF1 has been calculated based on the previously reported crystal structure of the homologous HU protein and this model was used as the starting structure for calculations. A comparison between the calculated average solution structure of TF1 and a solution structure of HU indicates a similarity in the dimeric core (excluding the nine amino acid residue tail) with pairwise deviations of 2 to 3 A. The largest deviations between the average structure and the HU solution structure were found in the beta-ribbon arms, as expected. A 4 A deviation is found at residue 15 of TF1 which is in a loop connecting two helical segments; it has been reported that substitution of Glu15 by Gly increases the thermostability of TF1. The homology between TF1 and other proteins of this family leads us to anticipate similar tertiary structures.

Speciation analysis of organoarsenic compounds in livestock feed by microwave-assisted extraction and high performance liquid chromatography coupled to atomic fluorescence spectrometry.

PubMed

Saucedo-Velez, A A; Hinojosa-Reyes, L; Villanueva-Rodríguez, M; Caballero-Quintero, A; Hernández-Ramírez, A; Guzmán-Mar, J L

2017-10-01

The development of a new method to determine the presence of the organoarsenic additives p-arsanilic acid (ASA), roxarsone (ROX) and nitarsone (NIT) in livestock feeds by high performance liquid chromatography coupled to ultraviolet oxidation hydride generation atomic fluorescence spectrometry (HPLC-UV/HG-AFS) after microwave assisted extraction (MAE) was proposed. Chromatographic separation was achieved on a C18 column with 2% acetic acid/methanol (96:4, v/v) as the mobile phase. The limits of detection (LODs) were 0.13, 0.09 and 0.08mgL -1 , and the limits of quantification (LOQs) were 0.44, 0.30 and 0.28mgL -1 . The relative standard deviations (RSDs) for ASA, ROX and NIT determined from five measurements of the mixed calibration standard were 3.3, 5.3, and 5.4%, respectively. MAE extraction of phenylated arsenic compounds using 1.5M H 3 PO 4 at 120°C for 45min allowed for maximum recoveries (%) of total arsenic (As) and organoarsenic species, with no degradation of these compounds. The extraction of total As was approximately 97%, and the As species recoveries were between 95.2 and 97.0%. The results of the analysis were validated using mass balance by comparing the sum of extracted As with the total concentration of As in the corresponding samples. The method was successfully applied to determine the presence of these compounds in feed samples. ASA was the only As species detected in chicken feed samples, with a concentration between 0.72 and 12.91mgkg -1 . Copyright © 2017 Elsevier Ltd. All rights reserved.

5-Chloro-5''-[4-(di-methyl-amino)-benzyl-idene]-4'-[4-(di-methyl-amino)-phen-yl]-1',1''-di-methyl-dispiro-[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione.

PubMed

Farag, I S Ahmed; Girgis, Adel S; Ramadan, A A; Moustafa, A M; Tiekink, Edward R T

2014-01-01

The title compound, C34H38ClN5O2, has spiro links connecting the pyrrolidine ring and indole residue, as well as the piperidine and pyrrolidine rings. A half-chair conformation is found for the piperidine ring with the C atom connected to the spiro-C atom lying 0.738 (4) Å out of the plane of the remaining five atoms (r.m.s. deviation = 0.0407 Å). The methyl-ene C atom is the flap in the envelope conformation for the pyrrolidine ring. In the crystal, supra-molecular chains are sustained by alternating eight-membered {⋯HNCO}2 and 14-membered {⋯HC5O}2 synthons. Chains are connected into a three-dimensional network by (pyrrolidine-bound phenyl-meth-yl)C-H⋯π(pyrrolidine-bound phen-yl) edge-to-face inter-actions.

Spin-Orbit Interactions and Quantum Spin Dynamics in Cold Ion-Atom Collisions

NASA Astrophysics Data System (ADS)

Tscherbul, Timur V.; Brumer, Paul; Buchachenko, Alexei A.

2016-09-01

We present accurate ab initio and quantum scattering calculations on a prototypical hybrid ion-atom system Yb+ -Rb, recently suggested as a promising candidate for the experimental study of open quantum systems, quantum information processing, and quantum simulation. We identify the second-order spin-orbit (SO) interaction as the dominant source of hyperfine relaxation in cold Yb+ -Rb collisions. Our results are in good agreement with recent experimental observations [L. Ratschbacher et al., Phys. Rev. Lett. 110, 160402 (2013)] of hyperfine relaxation rates of trapped Yb+ immersed in an ultracold Rb gas. The calculated rates are 4 times smaller than is predicted by the Langevin capture theory and display a weak T-0.3 temperature dependence, indicating significant deviations from statistical behavior. Our analysis underscores the deleterious nature of the SO interaction and implies that light ion-atom combinations such as Yb+ -Li should be used to minimize hyperfine relaxation and decoherence of trapped ions in ultracold atomic gases.

Kinetics of plasma formation in sodium vapor excited by nanosecond resonant laser pulses

NASA Astrophysics Data System (ADS)

Mahmoud, M. A.; Gamal, Y. E. E.

2012-07-01

We have studied theoretically formation of molecular ion Na2 + and the atomic ion Na+ which are created in laser excited sodium vapor at the first resonance transition, 3S1/2-3P1/2. A set of rate equations, which describe the temporal variation of the electron energy distribution function (EEDF), the electron density, the population density of the excited states as well as the atomic Na+ and molecular ion Na2 +, are solved numerically. The calculations are carried out at different laser energy and different sodium atomic vapor densities. The numerical calculations of the EEDF show that a deviation from the Maxwellian distribution due to the superelastic collisions effect. In addition to the competition between associative ionization (3P-3P), associative ionization (3P-3D) and Molnar-Hornbeck ionization processes for producing Na2 +, the calculations have also shown that the atomic ions Na+ are formed through the Penning ionization and photoionization processes. These results are found to be consistent with the experimental observations.

Rapid separation on copper powder of total mercury in blood and determination of mercury by flameless atomic absorption spectrometry.

PubMed

Dogan, S; Haerdi, W

1979-01-01

The determination of mercury in blood by flameless atomic absorption spectrometry (FAAS) has been described. Prior to its analysis, the sample was decomposed by combustion and separated on a copper powder micro-column. A special type of cell has been used which gives a better sensitivity compared with the types of cells described in the literature and the method of FAAS analysis has been improved. The sensitivity of 0.1 ng for 1% absorbance was observed and the standard deviation for six determinations at this level was found to be +/- 0.05 ng, for 95% probability.

Experimental Evidence for Quantum Tunneling Time.

PubMed

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z; Pfeifer, Thomas; Keitel, Christoph H; Moshammer, Robert

2017-07-14

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

Experimental Evidence for Quantum Tunneling Time

NASA Astrophysics Data System (ADS)

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z.; Pfeifer, Thomas; Keitel, Christoph H.; Moshammer, Robert

2017-07-01

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

Mapping flexible protein domains at subnanometer resolution with the atomic force microscope.

PubMed

Müller, D J; Fotiadis, D; Engel, A

1998-06-23

The mapping of flexible protein domains with the atomic force microscope is reviewed. Examples discussed are the bacteriorhodopsin from Halobacterium salinarum, the head-tail-connector from phage phi29, and the hexagonally packed intermediate layer from Deinococcus radiodurans which all were recorded in physiological buffer solution. All three proteins undergo reversible structural changes that are reflected in standard deviation maps calculated from aligned topographs of individual protein complexes. Depending on the lateral resolution (up to 0.8 nm) flexible surface regions can ultimately be correlated with individual polypeptide loops. In addition, multivariate statistical classification revealed the major conformations of the protein surface.

Activation barriers for series of exothermic homologous reactions. VI. Reactions of lanthanide and transition metal atoms.

NASA Astrophysics Data System (ADS)

Blue, Alan S.; Fontijn, Arthur

2001-09-01

Semiempirical configuration interaction (SECI) theory to predict activation barriers, E, as given by k(T)=ATn exp(-E(RT), has been applied to homologous series of lanthanide (LN) and transition metal (TM) atom oxidation reactions. This was achieved by considering as homologous series reactions of elements differing only by the number of electrons in one subshell. Comparison between SECI and experimental results leads to an average deviation for the LN+N2O reactions of 0.66 kJ mol-1, and up to 5.5 kJ mol-1 for other series. Thirty-one activation barriers are reported.

Crystallographic parameters of compounds and solid solutions in binary systems Cu-Pt and Ga-Pt

NASA Astrophysics Data System (ADS)

Potekaev, Alexandr; Probova, Svetlana; Klopotov, Anatolii; Vlasov, Viktor; Markov, Tatiana; Klopotov, Vladimir

2015-10-01

The study establishes that the packing index in compounds of the system Cu-Pt is close to the value 0.74 against a slight deviation from the Zen law of atomic volumes. The compounds in the system Ga-Pt have the highest values of the packing index in the range of the equiatomic composition, which greatly exceed ψ for close-packed structures based on FCC and HCP lattices for compounds made of the same kind of atoms. A correlation between singular points on the phase diagram of the system Ga-Pt and high values of the packing index in compounds is established.

Performance of the PARCS Testbed Cesium Fountain Frequency Standard

NASA Technical Reports Server (NTRS)

Enzer, Daphna G.; Klipstein, William M.

2004-01-01

A cesium fountain frequency standard has been developed as a ground testbed for the PARCS (Primary Atomic Reference Clock in Space) experiment, an experiment intended to fly on the International Space Station. We report on the performance of the fountain and describe some of the implementations motivated in large part by flight considerations, but of relevance for ground fountains. In particular, we report on a new technique for delivering cooling and trapping laser beams to the atom collection region, in which a given beam is recirculated three times effectively providing much more optical power than traditional configurations. Allan deviations down to 10 have been achieved with this method.

Effect of Sb content on the physical properties of Ge-Se-Te chalcogenide glasses

NASA Astrophysics Data System (ADS)

Vashist, Priyanka; Anjali, Patial, Balbir Singh; Thakur, Nagesh

2018-05-01

In the present study, the bulk as-(Se80Te20)94-xGe6Sbx (x = 0, 1, 2, 4, 6, 8) glasses were synthesized using melt quenching technique. The physical properties viz coordination number, lone pair of electrons, number of constraints, glass transition temperature, mean bond energy, cohesive energy, electro-negativity and average heat of atomization of the investigated composition are reported and discussed. It is inferred that on increasing Sb content; average coordination number, average number of constraints, mean bond energy, cohesive energy and glass transition temperature increases but lone pair of electrons, average heat of atomization and deviation of stoichiometry decreases.

1-Do-decyl-indoline-2,3-dione.

PubMed

Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen

2014-02-01

The structure of the title compound, C20H29NO2, is isotypic to that of its homologue 1-octylindoline-2,3-dione. The indoline ring and the two carbonyl-group O atoms are approximately coplanar, the largest deviation from the mean plane being 0.0760 (10) Å. The mean plane through the fused-ring system is nearly perpendicular to the mean plane passing through the 1-dodecyl chain [dihedral angle = 77.69 (5)°]. All C atoms of the dodecyl group are in an anti-periplanar arrangement. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network.

Advancing Navigation, Timing, and Science with the Deep Space Atomic Clock

NASA Technical Reports Server (NTRS)

Ely, Todd A.; Seubert, Jill; Bell, Julia

2014-01-01

NASA's Deep Space Atomic Clock mission is developing a small, highly stable mercury ion atomic clock with an Allan deviation of at most 1e-14 at one day, and with current estimates near 3e-15. This stability enables one-way radiometric tracking data with accuracy equivalent to and, in certain conditions, better than current two-way deep space tracking data; allowing a shift to a more efficient and flexible one-way deep space navigation architecture. DSAC-enabled one-way tracking will benefit navigation and radio science by increasing the quantity and quality of tracking data. Additionally, DSAC would be a key component to fully-autonomous onboard radio navigation useful for time-sensitive situations. Potential deep space applications of DSAC are presented, including orbit determination of a Mars orbiter and gravity science on a Europa flyby mission.

GENERAL P, TYPE-I S, AND TYPE-II S WAVES IN ANELASTIC SOLIDS; INHOMOGENEOUS WAVE FIELDS IN LOW-LOSS SOLIDS.

USGS Publications Warehouse

Borcherdt, Roger D.; Wennerberg, Leif

1985-01-01

The physical characteristics for general plane-wave radiation fields in an arbitrary linear viscoelastic solid are derived. Expressions for the characteristics of inhomogeneous wave fields, derived in terms of those for homogeneous fields, are utilized to specify the characteristics and a set of reference curves for general P and S wave fields in arbitrary viscoelastic solids as a function of wave inhomogeneity and intrinsic material absorption. The expressions show that an increase in inhomogeneity of the wave fields cause the velocity to decrease, the fractional-energy loss (Q** minus **1) to increase, the deviation of maximum energy flow with respect to phase propagation to increase, and the elliptical particle motions for P and type-I S waves to approach circularity. Q** minus **1 for inhomogeneous type-I S waves is shown to be greater than that for type-II S waves, with the deviation first increasing then decreasing with inhomogeneity. The mean energy densities (kinetic, potential, and total), the mean rate of energy dissipation, the mean energy flux, and Q** minus **1 for inhomogeneous waves are shown to be greater than corresponding characteristics for homogeneous waves, with the deviations increasing as the inhomogeneity is increased for waves of fixed maximum displacement amplitude.

Standard deviations of composition measurements in atom probe analyses. Part I conventional 1D atom probe.

PubMed

Danoix, F; Grancher, G; Bostel, A; Blavette, D

2007-09-01

Atom probe is a very powerful instrument to measure concentrations on a sub nanometric scale [M.K. Miller, G.D.W. Smith, Atom Probe Microanalysis, Principles and Applications to Materials Problems, Materials Research Society, Pittsburgh, 1989]. Atom probe is therefore a unique tool to study and characterise finely decomposed metallic materials. Composition profiles or 3D mapping can be realised by gathering elemental composition measurements. As the detector efficiency is generally not equal to 1, the measured compositions are only estimates of actual values. The variance of the estimates depends on which information is to be estimated. It can be calculated when the detection process is known. These two papers are devoted to give complete analytical derivation and expressions of the variance on composition measurements in several situations encountered when using atom probe. In the first paper, we will concentrate on the analytical derivation of the variance when estimation of compositions obtained from a conventional one dimension (1D) atom probe is considered. In particular, the existing expressions, and the basic hypotheses on which they rely, will be reconsidered, and complete analytical demonstrations established. In the second companion paper, the case of 3D atom probe will be treated, highlighting how the knowledge of the 3D position of detected ions modifies the analytical derivation of the variance of local composition data.

Crystal structure of tetra­aqua­(5,5′-dimethyl-2,2′-bipyridyl-κ2 N,N′)iron(II) sulfate

PubMed Central

Belamri, Yamine; Setifi, Fatima; Francuski, Bojana M.; Novaković, Sladjana B.; Zouaoui, Setifi

2014-01-01

In the title compound, [Fe(C12H12N2)(H2O)4]SO4, the central FeII ion is coordinated by two N atoms from the 5,5′-dimethyl-2,2′-bi­pyridine ligand and four water O atoms in a distorted octa­hedral geometry. The Fe—O coordination bond lengths vary from 2.080 (3) to 2.110 (3) Å, while the two Fe—N coordination bonds have practically identical lengths [2.175 (3) and 2.177 (3) Å]. The chelating N—Fe—N angle of 75.6 (1)° shows the largest deviation from an ideal octa­hedral geometry; the other coordination angles deviate from ideal values by 0.1 (1) to 9.1 (1)°. O—H⋯O hydrogen bonding between the four aqua ligands of the cationic complex and four O-atom acceptors of the anion leads to the formation of layers parallel to the ab plane. Neighbouring layers further inter­act by means of C—H⋯O and π–π inter­actions involving the laterally positioned bi­pyridine rings. The perpen­dicular distance between π–π inter­acting rings is 3.365 (2) Å, with a centroid–centroid distance of 3.702 (3) Å. PMID:25552988

Developing a diagnostic tool for measuring maximum effective temperature within high pressure electrodeless discharges

NASA Astrophysics Data System (ADS)

Whiting, Michael; Preston, Barry; Mucklejohn, Stuart; Santos, Monica; Lister, Graeme

2016-09-01

Here we present an investigation into the feasibility of creating a diagnostic tool for obtaining maximum arc temperature measurements within a high pressure electrodeless discharge; utilizing integrating sphere measurements of optically thin lines emitted from mercury atoms within commercially available high pressure mercury lamp arc tubes. The optically thin lines chosen were 577 nm and 1014 nm from a 250 W high pressure mercury lamp operated at various powers. The effective temperature could be calculated by considering the relative intensities of the two optically thin lines and comparison with the theoretical ratio of the temperature dependent power emitted from the lines derived from the atomic spectral data provided by NIST. The calculations gave effective arc temperatures of 5755, 5804 and 5820 K at 200, 225, 250 W respectively. This method was subsequently used as a basis for determining maximum effective arc temperature within microwave-driven electrodeless discharge capsules, with varying mercury content of 6.07, 9.4 and 12.95 mg within 1 × 10-6 m3 giving maximum effective temperatures of 5163, 4768 and 4715 K respectively at 240 W.

Electron density distribution and disordered crystal structure of 15R-SiAlON, SiAl{sub 4}O{sub 2}N{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Banno, Hiroki; Hanai, Takaaki; Asaka, Toru

2014-03-15

The crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} was characterized by laboratory X-ray powder diffraction (CuKα{sub 1}). The title compound is trigonal with space group R3-bar m. The hexagonal unit-cell dimensions (Z=3) are a=0.301332(3) nm, c=4.18616(4) nm and V=0.3291825(5) nm{sup 3}. The initial structural model was successfully derived by the charge-flipping method and further refined by the Rietveld method. The final structural model showed the positional disordering of one of the three (Si,Al) sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensitymore » partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=5.05%, S (=R{sub wp}/R{sub e})=1.21, R{sub p}=3.77%, R{sub B}=1.29% and R{sub F}=1.01%. The disordered crystal structure was successfully described by overlapping three types of domains with ordered atom arrangements. The distribution of atomic positions in one of the three types of domains can be achieved in the space group R3-bar m. The atom arrangements in the other two types of domains are noncentrosymmetrical with the space group R3m. These two structural configurations are related by the pseudo-symmetry inversion. -- Graphical abstract: A bird's eye view of electron densities up to 75.3% (0.133 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of SiAl{sub 4}O{sub 2}N{sub 4}. Highlights: • Crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping three types of domains with ordered atom arrangements.« less

Accurate cell counts in live mouse embryos using optical quadrature and differential interference contrast microscopy

NASA Astrophysics Data System (ADS)

Warger, William C., II; Newmark, Judith A.; Zhao, Bing; Warner, Carol M.; DiMarzio, Charles A.

2006-02-01

Present imaging techniques used in in vitro fertilization (IVF) clinics are unable to produce accurate cell counts in developing embryos past the eight-cell stage. We have developed a method that has produced accurate cell counts in live mouse embryos ranging from 13-25 cells by combining Differential Interference Contrast (DIC) and Optical Quadrature Microscopy. Optical Quadrature Microscopy is an interferometric imaging modality that measures the amplitude and phase of the signal beam that travels through the embryo. The phase is transformed into an image of optical path length difference, which is used to determine the maximum optical path length deviation of a single cell. DIC microscopy gives distinct cell boundaries for cells within the focal plane when other cells do not lie in the path to the objective. Fitting an ellipse to the boundary of a single cell in the DIC image and combining it with the maximum optical path length deviation of a single cell creates an ellipsoidal model cell of optical path length deviation. Subtracting the model cell from the Optical Quadrature image will either show the optical path length deviation of the culture medium or reveal another cell underneath. Once all the boundaries are used in the DIC image, the subtracted Optical Quadrature image is analyzed to determine the cell boundaries of the remaining cells. The final cell count is produced when no more cells can be subtracted. We have produced exact cell counts on 5 samples, which have been validated by Epi-Fluorescence images of Hoechst stained nuclei.

Experimental Verification of the Streamline Curvature Numerical Analysis Method Applied to the Flow through an Axial Flow Fan.

DTIC Science & Technology

1980-05-28

Total Deviation Angles and Measured Inlet Axial Velocity . . . . 55 ix LIST OF FIGURES (Continued) Figure Page 19 Points Defining Blade Sections of...distance from leading edge to point of maximum camber along chord line ar tip vortex core radius AVR axial velocity ratio (Vx /V x c chord length CL tip...yaw ceoefficient d longitudinal distance from leading edge to tip vortex calculation point G distance from chord line to maximum camber point K cascade

Fast adiabatic quantum state transfer and entanglement generation between two atoms via dressed states

PubMed Central

Wu, Jin-Lei; Ji, Xin; Zhang, Shou

2017-01-01

We propose a dressed-state scheme to achieve shortcuts to adiabaticity in atom-cavity quantum electrodynamics for speeding up adiabatic two-atom quantum state transfer and maximum entanglement generation. Compared with stimulated Raman adiabatic passage, the dressed-state scheme greatly shortens the operation time in a non-adiabatic way. By means of some numerical simulations, we determine the parameters which can guarantee the feasibility and efficiency both in theory and experiment. Besides, numerical simulations also show the scheme is robust against the variations in the parameters, atomic spontaneous emissions and the photon leakages from the cavity. PMID:28397793

Influence of ambient air pressure on effervescent atomization

NASA Technical Reports Server (NTRS)

Chen, S. K.; Lefebvre, A. H.; Rollbuhler, J.

1993-01-01

The influence of ambient air pressure on the drop-size distributions produced in effervescent atomization is examined in this article. Also investigated are the effects on spray characteristics of variations in air/liquid mass ratio, liquid-injection pressure, and atomizer discharge-orifice diameter at different levels of ambient air pressure. It is found that continuous increase in air pressure above the normal atmospheric value causes the mean drop-size to first increase up to a maximum value and then decline. An explanation for this characteristic is provided in terms of the various contributing factors to the overall atomization process. It is also observed that changes in atomizer geometry and operating conditions have little effect on the distribution of drop-sizes in the spray.

The Dynamics of Quantum Discord and Entanglement of Three Atoms Coupled to Three Spatially Separate Cavities

NASA Astrophysics Data System (ADS)

He, Juan; Wu, Tao; Ye, Liu

2013-10-01

In this paper, we study the dynamics of quantum discord and entanglement of three identical two-level atoms simultaneously resonantly interacting with three spatially separate single-mode of high- Q cavities respectively. Taking advantage of the depiction quantum discord and entanglement of formation (EoF), we conclude that the discord and entanglement of atoms and cavities can be mediated by changing some parameters and the maximum values of discord and entanglement are independent on the couplings of cavities and atoms. In particular, there also exists quantum discord sudden death as well as entanglement sudden death and the time interval of the former is shorter than that of the later in the proposed quantum system. It is shown that the discord and entanglement of any two atoms among three atoms can be transferred to the corresponding cavities, and there exists discord and entanglement exchanging between the atoms and the corresponding cavities.

Implementation of a dose gradient method into optimization of dose distribution in prostate cancer 3D-CRT plans

PubMed Central

Giżyńska, Marta K.; Kukołowicz, Paweł F.; Kordowski, Paweł

2014-01-01

Aim The aim of this work is to present a method of beam weight and wedge angle optimization for patients with prostate cancer. Background 3D-CRT is usually realized with forward planning based on a trial and error method. Several authors have published a few methods of beam weight optimization applicable to the 3D-CRT. Still, none on these methods is in common use. Materials and methods Optimization is based on the assumption that the best plan is achieved if dose gradient at ICRU point is equal to zero. Our optimization algorithm requires beam quality index, depth of maximum dose, profiles of wedged fields and maximum dose to femoral heads. The method was tested for 10 patients with prostate cancer, treated with the 3-field technique. Optimized plans were compared with plans prepared by 12 experienced planners. Dose standard deviation in target volume, and minimum and maximum doses were analyzed. Results The quality of plans obtained with the proposed optimization algorithms was comparable to that prepared by experienced planners. Mean difference in target dose standard deviation was 0.1% in favor of the plans prepared by planners for optimization of beam weights and wedge angles. Introducing a correction factor for patient body outline for dose gradient at ICRU point improved dose distribution homogeneity. On average, a 0.1% lower standard deviation was achieved with the optimization algorithm. No significant difference in mean dose–volume histogram for the rectum was observed. Conclusions Optimization shortens very much time planning. The average planning time was 5 min and less than a minute for forward and computer optimization, respectively. PMID:25337411

Maximum Entropy, Word-Frequency, Chinese Characters, and Multiple Meanings

PubMed Central

Yan, Xiaoyong; Minnhagen, Petter

2015-01-01

The word-frequency distribution of a text written by an author is well accounted for by a maximum entropy distribution, the RGF (random group formation)-prediction. The RGF-distribution is completely determined by the a priori values of the total number of words in the text (M), the number of distinct words (N) and the number of repetitions of the most common word (kmax). It is here shown that this maximum entropy prediction also describes a text written in Chinese characters. In particular it is shown that although the same Chinese text written in words and Chinese characters have quite differently shaped distributions, they are nevertheless both well predicted by their respective three a priori characteristic values. It is pointed out that this is analogous to the change in the shape of the distribution when translating a given text to another language. Another consequence of the RGF-prediction is that taking a part of a long text will change the input parameters (M, N, kmax) and consequently also the shape of the frequency distribution. This is explicitly confirmed for texts written in Chinese characters. Since the RGF-prediction has no system-specific information beyond the three a priori values (M, N, kmax), any specific language characteristic has to be sought in systematic deviations from the RGF-prediction and the measured frequencies. One such systematic deviation is identified and, through a statistical information theoretical argument and an extended RGF-model, it is proposed that this deviation is caused by multiple meanings of Chinese characters. The effect is stronger for Chinese characters than for Chinese words. The relation between Zipf’s law, the Simon-model for texts and the present results are discussed. PMID:25955175

Social smile reproducibility using 3-D stereophotogrammetry and reverse engineering technology.

PubMed

Dindaroğlu, Furkan; Duran, Gökhan Serhat; Görgülü, Serkan; Yetkiner, Enver

2016-05-01

To assess the range of social smile reproducibility using 3-D stereophotogrammetry and reverse engineering technology. Social smile images of white adolescents (N  =  15, mean age  =  15.4 ±1.5 years; range  =  14-17 years) were obtained using 3dMDFlex (3dMD, Atlanta, Ga). Each participant was asked to produce 16 social smiles at 3-minute intervals. All images were obtained in natural head position. Alignment of images, segmentation of smile area, and 3-D deviation analysis were carried out using Geomagic Control software (3D Systems Inc, Cary, NC). A single image was taken as a reference, and the remaining 15 images were compared with the reference image to evaluate positive and negative deviations. The differences between the mean deviation limits of participants with the highest and the lowest deviations and the total mean deviations were evaluated using Bland-Altman Plots. Minimum and maximum deviations of a single image from the reference image were 0.34 and 2.69 mm, respectively. Lowest deviation between two images was within 0.5 mm and 1.54 mm among all participants (mean, 0.96 ± 0.21 mm), and the highest deviation was between 0.41 mm and 2.69 mm (mean, 1.53 ± 0.46 mm). For a single patient, when all alignments were considered together, the mean deviation was between 0.32 ± 0.10 mm and 0.59 ± 0.24 mm. Mean deviation for one image was between 0.14 and 1.21 mm. The range of reproducibility of the social smile presented individual variability, but this variation was not clinically significant or detectable under routine clinical observation.

River gradient anomalies reveal recent tectonic movements when assuming an exponential gradient decrease along a river course

NASA Astrophysics Data System (ADS)

Žibret, Gorazd; Žibret, Lea

2017-03-01

High resolution digital models, combined with GIS or other terrain modelling software, allow many new possibilities in geoscience. In this paper we develop, describe and test a novel method, the GLA method, to detect active tectonic uplift or subsidence along river courses. It is a modification of Hack's SL-index method in order to overcome the disadvantages of the latter. The core assumption of the GLA method is that over geological time river profiles quickly adjust to follow an exponential decrease in elevation along the river course. Any large deviation can be attributed to active tectonic movement, or to disturbances in erosion/sedimentation processes caused by an anthropogenic structure (e.g. artificial dam). During the testing phase, the locations of identified deviations were compared to the locations of faults, identified on a 1:100,000 geological map. Results show that higher magnitude deviations are found within a maximum radius of 200 m from the fault, and the majority of detected deviations within a maximum radius of 600 m from faults or thrusts. However, these results are not the best that could be obtained because the geological map that was used (and the only one available for the area) is not of the appropriate scale, and was therefore not precise enough. Comparison of deviation magnitudes against PSInSAR measurements of vertical displacements in the vicinity revealed that in spite of the very few suitable points available, a good correlation between both independent methods was obtained (R2 = 0.68 for the E research area and R2 = 0.69 for the W research area). The GLA method was applied to the three test sites where previous studies have shown active tectonic movements. It shows that deviations occur at the intersections between active faults and river courses, as well as also correctly detected active uplift, attributed to the increased sedimentation rate above an artificial hydropower dam, and an increased erosion rate below. The method gives promising results, and it is acknowledged that the GLA method needs to be tested in other locations around the world.

SU-F-T-640: Feasibility of Using a Commercially Available Surface Guided Radiotherapy System with An Open-Face SRS Immobilization System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chinsky, B; Patel, R; Roeske, J

Purpose: To evaluate the inherent accuracy of using a surface guided radiotherapy system (SGRT) in the setup and monitoring of patients receiving stereotactic radiosurgery with an open-face SRS immobilization system. Methods: An anthropomorphic head phantom was set up using the Qfix Encompass SRS Immobilization System on a Varian Edge with OSMS and Varian TrueBeam with AlignRT. The phantom was positioned at 0° gantry and couch. A reference image was acquired using the SGRT system and an ROI was created over the mask opening. The couch and gantry were rotated to different combinations focusing on clinically used SRS gantry/couch combinations andmore » those blocking the SGRT cameras. Perceived surface deviation by the SGRT system from the reference image was recorded. A Winston-Lutz test was performed on couch angles tested and used to exclude couch walkout. The deviation magnitude was calculated using translational values and rotational raw values were recorded. Results: The maximum couch walkouts were: 0.4mm (Edge) and 0.5mm (TB). Solely rotating the gantry resulted in a median couch deviation of 0.2mm and range of 0.1–0.3mm for both linacs. Only rotating the couch (0° gantry) resulted in median deviations of 0.6mm and 0.5mm with ranges of 0.3–1.0mm and 0.3–0.7mm for the Edge and TB, respectively. Combining gantry and couch rotations, the median deviations were 0.7mm and 0.9mm with ranges of 0.3–1.1mm and 0.2–1.9mm for the Edge and TB, respectively. Including all combinations, rotation, roll, and pitch median deviations ranged from 0.1–0.3° with pitch demonstrating consistently higher values and a maximum deviation of 1.0° (both linacs). Conclusion: SGRT is a reliable monitoring tool, though taking into account system fluctuations, 1mm is too restrictive a site tolerance to use with the Qfix Encompass mask. Gantry rotation has little effect on system fluctuation even with camera blockage, whereas couch rotation has a larger effect.« less

A note on the accuracy of KS-DFT densities

NASA Astrophysics Data System (ADS)

Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.

2017-11-01

The accuracy of the density of wave function methods and Kohn-Sham (KS) density functionals is studied using moments of the density, ⟨rn ⟩ =∫ ρ (r )rnd τ =∫0∞4 π r2ρ (r ) rnd r ,where n =-1 ,-2,0,1,2 ,and 3 provides information about the short- and long-range behavior of the density. Coupled cluster (CC) singles, doubles, and perturbative triples (CCSD(T)) is considered as the reference density. Three test sets are considered: boron through neon neutral atoms, two and four electron cations, and 3d transition metals. The total density and valence only density are distinguished by dropping appropriate core orbitals. Among density functionals tested, CAMQTP00 and ωB97x show the least deviation for boron through neon neutral atoms. They also show accurate eigenvalues for the HOMO indicating that they should have a more correct long-range behavior for the density. For transition metals, some density functional approximations outperform some wave function methods, suggesting that the KS determinant could be a better starting point for some kinds of correlated calculations. By using generalized many-body perturbation theory (MBPT), the convergence of second-, third-, and fourth-order KS-MBPT for the density is addressed as it converges to the infinite-order coupled cluster result. For the transition metal test set, the deviations in the KS density functional theory methods depend on the amount of exact exchange the functional uses. Functionals with exact exchange close to 25% show smaller deviations from the CCSD(T) density.

Methods of analysis by the U.S. Geological Survey National Water Quality Laboratory; determination of low-level silver by graphite furnace atomic absorption spectrophotometry

USGS Publications Warehouse

Damrau, D.L.

1993-01-01

Increased awareness of the quality of water in the United States has led to the development of a method for determining low levels (0.2-5.0 microg/L) of silver in water samples. Use of graphite furnace atomic absorption spectrophotometry provides a sensitive, precise, and accurate method for determining low-level silver in samples of low ionic-strength water, precipitation water, and natural water. The minimum detection limit determined for low-level silver is 0.2 microg/L. Precision data were collected on natural-water samples and SRWS (Standard Reference Water Samples). The overall percent relative standard deviation for natural-water samples with silver concentrations more than 0.2 microg/L was less than 40 percent throughout the analytical range. For the SRWS with concentrations more than 0.2 microg/L, the overall percent relative standard deviation was less than 25 percent throughout the analytical range. The accuracy of the results was determined by spiking 6 natural-water samples with different known concentrations of the silver standard. The recoveries ranged from 61 to 119 percent at the 0.5-microg/L spike level. At the 1.25-microg/L spike level, the recoveries ranged from 92 to 106 percent. For the high spike level at 3.0 microg/L, the recoveries ranged from 65 to 113 percent. The measured concentrations of silver obtained from known samples were within the Branch of Quality Assurance accepted limits of 1 1/2 standard deviations on the basis of the SRWS program for Inter-Laboratory studies.

Matrix Synthesis of Graphene on a Diamond Surface and Its Simulation

NASA Astrophysics Data System (ADS)

Alekseev, N. I.

2018-07-01

A quantum-chemical simulation is performed for the transformation of the upper sublayer of carbon atoms in the lattice of single-crystal diamond into a flat graphene lattice under the influence of the atoms of a molten copper film on the diamond surface. It is established that the stable system configuration corresponds to the thermally activated motion of carbon atoms in the lower sublayer of the interface diamond layer to the position of graphene, i.e., at the same level as the atoms of the upper sublayer. The energy gain in comparison to the noninteracting subsystems of the copper and diamond atoms is approximately 0.7 eV per atom of the lower sublayer. The maximum size of the resulting graphene film is estimated and a possible mechanism for its rupture is considered.

System and method of vehicle operating condition management

DOEpatents

Sujan, Vivek A.; Vajapeyazula, Phani; Follen, Kenneth; Wu, An; Moffett, Barty L.

2015-10-20

A vehicle operating condition profile can be determined over a given route while also considering imposed constraints such as deviation from time targets, deviation from maximum governed speed limits, etc. Given current vehicle speed, engine state and transmission state, the present disclosure optimally manages the engine map and transmission to provide a recommended vehicle operating condition that optimizes fuel consumption in transitioning from one vehicle state to a target state. Exemplary embodiments provide for offline and online optimizations relative to fuel consumption. The benefit is increased freight efficiency in transporting cargo from source to destination by minimizing fuel consumption and maintaining drivability.

A product Pearson-type VII density distribution

NASA Astrophysics Data System (ADS)

Nadarajah, Saralees; Kotz, Samuel

2008-01-01

The Pearson-type VII distributions (containing the Student's t distributions) are becoming increasing prominent and are being considered as competitors to the normal distribution. Motivated by real examples in decision sciences, Bayesian statistics, probability theory and Physics, a new Pearson-type VII distribution is introduced by taking the product of two Pearson-type VII pdfs. Various structural properties of this distribution are derived, including its cdf, moments, mean deviation about the mean, mean deviation about the median, entropy, asymptotic distribution of the extreme order statistics, maximum likelihood estimates and the Fisher information matrix. Finally, an application to a Bayesian testing problem is illustrated.

Diagnostics for insufficiencies of posterior calculations in Bayesian signal inference.

PubMed

Dorn, Sebastian; Oppermann, Niels; Ensslin, Torsten A

2013-11-01

We present an error-diagnostic validation method for posterior distributions in Bayesian signal inference, an advancement of a previous work. It transfers deviations from the correct posterior into characteristic deviations from a uniform distribution of a quantity constructed for this purpose. We show that this method is able to reveal and discriminate several kinds of numerical and approximation errors, as well as their impact on the posterior distribution. For this we present four typical analytical examples of posteriors with incorrect variance, skewness, position of the maximum, or normalization. We show further how this test can be applied to multidimensional signals.

Machine-Specific Magnetic Resonance Imaging Quality Control Procedures for Stereotactic Radiosurgery Treatment Planning

PubMed Central

Taghizadeh, Somayeh; Yang, Claus Chunli; R. Kanakamedala, Madhava; Morris, Bart; Vijayakumar, Srinivasan

2017-01-01

Purpose Magnetic resonance (MR) images are necessary for accurate contouring of intracranial targets, determination of gross target volume and evaluation of organs at risk during stereotactic radiosurgery (SRS) treatment planning procedures. Many centers use magnetic resonance imaging (MRI) simulators or regular diagnostic MRI machines for SRS treatment planning; while both types of machine require two stages of quality control (QC), both machine- and patient-specific, before use for SRS, no accepted guidelines for such QC currently exist. This article describes appropriate machine-specific QC procedures for SRS applications. Methods and materials We describe the adaptation of American College of Radiology (ACR)-recommended QC tests using an ACR MRI phantom for SRS treatment planning. In addition, commercial Quasar MRID3D and Quasar GRID3D phantoms were used to evaluate the effects of static magnetic field (B0) inhomogeneity, gradient nonlinearity, and a Leksell G frame (SRS frame) and its accessories on geometrical distortion in MR images. Results QC procedures found in-plane distortions (Maximum = 3.5 mm, Mean = 0.91 mm, Standard deviation = 0.67 mm, >2.5 mm (%) = 2) in X-direction (Maximum = 2.51 mm, Mean = 0.52 mm, Standard deviation = 0.39 mm, > 2.5 mm (%) = 0) and in Y-direction (Maximum = 13. 1 mm , Mean = 2.38 mm, Standard deviation = 2.45 mm, > 2.5 mm (%) = 34) in Z-direction and < 1 mm distortion at a head-sized region of interest. MR images acquired using a Leksell G frame and localization devices showed a mean absolute deviation of 2.3 mm from isocenter. The results of modified ACR tests were all within recommended limits, and baseline measurements have been defined for regular weekly QC tests. Conclusions With appropriate QC procedures in place, it is possible to routinely obtain clinically useful MR images suitable for SRS treatment planning purposes. MRI examination for SRS planning can benefit from the improved localization and planning possible with the superior image quality and soft tissue contrast achieved under optimal conditions. PMID:29487771

Machine-Specific Magnetic Resonance Imaging Quality Control Procedures for Stereotactic Radiosurgery Treatment Planning.

PubMed

Fatemi, Ali; Taghizadeh, Somayeh; Yang, Claus Chunli; R Kanakamedala, Madhava; Morris, Bart; Vijayakumar, Srinivasan

2017-12-18

Purpose Magnetic resonance (MR) images are necessary for accurate contouring of intracranial targets, determination of gross target volume and evaluation of organs at risk during stereotactic radiosurgery (SRS) treatment planning procedures. Many centers use magnetic resonance imaging (MRI) simulators or regular diagnostic MRI machines for SRS treatment planning; while both types of machine require two stages of quality control (QC), both machine- and patient-specific, before use for SRS, no accepted guidelines for such QC currently exist. This article describes appropriate machine-specific QC procedures for SRS applications. Methods and materials We describe the adaptation of American College of Radiology (ACR)-recommended QC tests using an ACR MRI phantom for SRS treatment planning. In addition, commercial Quasar MRID 3D and Quasar GRID 3D phantoms were used to evaluate the effects of static magnetic field (B 0 ) inhomogeneity, gradient nonlinearity, and a Leksell G frame (SRS frame) and its accessories on geometrical distortion in MR images. Results QC procedures found in-plane distortions (Maximum = 3.5 mm, Mean = 0.91 mm, Standard deviation = 0.67 mm, >2.5 mm (%) = 2) in X-direction (Maximum = 2.51 mm, Mean = 0.52 mm, Standard deviation = 0.39 mm, > 2.5 mm (%) = 0) and in Y-direction (Maximum = 13. 1 mm , Mean = 2.38 mm, Standard deviation = 2.45 mm, > 2.5 mm (%) = 34) in Z-direction and < 1 mm distortion at a head-sized region of interest. MR images acquired using a Leksell G frame and localization devices showed a mean absolute deviation of 2.3 mm from isocenter. The results of modified ACR tests were all within recommended limits, and baseline measurements have been defined for regular weekly QC tests. Conclusions With appropriate QC procedures in place, it is possible to routinely obtain clinically useful MR images suitable for SRS treatment planning purposes. MRI examination for SRS planning can benefit from the improved localization and planning possible with the superior image quality and soft tissue contrast achieved under optimal conditions.

Monte Carlo simulation of a cesium atom beam in a magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Jiang, E-mail: chernjiang@aliyun.com; Zhu, Hongwei; Ma, Yinguang

2015-03-07

We present Monte Carlo simulations of the deflection of a beam of {sup 133}Cs atoms in a two wire magnetic field. Our results reveal the relationship between transmission rate of the atoms and incident parameters. Incident angle and position of the beam with maximum transmission are obtained from the simulations. The effect of the deflection field on the spatial distribution (beam profile) of {sup 133}Cs is derived. The method will help with the design of magnetic deflection experiments and to extract the magnetic properties from such experiments.

Excited atoms in the free-burning Ar arc: treatment of the resonance radiation

NASA Astrophysics Data System (ADS)

Golubovskii, Yu; Kalanov, D.; Gortschakow, S.; Baeva, M.; Uhrlandt, D.

2016-11-01

The collisional-radiative model with an emphasis on the accurate treatment of the resonance radiation transport is developed and applied to the free-burning Ar arc plasma. This model allows for analysis of the influence of resonance radiation on the spatial density profiles of the atoms in different excited states. The comparison of the radial density profiles obtained using an effective transition probability approximation with the results of the accurate solution demonstrates the distinct impact of transport on the profiles and absolute densities of the excited atoms, especially in the arc fringes. The departures from the Saha-Boltzmann equilibrium distributions, caused by different radiative transitions, are analyzed. For the case of the DC arc, the local thermodynamic equilibrium (LTE) state holds close to the arc axis, while strong deviations from the equilibrium state on the periphery occur. In the intermediate radial positions the conditions of partial LTE are fulfilled.

Cross-section and rate formulas for electron-impact ionization, excitation, deexcitation, and total depopulation of excited atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vriens, L.; Smeets, A.H.M.

1980-09-01

For electron-induced ionization, excitation, and de-excitation, mainly from excited atomic states, a detailed analysis is presented of the dependence of the cross sections and rate coefficients on electron energy and temperature, and on atomic parameters. A wide energy range is covered, including sudden as well as adiabatic collisions. By combining the available experimental and theoretical information, a set of simple analytical formulas is constructed for the cross sections and rate coefficients of the processes mentioned, for the total depopulation, and for three-body recombination. The formulas account for large deviations from classical and semiclassical scaling, as found for excitation. They agreemore » with experimental data and with the theories in their respective ranges of validity, but have a wider range of validity than the separate theories. The simple analytical form further facilitates the application in plasma modeling.« less

Asymptotic inference in system identification for the atom maser.

PubMed

Catana, Catalin; van Horssen, Merlijn; Guta, Madalin

2012-11-28

System identification is closely related to control theory and plays an increasing role in quantum engineering. In the quantum set-up, system identification is usually equated to process tomography, i.e. estimating a channel by probing it repeatedly with different input states. However, for quantum dynamical systems such as quantum Markov processes, it is more natural to consider the estimation based on continuous measurements of the output, with a given input that may be stationary. We address this problem using asymptotic statistics tools, for the specific example of estimating the Rabi frequency of an atom maser. We compute the Fisher information of different measurement processes as well as the quantum Fisher information of the atom maser, and establish the local asymptotic normality of these statistical models. The statistical notions can be expressed in terms of spectral properties of certain deformed Markov generators, and the connection to large deviations is briefly discussed.

4-(4-Bromo-phen-yl)-1-(2,6-difluoro-benz-yl)-3-(3,4,5-trimeth-oxy-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

PubMed

Fun, Hoong-Kun; Ooi, Chin Wei; Chandrakantha, B; Isloor, Arun M; Shetty, Prakash

2012-01-01

In the title compound, C(24)H(20)BrF(2)N(3)O(3)S, the triazole ring (r.m.s. deviation = 0.0107 Å) makes dihedral angles of 28.18 (14), 63.76 (14) and 77.01 (18)°, respectively, with the trimeth-oxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta meth-oxy groups are roughly coplanar with their ring [displacements = -0.289 (4) and 0.083 (7) Å], whereas the C atom of the para group is displaced [1.117 (3) Å]. In the crystal, inversion dimers linked by two pairs of C-H⋯O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R(2) (2)(8).

Temperature and radiation effects at the fluorine K-edge in LiF

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwartz, Craig P.; Ponce, Francisco; Friedrich, Stephan

Here, the fluorine K-edge of LiF is studied both experimentally and theoretically as a function of temperature. Instantaneous thermal fluctuations in atomic positions are shown in molecular dynamics simulations to increase in amplitude from 0.029 to 0.064 nm in the temperature range from 40 to 298 K. This is sufficient to cause instantaneous deviations from local octahedral atomic symmetry in this rock-salt crystal, resulting in altered electronic structure. The lowered symmetry of the lowest core-excited states of fluorine atoms is evident in X-ray absorption spectra at the F K-edge. In addition, sufficient radiation exposure produces a new X-ray absorption peak,more » below the F K-edge of LiF, which is assigned to defects in LiF based on both calculations and comparison to previous experiments.« less

Temperature and radiation effects at the fluorine K-edge in LiF

DOE PAGES

Schwartz, Craig P.; Ponce, Francisco; Friedrich, Stephan; ...

2017-05-30

Here, the fluorine K-edge of LiF is studied both experimentally and theoretically as a function of temperature. Instantaneous thermal fluctuations in atomic positions are shown in molecular dynamics simulations to increase in amplitude from 0.029 to 0.064 nm in the temperature range from 40 to 298 K. This is sufficient to cause instantaneous deviations from local octahedral atomic symmetry in this rock-salt crystal, resulting in altered electronic structure. The lowered symmetry of the lowest core-excited states of fluorine atoms is evident in X-ray absorption spectra at the F K-edge. In addition, sufficient radiation exposure produces a new X-ray absorption peak,more » below the F K-edge of LiF, which is assigned to defects in LiF based on both calculations and comparison to previous experiments.« less

Spontaneous light emission by atomic hydrogen: Fermi's golden rule without cheating

NASA Astrophysics Data System (ADS)

Debierre, V.; Durt, T.; Nicolet, A.; Zolla, F.

2015-10-01

Focusing on the 2 p- 1 s transition in atomic hydrogen, we investigate through first order perturbation theory the time evolution of the survival probability of an electron initially taken to be in the excited (2 p) state. We examine both the results yielded by the standard dipole approximation for the coupling between the atom and the electromagnetic field - for which we propose a cutoff-independent regularisation - and those yielded by the exact coupling function. In both cases, Fermi's golden rule is shown to be an excellent approximation for the system at hand: we found its maximal deviation from the exact behaviour of the system to be of order 10-8 /10-7. Our treatment also yields a rigorous prescription for the choice of the optimal cutoff frequency in the dipole approximation. With our cutoff, the predictions of the dipole approximation are almost indistinguishable at all times from the exact dynamics of the system.

Characterization of Oxygen Defect Clusters in UO2+ x Using Neutron Scattering and PDF Analysis.

PubMed

Ma, Yue; Garcia, Philippe; Lechelle, Jacques; Miard, Audrey; Desgranges, Lionel; Baldinozzi, Gianguido; Simeone, David; Fischer, Henry E

2018-06-18

In hyper-stoichiometric uranium oxide, both neutron diffraction work and, more recently, theoretical analyses report the existence of clusters such as the 2:2:2 cluster, comprising two anion vacancies and two types of anion interstitials. However, little is known about whether there exists a region of low deviation-from-stoichiometry in which defects remain isolated, or indeed whether at high deviation-from-stoichiometry defect clusters prevail that contain more excess oxygen atoms than the di-interstitial cluster. In this study, we report pair distribution function (PDF) analyses of UO 2 and UO 2+ x ( x ≈ 0.007 and x ≈ 0.16) samples obtained from high-temperature in situ neutron scattering experiments. PDF refinement for the lower deviation from stoichiometry sample suggests the system is too dilute to differentiate between isolated defects and di-interstitial clusters. For the UO 2.16 sample, several defect structures are tested, and it is found that the data are best represented assuming the presence of center-occupied cuboctahedra.

A method to estimate statistical errors of properties derived from charge-density modelling

PubMed Central

Lecomte, Claude

2018-01-01

Estimating uncertainties of property values derived from a charge-density model is not straightforward. A methodology, based on calculation of sample standard deviations (SSD) of properties using randomly deviating charge-density models, is proposed with the MoPro software. The parameter shifts applied in the deviating models are generated in order to respect the variance–covariance matrix issued from the least-squares refinement. This ‘SSD methodology’ procedure can be applied to estimate uncertainties of any property related to a charge-density model obtained by least-squares fitting. This includes topological properties such as critical point coordinates, electron density, Laplacian and ellipticity at critical points and charges integrated over atomic basins. Errors on electrostatic potentials and interaction energies are also available now through this procedure. The method is exemplified with the charge density of compound (E)-5-phenylpent-1-enylboronic acid, refined at 0.45 Å resolution. The procedure is implemented in the freely available MoPro program dedicated to charge-density refinement and modelling. PMID:29724964

Interstitial copper defect induced reconstruction of a new ;CuO4; quadrilateral in CaCu3Ti4O12: A first-principles study

NASA Astrophysics Data System (ADS)

Xiao, Haibo; Xu, Linfang; Wang, Ruilong; Yang, Changping

2017-09-01

The geometric structure, electronic structure and formation energy of CaCu3Ti4O12 (CCTO) with interstitial copper atom have been studied using the density-functional method within the GGA approximation. Result of structural optimization shows that the interstitial Cu-atom (Cu7) prefers to occupy a special location which is symmetrical with an intrinsic copper atom (Cu13) deviated from the normal site. The mulliken analysis indicates the loss of electrons from interstitial atom (Cu7) and Cu13 are only half more of the losing in other copper atom, which reveals a characteristics of covalent bonding between Cu7/Cu13 and surrounding oxygen atoms respectively. Meanwhile, it is found from electron density difference (EDD) and orbital analysis that the introduction of interstitial Cu atom causes prominent structural reconstruction of a new ;CuO4; quadrilateral. Moreover, the new ;CuO4; planar leads to a corresponding electronic reconstruction in the hybridization between Cu7/Cu13 3d and O 2p at the vicinity of fermi surface, for which a new conductive filament channel comes into being. Besides, the formation energies of the interstitial defects in various charge states are corrected with the value of 2.18, -4.17 and -9.46 eV for charge of 0, 1+ and 2+, respectively.

Variability of medial and posterior offset in patients with fourth-generation stemmed shoulder arthroplasty.

PubMed

Irlenbusch, Ulrich; Berth, Alexander; Blatter, Georges; Zenz, Peter

2012-03-01

Most anthropometric data on the proximal humerus has been obtained from deceased healthy individuals with no deformities. Endoprostheses are implanted for primary and secondary osteoarthritis, rheumatoid arthritis,humeral-head necrosis, fracture sequelae and other humeral-head deformities. This indicates that pathologicoanatomical variability may be greater than previously assumed. We therefore investigated a group of patients with typical shoulder replacement diagnoses, including posttraumatic and rheumatic deformities. One hundred and twenty-two patients with a double eccentrically adjustable shaft endoprosthesis served as a specific dimension gauge to determine in vivo the individual humeral-head rotation centres from the position of the adjustable prosthesis taper and the eccentric head. All prosthesis heads were positioned eccentrically.The entire adjustment range of the prosthesis of 12 mm medial/lateral and 6 mm dorsal/ventral was required. Mean values for effective offset were 5.84 mm mediolaterally[standard deviation (SD) 1.95, minimum +2, maximum +11]and 1.71 mm anteroposteriorly (SD 1.71, minimum −3,maximum 3 mm), averaging 5.16 mm (SD 1.76, minimum +2,maximum + 10). The posterior offset averaged 1.85 mm(SD 1.85, minimum −1, maximum + 6 mm). In summary, variability of the combined medial and dorsal offset of the humeral-head rotational centre determined in patients with typical underlying diagnoses in shoulder replacement was not greater than that recorded in the literature for healthy deceased patients.The range of deviation is substantial and shows the need for an adjustable prosthetic system.

Shear thinning effects on blood flow in straight and curved tubes

NASA Astrophysics Data System (ADS)

Cherry, Erica M.; Eaton, John K.

2013-07-01

Simulations were performed to determine the magnitude and types of errors one can expect when approximating blood in large arteries as a Newtonian fluid, particularly in the presence of secondary flows. This was accomplished by running steady simulations of blood flow in straight and curved tubes using both Newtonian and shear-thinning viscosity models. In the shear-thinning simulations, the viscosity was modeled as a shear rate-dependent function fit to experimental data. Simulations in straight tubes were modeled after physiologically relevant arterial flows, and flow parameters for the curved tube simulations were chosen to examine a variety of secondary flow strengths. The diameters ranged from 1 mm to 10 mm and the Reynolds numbers from 24 to 1500. Pressure and velocity data are reported for all simulations. In the straight tube simulations, the shear-thinning flows had flattened velocity profiles and higher pressure gradients compared to the Newtonian simulations. In the curved tube flows, the shear-thinning simulations tended to have blunted axial velocity profiles, decreased secondary flow strengths, and decreased axial vorticity compared to the Newtonian simulations. The cross-sectionally averaged pressure drops in the curved tubes were higher in the shear-thinning flows at low Reynolds number but lower at high Reynolds number. The maximum deviation in secondary flow magnitude averaged over the cross sectional area was 19% of the maximum secondary flow and the maximum deviation in axial vorticity was 25% of the maximum vorticity.

Jet Velocity Profile Effects on Spray Characteristics of Impinging Jets at High Reynolds and Weber Numbers

NASA Astrophysics Data System (ADS)

Rodrigues, Neil S.; Kulkarni, Varun; Sojka, Paul E.

2014-11-01

While like-on-like doublet impinging jet atomization has been extensively studied in the literature, there is poor agreement between experimentally observed spray characteristics and theoretical predictions (Ryan et al. 1995, Anderson et al. 2006). Recent works (Bremond and Villermaux 2006, Choo and Kang 2007) have introduced a non-uniform jet velocity profile, which lead to a deviation from the standard assumptions for the sheet velocity and the sheet thickness parameter. These works have assumed a parabolic profile to serve as another limit to the traditional uniform jet velocity profile assumption. Incorporating a non-uniform jet velocity profile results in the sheet velocity and the sheet thickness parameter depending on the sheet azimuthal angle. In this work, the 1/7th power-law turbulent velocity profile is assumed to provide a closer match to the flow behavior of jets at high Reynolds and Weber numbers, which correspond to the impact wave regime. Predictions for the maximum wavelength, sheet breakup length, ligament diameter, and drop diameter are compared with experimental observations. The results demonstrate better agreement between experimentally measured values and predictions, compared to previous models. U.S. Army Research Office under the Multi-University Research Initiative Grant Number W911NF-08-1-0171.

Solid phase extraction of trace amounts of cadmium(II) ions in water and food samples using iron magnetite nanoparticles modified by sodium dodecyl sulfate and 2-mercaptobenzothiazole.

PubMed

Abbasi, Shahriar; ShanbehDehbalai, Mehdi; Khani, Hossein

2017-03-01

A new, simple and rapid method for solid phase extraction and preconcentration of trace amounts of cadmium ions using 2-mercaptobenzothiazole/sodium dodecyl sulfate immobilized on magnetite nanoparticles (MBT-SDS-MNPs) was proposed. The method is based on the extraction of cadmium ions via complexation with MBT immobilized on SDS-coated MNPs and their determination by flame atomic absorption spectrometry. The effects of different parameters - pH; eluent type, concentration and volume; amounts of salt and adsorbent; contact time and interfering ions - on the adsorption of cadmium ions were studied. Under optimized conditions, the calibration curve was linear in the range of 10-5,000 μg L -1 . Detection limit and relative standard deviation of the proposed method were 0.009 μg L -1 and 2.2%, respectively. The adsorption data were analyzed by Langmuir and Freundlich isotherm models and a maximum adsorption amount of 24.80 mg g -1 , a Langmuir adsorption equilibrium constant (b) of 4.62 and Freundlich constants K f and n of 6.075 mg 1-1/n L 1/n g -1 and 2.391, respectively, were obtained. Finally, this adsorbent was successfully used for extraction of cadmium from water and food samples.

Assessment of radiation shield integrity of DD/DT fusion neutron generator facilities by Monte Carlo and experimental methods

NASA Astrophysics Data System (ADS)

Srinivasan, P.; Priya, S.; Patel, Tarun; Gopalakrishnan, R. K.; Sharma, D. N.

2015-01-01

DD/DT fusion neutron generators are used as sources of 2.5 MeV/14.1 MeV neutrons in experimental laboratories for various applications. Detailed knowledge of the radiation dose rates around the neutron generators are essential for ensuring radiological protection of the personnel involved with the operation. This work describes the experimental and Monte Carlo studies carried out in the Purnima Neutron Generator facility of the Bhabha Atomic Research Center (BARC), Mumbai. Verification and validation of the shielding adequacy was carried out by measuring the neutron and gamma dose-rates at various locations inside and outside the neutron generator hall during different operational conditions both for 2.5-MeV and 14.1-MeV neutrons and comparing with theoretical simulations. The calculated and experimental dose rates were found to agree with a maximum deviation of 20% at certain locations. This study has served in benchmarking the Monte Carlo simulation methods adopted for shield design of such facilities. This has also helped in augmenting the existing shield thickness to reduce the neutron and associated gamma dose rates for radiological protection of personnel during operation of the generators at higher source neutron yields up to 1 × 1010 n/s.

Toxicokinetics and biodistribution of dextran stabilized iron oxide nanoparticles in rats

NASA Astrophysics Data System (ADS)

Easo, S. L.; Neelima, R.; Mohanan, P. V.

2015-07-01

Dextran stabilized iron oxide nanoparticles (DIONPs) synthesized and characterized for hyperthermia application were tested for toxicokinetics and biodistribution in order to analyze the prospect of safety and biocompatibility of these particles for advanced use. Rats were administered a single dose of DIONPs at a concentration of 10 mg kg-1 by intravenous injection with a post-exposure period of 1, 7, 14 and 28 days. Liver, spleen, kidney, blood, urine and feces were examined for iron content by inductively coupled plasma atomic emission spectroscopy. At 24 h, greater amounts of nanoparticles were deposited in liver and spleen. Maximum absorption of iron in blood occurred at day 7 and excess iron appeared to be eliminated by liver, seemingly via biliary excretion. Serum hematology and biochemistry analysis revealed an overall lack of systemic toxicity due to metabolism of DIONPs. Additionally, pathological changes associated with repeated exposure to DIONPs with a post exposure period of 28 days were also assessed. Although no significant pathological alterations were seen in spleen or kidney, slight morphological deviations from normal were observed in liver. Further progression in the analysis of biological response towards DIONPs will be determined in long-term studies in the presence of an alternating magnetic field in the context of hyperthermia application.

Solid phase extraction and trace monitoring of cadmium ions in environmental water and food samples based on modified magnetic nanoporous silica

NASA Astrophysics Data System (ADS)

Omidi, Fariborz; Behbahani, Mohammad; Kalate Bojdi, Majid; Shahtaheri, Seyed Jamaleddin

2015-12-01

A new method has been developed for trace separation/preconcentration of cadmium ions using pyridine-functionalized magnetic nanoporous silica material (called Py-Fe3O4@MCM-41) as a new magnetic sorbent and their determination by flame atomic absorption spectrometry (FAAS). The Py-Fe3O4@MCM-41 sorbent was characterized by thermogravimetric analysis, differential thermal analysis, transmission electron microscopy, Fourier transform infrared spectrometry and X-ray diffraction. The modified Fe3O4@MCM-41 can be easily separated from an aqueous solution by applying an external magnetic field. Effects of pH, amount of functionalized Fe3O4@MCM-41, extraction time, type and quantity of eluent, desorption time, and interfering ions on the extraction efficiency were evaluated and optimized. Under the optimized conditions, the detection limit and relative standard deviation was 0.04 μg L-1 and 2.9%, respectively and the maximum adsorption capacity of the synthesized sorbent for cadmium ions was 154 mg g-1. The proposed method has been applied to the determination of Cd ions at trace levels in real samples such as, rice, onion, carrot, lettuce, parsley, basil, tap water, river water and seawater with satisfactory results.

Tunable conduction type of solution-processed germanium nanoparticle based field effect transistors and their inverter integration.

PubMed

Meric, Zeynep; Mehringer, Christian; Karpstein, Nicolas; Jank, Michael P M; Peukert, Wolfgang; Frey, Lothar

2015-09-14

In this work we demonstrate the fabrication of germanium nanoparticle (NP) based electronics. The whole process chain from the nanoparticle production up to the point of inverter integration is covered. Ge NPs with a mean diameter of 33 nm and a geometric standard deviation of 1.19 are synthesized in the gas phase by thermal decomposition of GeH4 precursor in a seeded growth process. Dispersions of these particles in ethanol are employed to fabricate thin particulate films (60 to 120 nm in thickness) on substrates with a pre-patterned interdigitated aluminum electrode structure. The effect of temperature treatment, polymethyl methacrylate encapsulation and alumina coating by plasma-assisted atomic layer deposition (employing various temperatures) on the performance of these layers as thin film transistors (TFTs) is investigated. This coating combined with thermal annealing delivers ambipolar TFTs which show an Ion/Ioff ratio in the range of 10(2). We report fabrication of n-type, p-type or ambipolar Ge NP TFTs at maximum temperatures of 450 °C. For the first time, a circuit using two ambipolar TFTs is demonstrated to function as a NOT gate with an inverter gain of up to 4 which can be operated at room temperature in ambient air.

Rapid-relocation model for describing high-fluence retention of rare gases implanted in solids

NASA Astrophysics Data System (ADS)

Wittmaack, K.

2009-09-01

It has been known for a long time that the maximum areal density of inert gases that can be retained in solids after ion implantation is significantly lower than expected if sputter erosion were the only limiting factor. The difference can be explained in terms of the idea that the trapped gas atoms migrate towards the surface in a series of detrapping-trapping events so that reemission takes place well before the receding surface has advanced to the original depth of implantation. Here it is shown that the fluence dependent shift and shape of implantation profiles, previously determined by Rutherford backscattering spectrometry (RBS), can be reproduced surprisingly well by extending a simple retention model originally developed to account only for the effect of surface recession by sputtering ('sputter approximation'). The additional migration of inert gas atoms is formally included by introducing an effective shift parameter Yeff as the sum of the sputtering yield Y and a relocation efficiency Ψrel. The approach is discussed in detail for 145 keV Xe + implanted in Si at normal incidence. Yeff was found to increase with increasing fluence, to arrive at a maximum equivalent to about twice the sputtering yield. At the surface one needs to account for Xe depletion and the limited depth resolution of RBS. The (high-fluence) effect of implanted Xe on the range distributions is discussed on the basis of SRIM calculations for different definitions of the mean target density, including the case of volume expansion (swelling). To identify a 'range shortening' effect, the implanted gas atoms must be excluded from the definition of the depth scale. The impact-energy dependence of the relocation efficiency was derived from measured stationary Xe concentrations. Above some characteristic energy (˜20 keV for Ar, ˜200 keV for Xe), Y exceeds Ψrel. With decreasing energy, however, Ψrel increases rapidly. Below 2-3 keV more than 90% of the reemission of Ar and Xe is estimated to be due to bombardment induced relocation and reemission, only the remaining 10% (or less) can be attributed to sputter erosion. The relocation efficiency is interpreted as the 'speed' of radiation enhanced diffusion towards the surface. The directionality of diffusion is attributed to the gradient of the defect density on the large-depth side of the damage distribution where most of the implanted rare gas atoms come to rest. Based on SRIM calculations, two representative parameters are defined, the peak number of lattice displacements, Nd,m, and the spacing, △ zr,d, between the peaks of the range and the damage distributions. Support in favour of rapid rare gas relocation by radiation enhanced diffusion is provided by the finding that the relocation efficiencies for Ar and Xe, which vary by up to one order of magnitude, scale as Ψ=kN/Δz, independent to the implantation energy (10-80 keV Ar, 10-500 keV Xe), within an error margin of only ± 15%. The parameter k contains the properties of the implanted rare gas atoms. A recently described computer simulation model, which assumed that the pressure established by the implanted gas drives reemission, is shown to reproduce measured Xe profiles quite well, but only at that energy at which the fitting parameter of the model was determined (140 keV). Using the same parameter at other energies, deviations by up to a factor of four are observed.

Weibull Modulus Estimated by the Non-linear Least Squares Method: A Solution to Deviation Occurring in Traditional Weibull Estimation

NASA Astrophysics Data System (ADS)

Li, T.; Griffiths, W. D.; Chen, J.

2017-11-01

The Maximum Likelihood method and the Linear Least Squares (LLS) method have been widely used to estimate Weibull parameters for reliability of brittle and metal materials. In the last 30 years, many researchers focused on the bias of Weibull modulus estimation, and some improvements have been achieved, especially in the case of the LLS method. However, there is a shortcoming in these methods for a specific type of data, where the lower tail deviates dramatically from the well-known linear fit in a classic LLS Weibull analysis. This deviation can be commonly found from the measured properties of materials, and previous applications of the LLS method on this kind of dataset present an unreliable linear regression. This deviation was previously thought to be due to physical flaws ( i.e., defects) contained in materials. However, this paper demonstrates that this deviation can also be caused by the linear transformation of the Weibull function, occurring in the traditional LLS method. Accordingly, it may not be appropriate to carry out a Weibull analysis according to the linearized Weibull function, and the Non-linear Least Squares method (Non-LS) is instead recommended for the Weibull modulus estimation of casting properties.

Effect of Spring-in Deviation on Fatigue Life of Composite Elevator Assembly

NASA Astrophysics Data System (ADS)

Wang, Hua

2017-12-01

The spring-in deviation results in the extra stresses around the joints of the composite C-beam and metallic parts when they are assembled together. These extra stresses affect the composite elevator's fatigue life, which should be explored with the fatigue experimentation. The paper presents the experimental investigation on the effect of spring-in deviation on the fatigue life of the composite elevator assembly. The investigation seeks to build the relationship between the spring-in and the fatigue life in order to determine the spring-in threshold during the course of assembling. The phenomenological model of the composite C-beam is constructed to predict the stresses around the joints. Based on the predicted spring-in induced stresses around the joints, pre-stresses are precisely added to the fatigue specimen when conducting the fatigue experiment. At last, the relationship curve of the spring-in on the composite C-beam's fatigue life is obtained from the experimental data. Giving the fatigue life accepting limits, the maximum accepting spring-in deviation during the course of assembling could be obtained from the relationship curve. The reported work will enhance the understanding of assembling the composites with spring-in deviation in the civil aircraft industry.

Nuclear Matter Properties with the Re-evaluated Coefficients of Liquid Drop Model

NASA Astrophysics Data System (ADS)

Chowdhury, P. Roy; Basu, D. N.

2006-06-01

The coefficients of the volume, surface, Coulomb, asymmetry and pairing energy terms of the semiempirical liquid drop model mass formula have been determined by furnishing best fit to the observed mass excesses. Slightly different sets of the weighting parameters for liquid drop model mass formula have been obtained from minimizations of \\chi 2 and mean square deviation. The most recent experimental and estimated mass excesses from Audi-Wapstra-Thibault atomic mass table have been used for the least square fitting procedure. Equation of state, nuclear incompressibility, nuclear mean free path and the most stable nuclei for corresponding atomic numbers, all are in good agreement with the experimental results.

Application of blood cadmium determination to industry using a punched disc technique.

PubMed Central

Cernik, A A; Sayers, M P

1975-01-01

A paper disc flameless atomic absorption spectroscopy (AAS) method is described for the determination of cadmium (Cd) in blood, enabling difficulties in sample preparation to be minimized. By control of the ashing step the matrix can be removed without loss of cadmium. Problems with the fast signal response during atomization can be met by spectral band width and temperature control. At the 106 pg level (471 nmol Cd/1 blood; 5-3 mug/100 ml) the relative standard deviation (RSD) was 0-06. Results in four industrial situations are reported. This description of the method should facilitate further investigation of its application to industry using capillary or venous blood. PMID:1131342

Determination of trace amounts of tin in geological materials by atomic absorption spectrometry

USGS Publications Warehouse

Welsch, E.P.; Chao, T.T.

1976-01-01

An atomic absorption method is described for the determination of traces of tin in rocks, soils, and stream sediments. A dried mixture of the sample and ammonium iodide is heated to volatilize tin tetraiodide -which is then dissolved in 5 % hydrochloric acid, extracted into TOPO-MIBK, and aspirated into a nitrous oxide-acetylene flame. The limit of determination is 2 p.p.m. tin and the relative standard deviation ranges from 2 to 14 %. Up to 20 % iron and 1000 p.p.m. Cu, Pb, Zn, Mn, Hg, Mo, V, or W in the sample do not interfere. As many as 50 samples can be easily analyzed per man-day. ?? 1976.

1-Do­decyl­indoline-2,3-dione

PubMed Central

Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen

2014-01-01

The structure of the title compound, C20H29NO2, is isotypic to that of its homologue 1-octylindoline-2,3-dione. The indoline ring and the two carbonyl-group O atoms are approximately coplanar, the largest deviation from the mean plane being 0.0760 (10) Å. The mean plane through the fused-ring system is nearly perpendicular to the mean plane passing through the 1-dodecyl chain [dihedral angle = 77.69 (5)°]. All C atoms of the dodecyl group are in an anti­periplanar arrangement. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming a three-dimensional network. PMID:24764928

Atomic oxygen ions as ionospheric biomarkers on exoplanets

NASA Astrophysics Data System (ADS)

Mendillo, Michael; Withers, Paul; Dalba, Paul A.

2018-04-01

The ionized form of atomic oxygen (O+) is the dominant ion species at the altitude of maximum electron density in only one of the many ionospheres in our Solar System — Earth's. This ionospheric composition would not be present if oxygenic photosynthesis was not an ongoing mechanism that continuously impacts the terrestrial atmosphere. We propose that dominance of ionospheric composition by O+ ions at the altitude of maximum electron density can be used to identify a planet in orbit around a solar-type star where global-scale biological activity is present. There is no absolute numerical value required for this suggestion of an atmospheric plasma biomarker — only the dominating presence of O+ ions at the altitude of peak electron density.

Modeling the formation of strong couples in high temperature liquid

NASA Astrophysics Data System (ADS)

Yaghmaee, M. S.; Shokri, B.

2007-07-01

The study of atomic/molecular level interactions in the liquid state of materials not only helps us to understand the extreme behavior of such complex liquid phases (different from what we observe from ideal systems), but also helps us to analyze and design the advanced materials. For this reason, the model of an ideally associated mixture has been applied to describe the equilibrium state on the example of an Fe-rich corner of the quaternary Fe-Al-N-B system. This model is able to formulate and analyze the state of liquid systems, which are rich in one component and which also have other components that develop strong interactions among each other, leading to the formation of some couples in the system. These couples could be as small as a two-atom structure (such as simple compounds in a metallic system), but they could also become larger up to nanoscale due to higher stoichiometric morphologies that form nanoscale clusters. The solubility of AlN, BN, and N2 gases in the liquid phase of the ternary Fe-Al-N and Fe-B-N systems has been calculated and fitted to experimental results. There is a deviation between our calculated boundary curves fitted with experimental result and those extrapolated curves from the concept of solubility product, which may only be attributed to the misleading concept of solubility product that ignores couple formation in the liquid. Applying this model to the Fe-Al-N-B liquid system, we found that at relatively low boron content (i.e., 20-30ppm) and soluble aluminum content exceeding 250ppm, more than 90% of the steel making practice with nitrogen content (i.e., maximum of 120ppm) is complexed into AlN and BN couples at temperatures falling in the range of 1823-1923K. The model describing the liquid quaternary Fe-Al-N-B system provides us a tool to determine the equilibrium quantity of the considered constituents (free atoms and couples) formed in the liquid, as a function of macroscopic composition and temperature. This algorithm can be used generally for high temperature multicomponent liquid systems, which have the tendency to form strong couples or nanoclusters.

Correlation between dynamic contrast-enhanced perfusion MRI relative cerebral blood volume and vascular endothelial growth factor expression in meningiomas.

PubMed

Ginat, Daniel T; Mangla, Rajiv; Yeaney, Gabrielle; Schaefer, Pamela W; Wang, Henry

2012-08-01

To determine whether there is a correlation between vascular endothelial growth factor (VEGF) expression and cerebral blood flow (CBV) measurements in dynamic contrast-enhanced susceptibility perfusion magnetic resonance imaging (MRI) and to correlate the perfusion characteristics in high- versus low-grade meningiomas. A total of 48 (24 high-grade and 24 low-grade) meningiomas with available dynamic susceptibility-weighted MRI were retrospectively reviewed for maximum CBV and semiquantitative VEGF immunoreactivity. Correlation between normalized CBV and VEGF was made using the Spearman rank test and comparison between CBV in high- versus low-grade meningiomas was made using the Wilcoxon test. There was a significant (P = .01) correlation between normalized maximum CBV and VEGF scores with a Spearman correlation coefficient of 0.37. In addition, there was a significant (P < .01) difference in normalized maximum CBV ratios between high-grade meningiomas (mean 12.6; standard deviation 5.2) and low-grade meningiomas (mean 8.2; standard deviation 5.2). The data suggest that CBV accurately reflects VEGF expression and tumor grade in meningiomas. Perfusion-weighted MRI can potentially serve as a useful biomarker for meningiomas, pending prospective studies. Copyright © 2012 AUR. Published by Elsevier Inc. All rights reserved.

Two-photon absorption laser-induced fluorescence measurements of atomic nitrogen in a radio-frequency atmospheric-pressure plasma jet

NASA Astrophysics Data System (ADS)

Wagenaars, E.; Gans, T.; O'Connell, D.; Niemi, K.

2012-08-01

The first direct measurements of atomic nitrogen species in a radio-frequency atmospheric-pressure plasma jet (APPJ) are presented. Atomic nitrogen radicals play a key role in new plasma medicine applications of APPJs. The measurements were performed with a two-photon absorption laser-induced fluorescence diagnostic, using 206.65 nm laser photons for the excitation of ground-state N atoms and observing fluorescence light around 744 nm. The APPJ was run with a helium gas flow of 1 slm and varying small admixtures of molecular nitrogen of 0-0.7 vol%. A maximum in the measured N concentration was observed for an admixture of 0.25 vol% N2.

Prediction of conformationally dependent atomic multipole moments in carbohydrates

PubMed Central

Cardamone, Salvatore

2015-01-01

The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an “atom in a molecule,” thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol−1 for open chains and just over 90% an error of maximum 4 kJ mol−1 for rings. © 2015 Wiley Periodicals, Inc. PMID:26547500

Prediction of conformationally dependent atomic multipole moments in carbohydrates.

PubMed

Cardamone, Salvatore; Popelier, Paul L A

2015-12-15

The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol(-1) for open chains and just over 90% an error of maximum 4 kJ mol(-1) for rings. © 2015 Wiley Periodicals, Inc.

Microheterogeneity in binary mixtures of water with CH3OH and CD3OH: ATR-IR spectroscopic, chemometric and DFT studies

NASA Astrophysics Data System (ADS)

Tomza, Paweł; Wrzeszcz, Władysław; Mazurek, Sylwester; Szostak, Roman; Czarnecki, Mirosław Antoni

2018-05-01

Here we report ATR-IR spectroscopic study on the separation at a molecular level (microheterogeneity) and the degree of deviation of H2O/CH3OH and H2O/CD3OH mixtures from the ideal mixture. Of particular interest is the effect of isotopic substitution in methyl group on molecular structure and interactions in both mixtures. To obtain comprehensive information from the multivariate data we applied the excess molar absorptivity spectra together with two-dimensional correlation analysis (2DCOS) and chemometric methods. In addition, the experimental results were compared and discussed with the structures of various model clusters obtained from theoretical (DFT) calculations. Our results evidence the presence of separation at a molecular level and deviation from the ideal mixture for both mixtures. The experimental and theoretical results show that the maximum of these deviations appears at equimolar mixture. Both mixtures consist of three kinds of species: homoclusters of water and methanol and mixed clusters (heteroclusters). The heteroclusters exist in the whole range of mole fractions with the maximum close to the equimolar mixture. At this mixture composition near 55-60% of molecules are involved in heteroclusters. In contrast, the homoclusters of water occur in a limited range of mole fractions (XME < 0.85-0.9). Upon mixing the molecules of methanol form weaker hydrogen bonding as compared with the pure alcohol. In contrast, the molecules of water in the mixture are involved in stronger hydrogen bonding than those in bulk water. All these results indicate that both mixtures have similar degree of deviation from the ideal mixture.

Microheterogeneity in binary mixtures of water with CH3OH and CD3OH: ATR-IR spectroscopic, chemometric and DFT studies.

PubMed

Tomza, Paweł; Wrzeszcz, Władysław; Mazurek, Sylwester; Szostak, Roman; Czarnecki, Mirosław Antoni

2018-05-15

Here we report ATR-IR spectroscopic study on the separation at a molecular level (microheterogeneity) and the degree of deviation of H 2 O/CH 3 OH and H 2 O/CD 3 OH mixtures from the ideal mixture. Of particular interest is the effect of isotopic substitution in methyl group on molecular structure and interactions in both mixtures. To obtain comprehensive information from the multivariate data we applied the excess molar absorptivity spectra together with two-dimensional correlation analysis (2DCOS) and chemometric methods. In addition, the experimental results were compared and discussed with the structures of various model clusters obtained from theoretical (DFT) calculations. Our results evidence the presence of separation at a molecular level and deviation from the ideal mixture for both mixtures. The experimental and theoretical results show that the maximum of these deviations appears at equimolar mixture. Both mixtures consist of three kinds of species: homoclusters of water and methanol and mixed clusters (heteroclusters). The heteroclusters exist in the whole range of mole fractions with the maximum close to the equimolar mixture. At this mixture composition near 55-60% of molecules are involved in heteroclusters. In contrast, the homoclusters of water occur in a limited range of mole fractions (X ME  < 0.85-0.9). Upon mixing the molecules of methanol form weaker hydrogen bonding as compared with the pure alcohol. In contrast, the molecules of water in the mixture are involved in stronger hydrogen bonding than those in bulk water. All these results indicate that both mixtures have similar degree of deviation from the ideal mixture. Copyright © 2018 Elsevier B.V. All rights reserved.

Hydrogen atoms can be located accurately and precisely by x-ray crystallography.

PubMed

Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M; Woźniak, Krzysztof; Jayatilaka, Dylan

2016-05-01

Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A-H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A-H bond lengths with those from neutron measurements for A-H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors.

Determination of tellurium by hydride generation with in situ trapping flame atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Matusiewicz, Henryk; Krawczyk, Magdalena

2007-03-01

The analytical performance of coupled hydride generation — integrated atom trap (HG-IAT) atomizer flame atomic absorption spectrometry (FAAS) system was evaluated for determination of Te in reference material (GBW 07302 Stream Sediment), coal fly ash and garlic. Tellurium, using formation of H 2Te vapors, is atomized in air-acetylene flame-heated IAT. A new design HG-IAT-FAAS hyphenated technique that would exceed the operational capabilities of existing arrangements (a water-cooled single silica tube, double-slotted quartz tube or an "integrated trap") was investigated. An improvement in detection limit was achieved compared with using either of the above atom trapping techniques separately. The concentration detection limit, defined as 3 times the blank standard deviation (3 σ), was 0.9 ng mL - 1 for Te. For a 2 min in situ pre-concentration time (sample volume of 2 mL), sensitivity enhancement compared to flame AAS, was 222 fold, using the hydride generation — atom trapping technique. The sensitivity can be further improved by increasing the collection time. The precision, expressed as RSD, was 7.0% ( n = 6) for Te. The designs studied include slotted tube, single silica tube and integrated atom trap-cooled atom traps. The accuracy of the method was verified using a certified reference material (GBW 07302 Stream Sediment) by aqueous standard calibration curves. The measured Te contents of the reference material was in agreement with the information value. The method was successfully applied to the determination of tellurium in coal fly ash and garlic.

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

PubMed Central

Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M.; Woźniak, Krzysztof; Jayatilaka, Dylan

2016-01-01

Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A–H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A–H bond lengths with those from neutron measurements for A–H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors. PMID:27386545

Atomization of Impinging Droplets on Superheated Superhydrophobic Surfaces

NASA Astrophysics Data System (ADS)

Emerson, Preston; Crockett, Julie; Maynes, Daniel

2017-11-01

Water droplets impinging smooth superheated surfaces may be characterized by dynamic vapor bubbles rising to the surface, popping, and causing a spray of tiny droplets to erupt from the droplet. This spray is called secondary atomization. Here, atomization is quantified experimentally for water droplets impinging superheated superhydrophobic surfaces. Smooth hydrophobic and superhydrophobic surfaces with varying rib and post microstructuring were explored. Each surface was placed on an aluminum heating block, and impingement events were captured with a high speed camera at 3000 fps. For consistency among tests, all events were normalized by the maximum atomization found over a range of temperatures on a smooth hydrophobic surface. An estimate of the level of atomization during an impingement event was created by quantifying the volume of fluid present in the atomization spray. Droplet diameter and Weber number were held constant, and atomization was found for a range of temperatures through the lifetime of the impinging droplet. The Leidenfrost temperature was also determined and defined to be the lowest temperature at which atomization ceases to occur. Both atomization and Leidenfrost temperature increase with decreasing pitch (distance between microstructures).

[Estimation of Maximum Entrance Skin Dose during Cerebral Angiography].

PubMed

Kawauchi, Satoru; Moritake, Takashi; Hayakawa, Mikito; Hamada, Yusuke; Sakuma, Hideyuki; Yoda, Shogo; Satoh, Masayuki; Sun, Lue; Koguchi, Yasuhiro; Akahane, Keiichi; Chida, Koichi; Matsumaru, Yuji

2015-09-01

Using radio-photoluminescence glass dosimeter, we measured the entrance skin dose (ESD) in 46 cases and analyzed the correlations between maximum ESD and angiographic parameters [total fluoroscopic time (TFT); number of digital subtraction angiography (DSA) frames, air kerma at the interventional reference point (AK), and dose-area product (DAP)] to estimate the maximum ESD in real time. Mean (± standard deviation) maximum ESD, dose of the right lens, and dose of the left lens were 431.2 ± 135.8 mGy, 33.6 ± 15.5 mGy, and 58.5 ± 35.0 mGy, respectively. Correlation coefficients (r) between maximum ESD and TFT, number of DSA frames, AK, and DAP were r=0.379 (P<0.01), r=0.702 (P<0.001), r=0.825 (P<0.001), and r=0.709 (P<0.001), respectively. AK was identified as the most useful parameter for real-time prediction of maximum ESD. This study should contribute to the development of new diagnostic reference levels in our country.

Exponentially Enhanced Light-Matter Interaction, Cooperativities, and Steady-State Entanglement Using Parametric Amplification

NASA Astrophysics Data System (ADS)

Qin, Wei; Miranowicz, Adam; Li, Peng-Bo; Lü, Xin-You; You, J. Q.; Nori, Franco

2018-03-01

We propose an experimentally feasible method for enhancing the atom-field coupling as well as the ratio between this coupling and dissipation (i.e., cooperativity) in an optical cavity. It exploits optical parametric amplification to exponentially enhance the atom-cavity interaction and, hence, the cooperativity of the system, with the squeezing-induced noise being completely eliminated. Consequently, the atom-cavity system can be driven from the weak-coupling regime to the strong-coupling regime for modest squeezing parameters, and even can achieve an effective cooperativity much larger than 100. Based on this, we further demonstrate the generation of steady-state nearly maximal quantum entanglement. The resulting entanglement infidelity (which quantifies the deviation of the actual state from a maximally entangled state) is exponentially smaller than the lower bound on the infidelities obtained in other dissipative entanglement preparations without applying squeezing. In principle, we can make an arbitrarily small infidelity. Our generic method for enhancing atom-cavity interaction and cooperativities can be implemented in a wide range of physical systems, and it can provide diverse applications for quantum information processing.

Bismuth as a general internal standard for lead in atomic absorption spectrometry.

PubMed

Bechlin, Marcos A; Fortunato, Felipe M; Ferreira, Edilene C; Gomes Neto, José A; Nóbrega, Joaquim A; Donati, George L; Jones, Bradley T

2014-06-11

Bismuth was evaluated as internal standard for Pb determination by line source flame atomic absorption spectrometry (LS FAAS), high-resolution continuum source flame atomic absorption spectrometry (HR-CS FAAS) and line source graphite furnace atomic absorption spectrometry (LS GFAAS). Analysis of samples containing different matrices indicated close relationship between Pb and Bi absorbances. Correlation coefficients of calibration curves built up by plotting A(Pb)/A(Bi)versus Pb concentration were higher than 0.9953 (FAAS) and higher than 0.9993 (GFAAS). Recoveries of Pb improved from 52-118% (without IS) to 97-109% (IS, LS FAAS); 74-231% (without IS) to 96-109% (IS, HR-CS FAAS); and 36-125% (without IS) to 96-110% (IS, LS GFAAS). The relative standard deviations (n=12) were reduced from 0.6-9.2% (without IS) to 0.3-4.3% (IS, LS FAAS); 0.7-7.7% (without IS) to 0.1-4.0% (IS, HR-CS FAAS); and 2.1-13% (without IS) to 0.4-5.9% (IS, LS GFAAS). Copyright © 2014 Elsevier B.V. All rights reserved.

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.

PubMed

Heyndrickx, Wouter; Salvador, Pedro; Bultinck, Patrick; Solà, Miquel; Matito, Eduard

2011-02-01

Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, I(ring) and multicenter indices (MCI), for a wide set of cyclic planar aromatic and nonaromatic molecules of different ring size. The results obtained using the recent iterative Hirshfeld scheme are compared with those derived from the classical Hirshfeld method and from Bader's quantum theory of atoms in molecules. For bonded atoms, all methods yield ESI values in very good agreement, especially for C-C interactions. In the case of nonbonded interactions, there are relevant deviations, particularly between fuzzy and QTAIM schemes. These discrepancies directly translate into significant differences in the values and the trends of the aromaticity indices. In particular, the chemically expected trends are more consistently found when using disjoint domains. Careful examination of the underlying effects reveals the different reasons why the aromaticity indices investigated give the expected results for binary divisions of 3D space. Copyright © 2010 Wiley Periodicals, Inc.

Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saito, M.; Suzuki, S.; Kimura, M.

Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, {alpha}-FeOOH and {gamma}-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The twomore » rust components were found to be the network structure formed by FeO{sub 6} octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces.« less

SU-E-T-135: Investigation of Commercial-Grade Flatbed Scanners and a Medical- Grade Scanner for Radiochromic EBT Film Dosimetry.

PubMed

Syh, J; Patel, B; Syh, J; Wu, H; Rosen, L; Durci, M; Katz, S; Sibata, C

2012-06-01

To evaluate the characteristics of commercial-grade flatbed scanners and medical-grade scanners for radiochromic EBT film dosimetry. Performance aspects of a Vidar Dosimetry Pro Advantage (Red), Epson 750 Pro, Microtek ArtixScan 1800f, and Microtek ScanMaker 8700 scanner for EBT2 Gafchromic film were evaluated in the categories of repeatability, maximum distinguishable optical density (OD) differentiation, OD variance, and dose curve characteristics. OD step film by Stouffer Industries containing 31 steps ranging from 0.05 to 3.62 OD was used. EBT films were irradiated with dose ranging from 20 to 600 cGy in 6×6 cm 2 field sizes and analyzed 24 hours later using RIT113 and Tomotherapy Film Analyzer software. Scans were performed in transmissive mode, landscape orientation, 16-bit image. The mean and standard deviation Analog to Digital (A/D) scanner value was measured by selecting a 3×3 mm 2 uniform area in the central region of each OD step from a total of 20 scans performed over several weeks. Repeatability was determined from the variance of OD step 0.38. Maximum distinguishable OD was defined as the last OD step whose range of A/D values does not overlap with its neighboring step. Repeatability uncertainty ranged from 0.1% for Vidar to 4% for Epson. Average standard deviation of OD steps ranged from 0.21% for Vidar to 6.4% for ArtixScan 1800f. Maximum distinguishable optical density ranged from 3.38 for Vidar to 1.32 for ScanMaker 8700. A/D range of each OD step corresponds to a dose range. Dose ranges of OD steps varied from 1% for Vidar to 20% for ScanMaker 8700. The Vidar exhibited a dose curve that utilized a broader range of OD values than the other scanners. Vidar exhibited higher maximum distinguishable OD, smaller variance in repeatability, smaller A/D value deviation per OD step, and a shallower dose curve with respect to OD. © 2012 American Association of Physicists in Medicine.

Plasma studies of the permanent magnet electron cyclotron resonance ion source at Peking University.

PubMed

Ren, H T; Peng, S X; Xu, Y; Zhao, J; Lu, P N; Chen, J; Zhang, A L; Zhang, T; Guo, Z Y; Chen, J E

2014-02-01

At Peking University (PKU) we have developed several 2.45 GHz Permanent Magnet Electron Cyclotron Resonance ion sources for PKUNIFTY, SFRFQ, Coupled RFQ&SFRFQ, and Dielectric-Wall Accelerator (DWA) projects (respectively, 50 mA of D(+), 10 mA of O(+), 10 mA of He(+), and 50 mA of H(+)). In order to improve performance of these ion sources, it is necessary to better understand the principal factors that influence the plasma density and the atomic ion fraction. Theoretical analysis about microwave transmission and cut-off inside the discharge chamber were carried out to study the influence of the discharge chamber diameters. As a consequence, experimental studies on plasma density and ion fraction with different discharge chamber sizes have been carried out. Due to the difficulties in measuring plasma density inside the discharge chamber, the output beam current was measured to reflect the plasma density. Experimental results show that the plasma density increases to the maximum and then decreases significantly as the diameter changed from 64 mm to 30 mm, and the atomic ion fraction has the same tendency. The maximum beam intensity was obtained with the diameter of 35 mm, but the maximum atomic ion fraction with a diameter of 40 mm. The experimental results are basically accordant with the theoretical calculation. Details are presented in this paper.

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.

PubMed

Srinivasadesikan, V; Raghunath, P; Lin, M C

2015-06-01

Lithiation of TiO2 has been shown to enhance the storage of hydrogen up to 5.6 wt% (Hu et al. J Am Chem Soc 128:11740-11741, 2006). The mechanism for the process is still unknown. In this work we have carried out a study on the adsorption and diffusion of Li atoms on the surface and migration into subsurface layers of anatase (101) by periodic density functional theory calculations implementing on-site Coulomb interactions (DFT+U). The model consists of 24 [TiO2] units with 11.097 × 7.655 Å(2) surface area. Adsorption energies have been calculated for different Li atoms (1-14) on the surface. A maximum of 13 Li atoms can be accommodated on the surface at two bridged O, Ti-O, and Ti atom adsorption sites, with 83 kcal mol(-1) adsorption energy for a single Li atom adsorbed between two bridged O atoms from where it can migrate into the subsurface layer with 27 kcal mol(-1) energy barrier. The predicted adsorption energies for H2 on the lithiated TiO2 (101) surface with 1-10 Li atoms revealed that the highest adsorption energies occurred on 1-Li, 5-Li, and 9-Li surfaces with 3.5, 4.4, and 7.6 kcal mol(-1), respectively. The values decrease rapidly with additional H2 co-adsorbed on the lithiated surfaces; the maximum H2 adsorption on the 9Li-TiO2(a) surface was estimated to be only 0.32 wt% under 100 atm H2 pressure at 77 K. The result of Bader charge analysis indicated that the reduction of Ti occurred depending on the Li atoms covered on the TiO2 surface.

The effect of systematic set-up deviations on the absorbed dose distribution for left-sided breast cancer treated with respiratory gating

NASA Astrophysics Data System (ADS)

Edvardsson, A.; Ceberg, S.

2013-06-01

The aim of this study was 1) to investigate interfraction set-up uncertainties for patients treated with respiratory gating for left-sided breast cancer, 2) to investigate the effect of the inter-fraction set-up on the absorbed dose-distribution for the target and organs at risk (OARs) and 3) optimize the set-up correction strategy. By acquiring multiple set-up images the systematic set-up deviation was evaluated. The effect of the systematic set-up deviation on the absorbed dose distribution was evaluated by 1) simulation in the treatment planning system and 2) measurements with a biplanar diode array. The set-up deviations could be decreased using a no action level correction strategy. Not using the clinically implemented adaptive maximum likelihood factor for the gating patients resulted in better set-up. When the uncorrected set-up deviations were simulated the average mean absorbed dose was increased from 1.38 to 2.21 Gy for the heart, 4.17 to 8.86 Gy to the left anterior descending coronary artery and 5.80 to 7.64 Gy to the left lung. Respiratory gating can induce systematic set-up deviations which would result in increased mean absorbed dose to the OARs if not corrected for and should therefore be corrected for by an appropriate correction strategy.

Atomic oxygen dynamics in an air dielectric barrier discharge: a combined diagnostic and modeling approach

NASA Astrophysics Data System (ADS)

Baldus, Sabrina; Schröder, Daniel; Bibinov, Nikita; Schulz-von der Gathen, Volker; Awakowicz, Peter

2015-06-01

Cold atmospheric pressure plasmas are a promising alternative therapy for treatment of chronic wounds, as they have already shown in clinical trials. In this study an air dielectric barrier discharge (DBD) developed for therapeutic use in dermatology is characterized with respect to the plasma produced reactive oxygen species, namely atomic oxygen and ozone, which are known to be of great importance to wound healing. To understand the plasma chemistry of the applied DBD, xenon-calibrated two-photon laser-induced fluorescence spectroscopy and optical absorption spectroscopy are applied. The measured spatial distributions are shown and compared to each other. A model of the afterglow chemistry based on optical emission spectroscopy is developed to cross-check the measurement results and obtain insight into the dynamics of the considered reactive oxygen species. The atomic oxygen density is found to be located mostly between the electrodes with a maximum density of {{n}\\text{O}}=6× {{10}16} cm-3 . Time resolved measurements reveal a constant atomic oxygen density between two high voltage pulses. The ozone is measured up to 3 mm outside the active plasma volume, reaching a maximum value of {{n}{{\\text{O}3}}}=3× {{10}16} cm-3 between the electrodes.

Change in mean temperature as a predictor of extreme temperature change in the Asia-Pacific region

NASA Astrophysics Data System (ADS)

Griffiths, G. M.; Chambers, L. E.; Haylock, M. R.; Manton, M. J.; Nicholls, N.; Baek, H.-J.; Choi, Y.; della-Marta, P. M.; Gosai, A.; Iga, N.; Lata, R.; Laurent, V.; Maitrepierre, L.; Nakamigawa, H.; Ouprasitwong, N.; Solofa, D.; Tahani, L.; Thuy, D. T.; Tibig, L.; Trewin, B.; Vediapan, K.; Zhai, P.

2005-08-01

Trends (1961-2003) in daily maximum and minimum temperatures, extremes and variance were found to be spatially coherent across the Asia-Pacific region. The majority of stations exhibited significant trends: increases in mean maximum and mean minimum temperature, decreases in cold nights and cool days, and increases in warm nights. No station showed a significant increase in cold days or cold nights, but a few sites showed significant decreases in hot days and warm nights. Significant decreases were observed in both maximum and minimum temperature standard deviation in China, Korea and some stations in Japan (probably reflecting urbanization effects), but also for some Thailand and coastal Australian sites. The South Pacific convergence zone (SPCZ) region between Fiji and the Solomon Islands showed a significant increase in maximum temperature variability.Correlations between mean temperature and the frequency of extreme temperatures were strongest in the tropical Pacific Ocean from French Polynesia to Papua New Guinea, Malaysia, the Philippines, Thailand and southern Japan. Correlations were weaker at continental or higher latitude locations, which may partly reflect urbanization.For non-urban stations, the dominant distribution change for both maximum and minimum temperature involved a change in the mean, impacting on one or both extremes, with no change in standard deviation. This occurred from French Polynesia to Papua New Guinea (except for maximum temperature changes near the SPCZ), in Malaysia, the Philippines, and several outlying Japanese islands. For urbanized stations the dominant change was a change in the mean and variance, impacting on one or both extremes. This result was particularly evident for minimum temperature.The results presented here, for non-urban tropical and maritime locations in the Asia-Pacific region, support the hypothesis that changes in mean temperature may be used to predict changes in extreme temperatures. At urbanized or higher latitude locations, changes in variance should be incorporated.

Assessment of Geometrical Accuracy of Multimodal Images Used for Treatment Planning in Stereotactic Radiotherapy and Radiosurgery: CT, MRI and PET

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garcia-Garduno, O. A.; Larraga-Gutierrez, J. M.; Celis, M. A.

2006-09-08

An acrylic phantom was designed and constructed to assess the geometrical accuracy of CT, MRI and PET images for stereotactic radiotherapy (SRT) and radiosurgery (SRS) applications. The phantom was suited for each image modality with a specific tracer and compared with CT images to measure the radial deviation between the reference marks in the phantom. It was found that for MRI the maximum mean deviation is 1.9 {+-} 0.2 mm compared to 2.4 {+-} 0.3 mm reported for PET. These results will be used for margin outlining in SRS and SRT treatment planning.

Real-gas effects associated with one-dimensional transonic flow of cryogenic nitrogen

NASA Technical Reports Server (NTRS)

Adcock, J. B.

1976-01-01

Real gas solutions for one-dimensional isentropic and normal-shock flows of nitrogen were obtained for a wide range of temperatures and pressures. These calculations are compared to ideal gas solutions and are presented in tables. For temperatures (300 K and below) and pressures (1 to 10 atm) that cover those anticipated for transonic cryogenic tunnels, the solutions are analyzed to obtain indications of the magnitude of inviscid flow simulation errors. For these ranges, the maximum deviation of the various isentropic and normal shock parameters from the ideal values is about 1 percent or less, and for most wind tunnel investigations this deviation would be insignificant.

Inguinal pain syndrome. The influence of intraoperative local administration of 0.5% bupivacaine on postoperative pain control following Lichtenstein hernioplasty. A prospective case-control study.

PubMed

Cybułka, Bartosz

2017-04-30

With current technological advancement and availability of synthetic materials used in inguinal hernia repair, a recurrence after first intervention is not a common and important adverse event. On the other hand, however, some patients complain about chronic pain of the operated site after surgeries using a polypropylene mesh. Many patients are constrained to a prolonged use of analgesics and increased frequency of control visits, which may eventually result in loss of trust in the operator. Every surgical intervention is associated with the risk of immediate or delayed complications. Genitofemoral neuralgia is associated with dysfunction of peripheral nerves passing through the inguinal canal or the surrounding tissue and it is a chronic, troublesome and undesired complication of an inguinal hernia repair. The possibility of minimizing chronic inguinal pain by proper management during herniorraphy should be considered in all cases of an inguinal canal reconstruction. The aim of the study was to investigate whether an intraoperative injection of 0.5% bupivacaine into the operated site (preemptive analgesia) has an influence on the postoperative pain assessed on the day of operation as well as the 1st and 2nd postoperative day after Lichtenstein hernioplasty of an inguinal, scrotal or recurrent hernia. In the studied population, we attempted to identify risk factors affecting pain level after surgical repair of an inguinal, scrotal or recurrent hernia. During the period between December 2015 and May 2016, 133 patients with preoperative diagnosis of an inguinal (81.95%, n=109), scrotal (13.53%, n=18) or recurrent hernia (4.51%, n=6) underwent an elective intervention and were randomly allocated to the group, which intraoperatively received 20 mL of 0.5% bupivacaine locally in selected anatomical points of the inguinal canal. In the group with preoperative diagnosis of an inguinal hernia, this intervention was applied in 56.88% of cases (n=62). In the case of scrotal or recurrent hernia, a similar intervention was applied in 41.67% (n=10) of patients. During the hospital stay, pain was assessed four times a day using the NRS numeric scale. All patients received preoperative antibiotic prophylaxis, and, during observation, analgesics and low-molecular-weight heparin were used. In the studied group, risk factor were identified, which affect the pain level associated with surgical treatment of an inguinal hernia. Mean pain level score according to the NRS scale (0-10) for an inguinal hernia was 4.17 on day 0 (standard deviation 2.22; minimum 0; maximum 10). On day 1 - 2.86 (standard deviation 1.86; minimum 0; maximum 8). On day 2 - 0.84 (standard deviation 1.21; minimum 0; maximum 5). The values of those parameters for a scrotal and recurrent hernia were as follows: on day 0 - 3.67 (standard deviation 1.76; minimum 0; maximum 7). On day 1 - 3.79 (standard deviation 1.67; minimum 0; maximum 7). On day 2 - 2.25 (standard deviation 1.54; minimum 0; maximum 4). Intraoperative application of 20 mL 0.5% bupivacaine did not reduce the postoperative pain on the postoperative day 0, 1, 2. Among independent risk factors exacerbating pain, the following variables were identified: local complications of the operated site including edema, ecchymosis and hematoma of the inguinal region. More frequent dressing changes were directly correlated with an increased pain sensation. Postoperative urethral catheterization due to urinary retention was associated with an increased pain immediately after surgery. In the case of intraoperative diagnosis of concurrent direct and indirect hernia (so-called pantaloon hernia), less intense pain was observed on postoperative day 0. Other parameters such as age, sex, duration of operation, duration of hospitalization and wound drainage did not influence the pain sensation. Local injection of an analgesic into the operated site was not associated with the reduction of pain assessed on postoperative day 0, 1 and 2 after an isolated inguinal, scrotal or recurrent hernia repair. Pathologies of the operated site such as edema, ecchymosis or hematoma were associated with an increased pain sensations on observation. Also, postoperative urinary retention and urethral catheterization increased the pain sensation after an inguinal hernia repair. A lack of wound complications significantly decreased the pain sensation during the immediate postoperative period after hernia repair.

Mathematical simulation for compensation capacities area of pipeline routes in ship systems

NASA Astrophysics Data System (ADS)

Ngo, G. V.; Sakhno, K. N.

2018-05-01

In this paper, the authors considered the problem of manufacturability’s enhancement of ship systems pipeline at the designing stage. The analysis of arrangements and possibilities for compensation of deviations for pipeline routes has been carried out. The task was set to produce the “fit pipe” together with the rest of the pipes in the route. It was proposed to compensate for deviations by movement of the pipeline route during pipe installation and to calculate maximum values of these displacements in the analyzed path. Theoretical bases of deviation compensation for pipeline routes using rotations of parallel section pairs of pipes are assembled. Mathematical and graphical simulations of compensation area capacities of pipeline routes with various configurations are completed. Prerequisites have been created for creating an automated program that will allow one to determine values of the compensatory capacities area for pipeline routes and to assign quantities of necessary allowances.

Migration in the shearing sheet and estimates for young open cluster migration

NASA Astrophysics Data System (ADS)

Quillen, Alice C.; Nolting, Eric; Minchev, Ivan; De Silva, Gayandhi; Chiappini, Cristina

2018-04-01

Using tracer particles embedded in self-gravitating shearing sheet N-body simulations, we investigate the distance in guiding centre radius that stars or star clusters can migrate in a few orbital periods. The standard deviations of guiding centre distributions and maximum migration distances depend on the Toomre or critical wavelength and the contrast in mass surface density caused by spiral structure. Comparison between our simulations and estimated guiding radii for a few young supersolar metallicity open clusters, including NGC 6583, suggests that the contrast in mass surface density in the solar neighbourhood has standard deviation (in the surface density distribution) divided by mean of about 1/4 and larger than measured using COBE data by Drimmel and Spergel. Our estimate is consistent with a standard deviation of ˜0.07 dex in the metallicities measured from high-quality spectroscopic data for 38 young open clusters (<1 Gyr) with mean galactocentric radius 7-9 kpc.

Global and local curvature in density functional theory.

PubMed

Zhao, Qing; Ioannidis, Efthymios I; Kulik, Heather J

2016-08-07

Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a "+U" correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc-Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.

Cavity electromagnetically induced transparency via spontaneously generated coherence

NASA Astrophysics Data System (ADS)

Tariq, Muhammad; Ziauddin, Bano, Tahira; Ahmad, Iftikhar; Lee, Ray-Kuang

2017-09-01

A four-level N-type atomic ensemble enclosed in a cavity is revisited to investigate the influence of spontaneous generated coherence (SGC) on transmission features of weak probe light field. A weak probe field is propagating through the cavity where each atom inside the cavity follows four-level N-type atom-field configuration of rubidium (?) atom. We use input-output theory and study the interaction of atomic ensemble and three cavity fields which are coupled to the same cavity mode. A SGC affects the transmission properties of weak probe light field due to which a transparency window (cavity EIT) appears. At resonance condition the transparency window increases with increasing the SGC in the system. We also studied the influence of the SGC on group delay and investigated magnitude enhancement of group delay for the maximum SGC in the system.

Bose gases near resonance: Renormalized interactions in a condensate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Fei, E-mail: feizhou@phas.ubc.ca; Mashayekhi, Mohammad S.

2013-01-15

Bose gases at large scattering lengths or beyond the usual dilute limit for a long time have been one of the most challenging problems in many-body physics. In this article, we investigate the fundamental properties of a near-resonance Bose gas and illustrate that three-dimensional Bose gases become nearly fermionized near resonance when the chemical potential as a function of scattering lengths reaches a maximum and the atomic condensates lose metastability. The instability and accompanying maximum are shown to be a precursor of the sign change of g{sub 2}, the renormalized two-body interaction between condensed atoms. g{sub 2} changes from effectivelymore » repulsive to attractive when approaching resonance from the molecular side, even though the scattering length is still positive. This occurs when dimers, under the influence of condensates, emerge at zero energy in the atomic gases at a finite positive scattering length. We carry out our studies of Bose gases via applying a self-consistent renormalization group equation which is further subject to a boundary condition. We also comment on the relation between the approach here and the diagrammatic calculation in an early article [D. Borzov, M.S. Mashayekhi, S. Zhang, J.-L. Song, F. Zhou, Phys. Rev. A 85 (2012) 023620]. - Highlights: Black-Right-Pointing-Pointer A Bose gas becomes nearly fermionized when its chemical potential approaches a maximum near resonance. Black-Right-Pointing-Pointer At the maximum, an onset instability sets in at a positive scattering length. Black-Right-Pointing-Pointer Condensates strongly influence the renormalization flow of few-body running coupling constants. Black-Right-Pointing-Pointer The effective two-body interaction constant changes its sign at a positive scattering length.« less

Polarization correlation study of the electron-impact excitation of neon and argon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khakoo, M.A.; McConkey, J.W.

1986-08-11

The recent development of a circular polarization analyzer for the vacuum ultraviolet spectral region has enabled a Stokes parameter analysis to be carried out for the excitation of neon and argon by 80-eV incident electrons. The results show that the transfer of angular momentum to the atom is positive and is in fact surprisingly ''heliumlike.'' Small deviations from total coherence were observed and are discussed.

6-(4-Nitro­phen­oxy)hexa­nol

PubMed Central

Saif Ullah Khan, Muhammad; Akhter, Zareen; Bolte, Michael; Cheema, Sajjad A.; Siddiqi, Humaira M.

2009-01-01

The title compound, C12H17NO4, features an almost planar mol­ecule (r.m.s. deviation for all non-H atoms = 0.070 Å). All methyl­ene C—C bonds adopt an anti­periplanar conformation. In the crystal structure the mol­ecules lie in planes parallel to (12) and the packing is stabilized by O—H⋯O hydrogen bonds. PMID:21583147

X-ray Intermolecular Structure Factor (XISF): separation of intra- and intermolecular interactions from total X-ray scattering data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mou, Q.; Benmore, C. J.; Yarger, J. L.

2015-06-01

XISF is a MATLAB program developed to separate intermolecular structure factors from total X-ray scattering structure factors for molecular liquids and amorphous solids. The program is built on a trust-region-reflective optimization routine with the r.m.s. deviations of atoms physically constrained. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.

X-ray Intermolecular Structure Factor ( XISF ): separation of intra- and intermolecular interactions from total X-ray scattering data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mou, Q.; Benmore, C. J.; Yarger, J. L.

2015-05-09

XISFis a MATLAB program developed to separate intermolecular structure factors from total X-ray scattering structure factors for molecular liquids and amorphous solids. The program is built on a trust-region-reflective optimization routine with the r.m.s. deviations of atoms physically constrained.XISFhas been optimized for performance and can separate intermolecular structure factors of complex molecules.

3-Chloro-4-methyl­quinolin-2(1H)-one

PubMed Central

Kassem, Mohamed G.; Ghabbour, Hazem A.; Abdel-Aziz, Hatem A.; Fun, Hoong-Kun; Ooi, Chin Wei

2012-01-01

The title compound, C10H8ClNO, is almost planar (r.m.s. deviation for the 13 non-H atoms = 0.023 Å). In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) rings. Weak aromatic π–π stacking inter­actions [centroid–centroid distance = 3.7622 (12) Å] also occur. PMID:22589913

Effect of Nanoparticles on Modified Screen Printed Inhibition Superoxide Dismutase Electrodes for Aluminum

PubMed Central

Barquero-Quirós, Miriam; Arcos-Martínez, María Julia

2016-01-01

A novel amperometric biosensor for the determination of Al(III) based on the inhibition of the enzyme superoxide dismutase has been developed. The oxidation signal of epinephrine substrate was affected by the presence of Al(III) ions leading to a decrease in its amperometric current. The immobilization of the enzyme was performed with glutaraldehyde on screen-printed carbon electrodes modifiedwith tetrathiofulvalene (TTF) and different types ofnanoparticles. Nanoparticles of gold, platinum, rhodium and palladium were deposited on screen printed carbon electrodes by means of two electrochemical procedures. Nanoparticles were characterized trough scanning electronic microscopy, X-rays fluorescence, and atomic force microscopy. Palladium nanoparticles showed lower atomic force microscopy parameters and higher slope of aluminum calibration curves and were selected to perform sensor validation. The developed biosensor has a detection limit of 2.0 ± 0.2 μM for Al(III), with a reproducibility of 7.9% (n = 5). Recovery of standard reference material spiked to buffer solution was 103.8% with a relative standard deviation of 4.8% (n = 5). Recovery of tap water spiked with the standard reference material was 100.5 with a relative standard deviation of 3.4% (n = 3). The study of interfering ions has also been carried out. PMID:27681735

Fragment-based modelling of single stranded RNA bound to RNA recognition motif containing proteins

PubMed Central

de Beauchene, Isaure Chauvot; de Vries, Sjoerd J.; Zacharias, Martin

2016-01-01

Abstract Protein-RNA complexes are important for many biological processes. However, structural modeling of such complexes is hampered by the high flexibility of RNA. Particularly challenging is the docking of single-stranded RNA (ssRNA). We have developed a fragment-based approach to model the structure of ssRNA bound to a protein, based on only the protein structure, the RNA sequence and conserved contacts. The conformational diversity of each RNA fragment is sampled by an exhaustive library of trinucleotides extracted from all known experimental protein–RNA complexes. The method was applied to ssRNA with up to 12 nucleotides which bind to dimers of the RNA recognition motifs (RRMs), a highly abundant eukaryotic RNA-binding domain. The fragment based docking allows a precise de novo atomic modeling of protein-bound ssRNA chains. On a benchmark of seven experimental ssRNA–RRM complexes, near-native models (with a mean heavy-atom deviation of <3 Å from experiment) were generated for six out of seven bound RNA chains, and even more precise models (deviation < 2 Å) were obtained for five out of seven cases, a significant improvement compared to the state of the art. The method is not restricted to RRMs but was also successfully applied to Pumilio RNA binding proteins. PMID:27131381

Influence of the frequency detuning on the four-wave mixing efficiency in three-level system coupled by standing-wave

NASA Astrophysics Data System (ADS)

Zhou, Hai-Tao; Che, Shao-Na; Han, Yu-Hong; Wang, Dan

2018-05-01

In a Λ-type three-level atomic system coupled by an off-resonant standing-wave, the reflected four-wave mixing (FWM) spectrum is studied. It shows that the maximum reflection efficiency occurs when both of the coupling and probe fields are tuned off resonances from the atomic transitions. The essence of enhanced reflection is that the nonlinear efficiency of the FWM based on coherent atoms is improved due to the significant reduction of phase mismatch. The theoretical analysis shows good agreement with the experimental results. Furthermore, the influence of the atomic number density on the coupling frequency detuning of the optimum reflection efficiency and the linewidth are also investigated.

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Temperature structure in the Perseus cluster core observed with Hitomi

NASA Astrophysics Data System (ADS)

Hitomi Collaboration; Aharonian, Felix; Akamatsu, Hiroki; Akimoto, Fumie; Allen, Steven W.; Angelini, Lorella; Audard, Marc; Awaki, Hisamitsu; Axelsson, Magnus; Bamba, Aya; Bautz, Marshall W.; Blandford, Roger; Brenneman, Laura W.; Brown, Gregory V.; Bulbul, Esra; Cackett, Edward M.; Chernyakova, Maria; Chiao, Meng P.; Coppi, Paolo S.; Costantini, Elisa; de Plaa, Jelle; de Vries, Cor P.; den Herder, Jan-Willem; Done, Chris; Dotani, Tadayasu; Ebisawa, Ken; Eckart, Megan E.; Enoto, Teruaki; Ezoe, Yuichiro; Fabian, Andrew C.; Ferrigno, Carlo; Foster, Adam R.; Fujimoto, Ryuichi; Fukazawa, Yasushi; Furukawa, Maki; Furuzawa, Akihiro; Galeazzi, Massimiliano; Gallo, Luigi C.; Gandhi, Poshak; Giustini, Margherita; Goldwurm, Andrea; Gu, Liyi; Guainazzi, Matteo; Haba, Yoshito; Hagino, Kouichi; Hamaguchi, Kenji; Harrus, Ilana M.; Hatsukade, Isamu; Hayashi, Katsuhiro; Hayashi, Takayuki; Hayashida, Kiyoshi; Hiraga, Junko S.; Hornschemeier, Ann; Hoshino, Akio; Hughes, John P.; Ichinohe, Yuto; Iizuka, Ryo; Inoue, Hajime; Inoue, Yoshiyuki; Ishida, Manabu; Ishikawa, Kumi; Ishisaki, Yoshitaka; Iwai, Masachika; Kaastra, Jelle; Kallman, Tim; Kamae, Tsuneyoshi; Kataoka, Jun; Kato, Yuichi; Katsuda, Satoru; Kawai, Nobuyuki; Kelley, Richard L.; Kilbourne, Caroline A.; Kitaguchi, Takao; Kitamoto, Shunji; Kitayama, Tetsu; Kohmura, Takayoshi; Kokubun, Motohide; Koyama, Katsuji; Koyama, Shu; Kretschmar, Peter; Krimm, Hans A.; Kubota, Aya; Kunieda, Hideyo; Laurent, Philippe; Lee, Shiu-Hang; Leutenegger, Maurice A.; Limousin, Olivier; Loewenstein, Michael; Long, Knox S.; Lumb, David; Madejski, Greg; Maeda, Yoshitomo; Maier, Daniel; Makishima, Kazuo; Markevitch, Maxim; Matsumoto, Hironori; Matsushita, Kyoko; McCammon, Dan; McNamara, Brian R.; Mehdipour, Missagh; Miller, Eric D.; Miller, Jon M.; Mineshige, Shin; Mitsuda, Kazuhisa; Mitsuishi, Ikuyuki; Miyazawa, Takuya; Mizuno, Tsunefumi; Mori, Hideyuki; Mori, Koji; Mukai, Koji; Murakami, Hiroshi; Mushotzky, Richard F.; Nakagawa, Takao; Nakajima, Hiroshi; Nakamori, Takeshi; Nakashima, Shinya; Nakazawa, Kazuhiro; Nobukawa, Kumiko K.; Nobukawa, Masayoshi; Noda, Hirofumi; Odaka, Hirokazu; Ohashi, Takaya; Ohno, Masanori; Okajima, Takashi; Ota, Naomi; Ozaki, Masanobu; Paerels, Frits; Paltani, Stéphane; Petre, Robert; Pinto, Ciro; Porter, Frederick S.; Pottschmidt, Katja; Reynolds, Christopher S.; Safi-Harb, Samar; Saito, Shinya; Sakai, Kazuhiro; Sasaki, Toru; Sato, Goro; Sato, Kosuke; Sato, Rie; Sawada, Makoto; Schartel, Norbert; Serlemtsos, Peter J.; Seta, Hiromi; Shidatsu, Megumi; Simionescu, Aurora; Smith, Randall K.; Soong, Yang; Stawarz, Łukasz; Sugawara, Yasuharu; Sugita, Satoshi; Szymkowiak, Andrew; Tajima, Hiroyasu; Takahashi, Hiromitsu; Takahashi, Tadayuki; Takeda, Shiníchiro; Takei, Yoh; Tamagawa, Toru; Tamura, Takayuki; Tanaka, Takaaki; Tanaka, Yasuo; Tanaka, Yasuyuki T.; Tashiro, Makoto S.; Tawara, Yuzuru; Terada, Yukikatsu; Terashima, Yuichi; Tombesi, Francesco; Tomida, Hiroshi; Tsuboi, Yohko; Tsujimoto, Masahiro; Tsunemi, Hiroshi; Tsuru, Takeshi Go; Uchida, Hiroyuki; Uchiyama, Hideki; Uchiyama, Yasunobu; Ueda, Shutaro; Ueda, Yoshihiro; Uno, Shiníchiro; Urry, C. Megan; Ursino, Eugenio; Watanabe, Shin; Werner, Norbert; Wilkins, Dan R.; Williams, Brian J.; Yamada, Shinya; Yamaguchi, Hiroya; Yamaoka, Kazutaka; Yamasaki, Noriko Y.; Yamauchi, Makoto; Yamauchi, Shigeo; Yaqoob, Tahir; Yatsu, Yoichi; Yonetoku, Daisuke; Zhuravleva, Irina; Zoghbi, Abderahmen

2018-03-01

The present paper explains the temperature structure of X-ray emitting plasma in the core of the Perseus cluster based on 1.8-20.0 keV data obtained with the Soft X-ray Spectrometer (SXS) on board the Hitomi Observatory. A series of four observations was carried out, with a total effective exposure time of 338 ks that covered a central region of ˜7΄ in diameter. SXS was operated with an energy resolution of ˜5 eV (full width at half maximum) at 5.9 keV. Not only fine structures of K-shell lines in He-like ions, but also transitions from higher principal quantum numbers were clearly resolved from Si through Fe. That enabled us to perform temperature diagnostics using the line ratios of Si, S, Ar, Ca, and Fe, and to provide the first direct measurement of the excitation temperature and ionization temperature in the Perseus cluster. The observed spectrum is roughly reproduced by a single-temperature thermal plasma model in collisional ionization equilibrium, but detailed line-ratio diagnostics reveal slight deviations from this approximation. In particular, the data exhibit an apparent trend of increasing ionization temperature with the atomic mass, as well as small differences between the ionization and excitation temperatures for Fe, the only element for which both temperatures could be measured. The best-fit two-temperature models suggest a combination of 3 and 5 keV gas, which is consistent with the idea that the observed small deviations from a single-temperature approximation are due to the effects of projecting the known radial temperature gradient in the cluster core along the line of sight. A comparison with the Chandra/ACIS and the XMM-Newton/RGS results, on the other hand, suggests that additional lower-temperature components are present in the intracluster medium (ICM), but not detectable with Hitomi/SXS giving its 1.8-20 keV energy band.

Tunable atom-light beam splitter using electromagnetically induced transparency

NASA Astrophysics Data System (ADS)

Zhu, Xinyu; Wen, Rong; Chen, J. F.

2018-06-01

With electromagnetically induced transmission (EIT), an optical field can be converted into collective atomic excitation and stored in the atomic medium through switching off the strong-coupling field adiabatically. By varying the power of the coupling pulse, we can control the ratio between the transmitted optical field and the stored atomic mode. We use a cloud of cold 85Rb atoms prepared in magneto-optical trap as the experimental platform. Based on a model of EIT dark-state polariton, we consider the real case where the atomic medium has a finite length. The theoretical calculation gives numerical results that agree well with the experimental data. The results show that the ratio can be changed approximately from 0 to 100%, when the maximum power of the coupling pulse (the pulse length is 100 ns) varies from 0 to 20 mW, in the cold atomic ensemble with an optical depth of 40. This process can be used to achieve an atom-light hybrid beam splitter with tunable splitting ratio and thus find potential application in interferometric measurement and quantum information processing.

Evaluation of atomic pressure in the multiple time-step integration algorithm.

PubMed

Andoh, Yoshimichi; Yoshii, Noriyuki; Yamada, Atsushi; Okazaki, Susumu

2017-04-15

In molecular dynamics (MD) calculations, reduction in calculation time per MD loop is essential. A multiple time-step (MTS) integration algorithm, the RESPA (Tuckerman and Berne, J. Chem. Phys. 1992, 97, 1990-2001), enables reductions in calculation time by decreasing the frequency of time-consuming long-range interaction calculations. However, the RESPA MTS algorithm involves uncertainties in evaluating the atomic interaction-based pressure (i.e., atomic pressure) of systems with and without holonomic constraints. It is not clear which intermediate forces and constraint forces in the MTS integration procedure should be used to calculate the atomic pressure. In this article, we propose a series of equations to evaluate the atomic pressure in the RESPA MTS integration procedure on the basis of its equivalence to the Velocity-Verlet integration procedure with a single time step (STS). The equations guarantee time-reversibility even for the system with holonomic constrants. Furthermore, we generalize the equations to both (i) arbitrary number of inner time steps and (ii) arbitrary number of force components (RESPA levels). The atomic pressure calculated by our equations with the MTS integration shows excellent agreement with the reference value with the STS, whereas pressures calculated using the conventional ad hoc equations deviated from it. Our equations can be extended straightforwardly to the MTS integration algorithm for the isothermal NVT and isothermal-isobaric NPT ensembles. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Superimposition of protein structures with dynamically weighted RMSD.

PubMed

Wu, Di; Wu, Zhijun

2010-02-01

In protein modeling, one often needs to superimpose a group of structures for a protein. A common way to do this is to translate and rotate the structures so that the square root of the sum of squares of coordinate differences of the atoms in the structures, called the root-mean-square deviation (RMSD) of the structures, is minimized. While it has provided a general way of aligning a group of structures, this approach has not taken into account the fact that different atoms may have different properties and they should be compared differently. For this reason, when superimposed with RMSD, the coordinate differences of different atoms should be evaluated with different weights. The resulting RMSD is called the weighted RMSD (wRMSD). Here we investigate the use of a special wRMSD for superimposing a group of structures with weights assigned to the atoms according to certain thermal motions of the atoms. We call such an RMSD the dynamically weighted RMSD (dRMSD). We show that the thermal motions of the atoms can be obtained from several sources such as the mean-square fluctuations that can be estimated by Gaussian network model analysis. We show that the superimposition of structures with dRMSD can successfully identify protein domains and protein motions, and that it has important implications in practice, e.g., in aligning the ensemble of structures determined by nuclear magnetic resonance.

A DFT study for the structural and electronic properties of Zn m Se n nanoclusters

NASA Astrophysics Data System (ADS)

Yadav, Phool Singh; Pandey, Dheeraj Kumar

2012-09-01

An ab initio study has been performed for the stability, structural and electronic properties of 19 small zinc selenide Zn m Se n ( m + n = 2-4) nanoclusters. Out of these nanoclusters, one nanocluster is found to be unstable due to its imaginary vibrational frequency. A B3LYP-DFT/6-311G(3df) method is used in the optimization of the geometries of the nanoclusters. We have calculated the zero point energy (ZPE), which is ignored by the other workers. The binding energies (BE), HOMO-LUMO gaps and bond lengths have been obtained for all the optimized nanoclusters. For the same value of ` m' and ` n', we designate the most stable structure the one, which has maximum final binding energy (FBE) per atom. The adiabatic and vertical ionization potentials (IP) and electron affinities (EA), dipole moments and charge on atoms have been investigated for the most stable nanoclusters. For the same value of ` m' and ` n', the nanocluster containing maximum number of Se atoms is found to be most stable.

Welding deviation detection algorithm based on extremum of molten pool image contour

NASA Astrophysics Data System (ADS)

Zou, Yong; Jiang, Lipei; Li, Yunhua; Xue, Long; Huang, Junfen; Huang, Jiqiang

2016-01-01

The welding deviation detection is the basis of robotic tracking welding, but the on-line real-time measurement of welding deviation is still not well solved by the existing methods. There is plenty of information in the gas metal arc welding(GMAW) molten pool images that is very important for the control of welding seam tracking. The physical meaning for the curvature extremum of molten pool contour is revealed by researching the molten pool images, that is, the deviation information points of welding wire center and the molten tip center are the maxima and the local maxima of the contour curvature, and the horizontal welding deviation is the position difference of these two extremum points. A new method of weld deviation detection is presented, including the process of preprocessing molten pool images, extracting and segmenting the contours, obtaining the contour extremum points, and calculating the welding deviation, etc. Extracting the contours is the premise, segmenting the contour lines is the foundation, and obtaining the contour extremum points is the key. The contour images can be extracted with the method of discrete dyadic wavelet transform, which is divided into two sub contours including welding wire and molten tip separately. The curvature value of each point of the two sub contour lines is calculated based on the approximate curvature formula of multi-points for plane curve, and the two points of the curvature extremum are the characteristics needed for the welding deviation calculation. The results of the tests and analyses show that the maximum error of the obtained on-line welding deviation is 2 pixels(0.16 mm), and the algorithm is stable enough to meet the requirements of the pipeline in real-time control at a speed of less than 500 mm/min. The method can be applied to the on-line automatic welding deviation detection.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoenig, M.; Elsen, Y.V.; Cauter, R.V.

The progressive degradation of the pyrolytic graphite surface of atomizers provides variable and misleading results of molybdenum peak-height measurements. The changes in the peak shapes produce no analytical problems during the lifetime of the atomizer (approx.300 firings) when integrated absorbance (A.s signals) is considered and the possible base-line drifts are controlled. This was demonstrated on plant samples mineralized by simple digestion with a mixture of HNO/sub 3/ and H/sub 2/O/sub 2/. The value of this method was assessed by comparison with a standard dry oxidation method and by molybdenum determination in National Bureau of Standards reference plant samples. The relativemore » standard deviations (n = 5) of the full analytical procedure do not exceed 7%. 13 references, 3 figures, 3 tables.« less

5-Bromo-N-methyl­pyrimidin-2-amine

PubMed Central

Yang, Qi; Xu, Ning; Zhu, Kai; Lv, Xiaoping; Han, Ping-fang

2012-01-01

In the title mol­ecule, C5H6BrN3, the pyrimidine ring is essentially planar, with an r.m.s. deviation of 0.007 Å. The Br and N atoms substituted to the pyrimidine ring are coplanar with the ring [displacements = 0.032 (1) and 0.009 (5) Å, respectively], while the methyl C atom lies 0.100 (15) Å from this plane with a dihedral angle between the pyrimidine ring and the methyl­amine group of 4.5 (3)°. In the crystal, C—H⋯N, C—H⋯Br and N—H⋯N hydrogen bonds link the mol­ecules into a two-dimensional network in the (011) plane. PMID:22259398

Linking protein structure and dynamics to catalysis: the role of hydrogen tunnelling

PubMed Central

Klinman, Judith P

2006-01-01

Early studies of enzyme-catalysed hydride transfer reactions indicated kinetic anomalies that were initially interpreted in the context of a ‘tunnelling correction’. An alternate model for tunnelling emerged following studies of the hydrogen atom transfer catalysed by the enzyme soybean lipoxygenase. This invokes full tunnelling of all isotopes of hydrogen, with reaction barriers reflecting the heavy atom, environmental reorganization terms. Using the latter approach, we offer an integration of the aggregate data implicating hydrogen tunnelling in enzymes (i.e. deviations from Swain–Schaad relationships and the semi-classical temperature dependence of the hydrogen isotope effect). The impact of site-specific mutations of enzymes plays a critical role in our understanding of the factors that control tunnelling in enzyme reactions. PMID:16873120

High temperature extended x-ray absorption fine structure study of multiferroic BiFeO3

NASA Astrophysics Data System (ADS)

Raghavendra Reddy, V.; Meneghini, Carlo; Kothari, Deepti; Gupta, Ajay; Aquilanti, Giuliana

2012-08-01

Local atomic structure modifications around Fe atoms in polycrystalline multiferroic BiFeO3 are studied by Fe K edge x-ray absorption spectroscopy as a function of temperature across the Néel temperature (TN = 643 K) in order to reveal local structure modifications related to the magnetic transition. This work demonstrates that on crossing TN the local structure around Fe shows peculiar changes: the Fe-O bond lengths get shorter, the ligand symmetry increases and the Fe-O bond length disorder (σ2) deviates from Debye behaviour. These results suggest that the structural transition at the ferroelectric Curie temperature (TC = 1103 K) is anticipated by early local rearrangement of the structure starting already at TN.

Study of Ionospheric TEC from GPS observations and comparisons with IRI and SPIM model predictions in the low latitude anomaly Indian subcontinental region

NASA Astrophysics Data System (ADS)

Panda, S. K.; Gedam, S. S.; Rajaram, G.

2015-04-01

The present study investigates variation of the ionospheric total electron content (TEC) in the low latitude Indian sub-continental region from the GPS observations and its comparison with the global ionosphere maps (GIMs), standard international reference ionosphere (IRI 2012), and the standard plasmasphere-ionosphere model (SPIM) for the period from November 2011 to October 2012 that corresponds to the progressive phase towards the midst of the solar cycle-24. Observations during quiet period show diurnal maximum of TEC occurring around 14:00-16:00 IST, with relatively broader and longer duration of local maximum at Bangalore and behave reversely towards Delhi. The secondary maximum of TEC was markedly noticeable at Bangalore during the months of March and September, and only in the month of September at Hyderabad and Mumbai. However, the relatively higher TEC during December month than the June is ascribed to the winter anomaly which is more prevalent during the high solar activity periods. The prevailing instability in latitudes of anomaly crest during January 2012 is possibly due to the seasonal variation of lunar tidal effects, modulating the EEJ strength at the equator. The studies covered the period of a strong geomagnetic storm during 6-11 March 2012 (SYM-H: -149 nT) which resulted in positive deviation of GPS-TEC at Bangalore (↑ 20%), Hyderabad (↑ 22%), and Lucknow (↑ 94%) compared to the mean quiet days level. The relatively large deviation of TEC at Lucknow could be attributed to the poleward shifting of the anomaly crest, manifested by enhanced fountain effect at the equator. Studies confirm excellent agreement (80-85%) of GPS-TEC with IGS-GIM at Bangalore and Hyderabad with the exception of the night-time hours (Deviations >50%). However relatively larger deviation of GPS-TEC from GIM-TEC at Delhi could be due to the unavailability of IGS stations in the proximity of the position. Predictions of the SPIM model (extension of IRI up to GPS altitude) exhibit much higher deviation from the in situ GPS observations as well as GIM and IRI outputs during quiet periods. Correspondingly, either of the models (IRI and SPIM) did not respond well to the arrival of the sudden storm commencements (SSCs) during the storm period (6-11 March 2012). When SPIM is used instead of IRI, the overestimation from GPS-TECs are further exaggerated by 13-18% (December solstice), 27-37% (March equinox), 15-31% (June solstice), and 20-32% (September equinox) during peak hours of the period. We attribute the relatively more deviation of the SPIM than the IRI model possibly due to its plasmaspheric extension to the IRI model by adding the Russian SMI model of high latitude characteristics. Hence, we emphasize the further improvement in the model with due consideration of the driving forces at play in the region, for reliable predictions of the low latitude ionosphere.

Modeling failure in brittle porous ceramics

NASA Astrophysics Data System (ADS)

Keles, Ozgur

Brittle porous materials (BPMs) are used for battery, fuel cell, catalyst, membrane, filter, bone graft, and pharmacy applications due to the multi-functionality of their underlying porosity. However, in spite of its technological benefits the effects of porosity on BPM fracture strength and Weibull statistics are not fully understood--limiting a wider use. In this context, classical fracture mechanics was combined with two-dimensional finite element simulations not only to account for pore-pore stress interactions, but also to numerically quantify the relationship between the local pore volume fraction and fracture statistics. Simulations show that even the microstructures with the same porosity level and size of pores differ substantially in fracture strength. The maximum reliability of BPMs was shown to be limited by the underlying pore--pore interactions. Fracture strength of BMPs decreases at a faster rate under biaxial loading than under uniaxial loading. Three different types of deviation from classic Weibull behavior are identified: P-type corresponding to a positive lower tail deviation, N-type corresponding to a negative lower tail deviation, and S-type corresponding to both positive upper and lower tail deviations. Pore-pore interactions result in either P-type or N-type deviation in the limit of low porosity, whereas S-type behavior occurs when clusters of low and high fracture strengths coexist in a fracture data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levegruen, Sabine, E-mail: sabine.levegruen@uni-due.de; Poettgen, Christoph; Abu Jawad, Jehad

Purpose: To evaluate megavoltage computed tomography (MVCT)-based image guidance with helical tomotherapy in patients with vertebral tumors by analyzing factors influencing interobserver variability, considered as quality criterion of image guidance. Methods and Materials: Five radiation oncologists retrospectively registered 103 MVCTs in 10 patients to planning kilovoltage CTs by rigid transformations in 4 df. Interobserver variabilities were quantified using the standard deviations (SDs) of the distributions of the correction vector components about the observers' fraction mean. To assess intraobserver variabilities, registrations were repeated after {>=}4 weeks. Residual deviations after setup correction due to uncorrectable rotational errors and elastic deformations were determinedmore » at 3 craniocaudal target positions. To differentiate observer-related variations in minimizing these residual deviations across the 3-dimensional MVCT from image resolution effects, 2-dimensional registrations were performed in 30 single transverse and sagittal MVCT slices. Axial and longitudinal MVCT image resolutions were quantified. For comparison, image resolution of kilovoltage cone-beam CTs (CBCTs) and interobserver variability in registrations of 43 CBCTs were determined. Results: Axial MVCT image resolution is 3.9 lp/cm. Longitudinal MVCT resolution amounts to 6.3 mm, assessed as full-width at half-maximum of thin objects in MVCTs with finest pitch. Longitudinal CBCT resolution is better (full-width at half-maximum, 2.5 mm for CBCTs with 1-mm slices). In MVCT registrations, interobserver variability in the craniocaudal direction (SD 1.23 mm) is significantly larger than in the lateral and ventrodorsal directions (SD 0.84 and 0.91 mm, respectively) and significantly larger compared with CBCT alignments (SD 1.04 mm). Intraobserver variabilities are significantly smaller than corresponding interobserver variabilities (variance ratio [VR] 1.8-3.1). Compared with 3-dimensional registrations, 2-dimensional registrations have significantly smaller interobserver variability in the lateral and ventrodorsal directions (VR 3.8 and 2.8, respectively) but not in the craniocaudal direction (VR 0.75). Conclusion: Tomotherapy image guidance precision is affected by image resolution and residual deviations after setup correction. Eliminating the effect of residual deviations yields small interobserver variabilities with submillimeter precision in the axial plane. In contrast, interobserver variability in the craniocaudal direction is dominated by the poorer longitudinal MVCT image resolution. Residual deviations after image guidance exist and need to be considered when dose gradients ultimately achievable with image guided radiation therapy techniques are analyzed.« less

Megavoltage computed tomography image guidance with helical tomotherapy in patients with vertebral tumors: analysis of factors influencing interobserver variability.

PubMed

Levegrün, Sabine; Pöttgen, Christoph; Jawad, Jehad Abu; Berkovic, Katharina; Hepp, Rodrigo; Stuschke, Martin

2013-02-01

To evaluate megavoltage computed tomography (MVCT)-based image guidance with helical tomotherapy in patients with vertebral tumors by analyzing factors influencing interobserver variability, considered as quality criterion of image guidance. Five radiation oncologists retrospectively registered 103 MVCTs in 10 patients to planning kilovoltage CTs by rigid transformations in 4 df. Interobserver variabilities were quantified using the standard deviations (SDs) of the distributions of the correction vector components about the observers' fraction mean. To assess intraobserver variabilities, registrations were repeated after ≥4 weeks. Residual deviations after setup correction due to uncorrectable rotational errors and elastic deformations were determined at 3 craniocaudal target positions. To differentiate observer-related variations in minimizing these residual deviations across the 3-dimensional MVCT from image resolution effects, 2-dimensional registrations were performed in 30 single transverse and sagittal MVCT slices. Axial and longitudinal MVCT image resolutions were quantified. For comparison, image resolution of kilovoltage cone-beam CTs (CBCTs) and interobserver variability in registrations of 43 CBCTs were determined. Axial MVCT image resolution is 3.9 lp/cm. Longitudinal MVCT resolution amounts to 6.3 mm, assessed as full-width at half-maximum of thin objects in MVCTs with finest pitch. Longitudinal CBCT resolution is better (full-width at half-maximum, 2.5 mm for CBCTs with 1-mm slices). In MVCT registrations, interobserver variability in the craniocaudal direction (SD 1.23 mm) is significantly larger than in the lateral and ventrodorsal directions (SD 0.84 and 0.91 mm, respectively) and significantly larger compared with CBCT alignments (SD 1.04 mm). Intraobserver variabilities are significantly smaller than corresponding interobserver variabilities (variance ratio [VR] 1.8-3.1). Compared with 3-dimensional registrations, 2-dimensional registrations have significantly smaller interobserver variability in the lateral and ventrodorsal directions (VR 3.8 and 2.8, respectively) but not in the craniocaudal direction (VR 0.75). Tomotherapy image guidance precision is affected by image resolution and residual deviations after setup correction. Eliminating the effect of residual deviations yields small interobserver variabilities with submillimeter precision in the axial plane. In contrast, interobserver variability in the craniocaudal direction is dominated by the poorer longitudinal MVCT image resolution. Residual deviations after image guidance exist and need to be considered when dose gradients ultimately achievable with image guided radiation therapy techniques are analyzed. Copyright © 2013 Elsevier Inc. All rights reserved.

Influence of the "surface effect" on the segregation parameters of S in Fe(100): A multi-scale modelling and Auger Electron Spectroscopy study

NASA Astrophysics Data System (ADS)

Barnard, P. E.; Terblans, J. J.; Swart, H. C.

2015-12-01

The article takes a new look at the process of atomic segregation by considering the influence of surface relaxation on the segregation parameters; the activation energy (Q), segregation energy (ΔG), interaction parameter (Ω) and the pre-exponential factor (D0). Computational modelling, namely Density Functional Theory (DFT) and the Modified Darken Model (MDM) in conjunction with Auger Electron Spectroscopy (AES) was utilized to study the variation of the segregation parameters for S in the surface region of Fe(100). Results indicate a variation in each of the segregation parameters as a function of the atomic layer under consideration. Values of the segregation parameters varied more dramatically as the surface layer is approached, with atomic layer 2 having the largest deviations in comparison to the bulk values. This atomic layer had the highest Q value and formed the rate limiting step for the segregation of S towards the Fe(100) surface. It was found that the segregation process is influenced by two sets of segregation parameters, those of the surface region formed by atomic layer 2, and those in the bulk material. This article is the first to conduct a full scale investigation on the influence of surface relaxation on segregation and labelled it the "surface effect".

Implementation of atomic layer etching of silicon: Scaling parameters, feasibility, and profile control

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ranjan, Alok, E-mail: alok.ranjan@us.tel.com; Wang, Mingmei; Sherpa, Sonam D.

2016-05-15

Atomic or layer by layer etching of silicon exploits temporally segregated self-limiting adsorption and material removal steps to mitigate the problems associated with continuous or quasicontinuous (pulsed) plasma processes: selectivity loss, damage, and profile control. Successful implementation of atomic layer etching requires careful choice of the plasma parameters for adsorption and desorption steps. This paper illustrates how process parameters can be arrived at through basic scaling exercises, modeling and simulation, and fundamental experimental tests of their predictions. Using chlorine and argon plasma in a radial line slot antenna plasma source as a platform, the authors illustrate how cycle time, ionmore » energy, and radical to ion ratio can be manipulated to manage the deviation from ideality when cycle times are shortened or purges are incomplete. Cell based Monte Carlo feature scale modeling is used to illustrate profile outcomes. Experimental results of atomic layer etching processes are illustrated on silicon line and space structures such that iso-dense bias and aspect ratio dependent free profiles are produced. Experimental results also illustrate the profile control margin as processes move from atomic layer to multilayer by layer etching. The consequence of not controlling contamination (e.g., oxygen) is shown to result in deposition and roughness generation.« less

μ-Carbonato-bis­(bis­{2-[(diethyl­amino)­meth­yl]phen­yl}bis­muth(III))

PubMed Central

Soran, Albert P.; Nema, Mihai G.; Breunig, Hans J.; Silvestru, Cristian

2011-01-01

The mol­ecular structure of the title compound, [Bi2(C11H16N)4(CO3)], consists of a symmetrically bridging carbonato group which binds two [2-Et2NCH2C6H4]2Bi units that are crystallographically related via a twofold rotation axis bis­ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis­muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)2CO3 system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi—N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra­molecular inter­action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra­molecular N→Bi inter­actions per metal atom are considered, the overall coordination geometry at bis­muth becomes distorted square-pyramidal [(C,N)2BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra­molecular Bi⋯O inter­actions are also present [3.796 (8)–4.020 (9) Å]. Inter­molecular associations through weak η6⋯Bi inter­actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra­molecular association. PMID:21522836

Detection of subsurface core-level shifts in Si 2p core-level photoemission from Si(111)-(1x1):As

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paggel, J.J.; Hasselblatt, M.; Horn, K.

1997-04-01

The (7 x 7) reconstruction of the Si(111) surface arises from a lowering energy through the reduction of the number of dangling bonds. This reconstruction can be removed by the adsorption of atoms such as hydrogen which saturate the dangling bonds, or by the incorporation of atoms, such as arsenic which, because of the additional electron it possesses, can form three bonds and a nonreactive lone pair orbital from the remaining two electrons. Core and valence level photoemission and ion scattering data have shown that the As atoms replace the top silicon atoms. Previous core level spectra were interpreted inmore » terms of a bulk and a single surface doublet. The authors present results demonstrate that the core level spectrum contains two more lines. The authors assign these to subsurface silicon layers which also experience changes in the charge distribution when a silicon atom is replaced by an arsenic atom. Subsurface core level shifts are not unexpected since the modifications of the electronic structure and/or of photohole screening are likely to decay into the bulk and not just to affect the top-most substrate atoms. The detection of subsurface components suggests that the adsorption of arsenic leads to charge flow also in the second double layer of the Si(111) surface. In view of the difference in atomic radius between As and Si, it was suggested that the (1 x 1): As surface is strained. The presence of charge rearrangement up to the second double layer implies that the atomic coordinates also exhibit deviations from their ideal Si(111) counterparts, which might be detected through a LEED I/V or photoelectron diffraction analysis.« less

μ-Carbonato-bis-(bis-{2-[(diethyl-amino)-meth-yl]phen-yl}bis-muth(III)).

PubMed

Soran, Albert P; Nema, Mihai G; Breunig, Hans J; Silvestru, Cristian

2011-01-12

The mol-ecular structure of the title compound, [Bi(2)(C(11)H(16)N)(4)(CO(3))], consists of a symmetrically bridging carbonato group which binds two [2-Et(2)NCH(2)C(6)H(4)](2)Bi units that are crystallographically related via a twofold rotation axis bis-ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis-muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)(2)CO(3) system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi-N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra-molecular inter-action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra-molecular N→Bi inter-actions per metal atom are considered, the overall coordination geometry at bis-muth becomes distorted square-pyramidal [(C,N)(2)BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra-molecular Bi⋯O inter-actions are also present [3.796 (8)-4.020 (9) Å]. Inter-molecular associations through weak η(6)⋯Bi inter-actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra-molecular association.

Band-aid for information loss from black holes

NASA Astrophysics Data System (ADS)

Israel, Werner; Yun, Zinkoo

2010-12-01

We summarize, simplify and extend recent work showing that small deviations from exact thermality in Hawking radiation, first uncovered by Kraus and Wilczek, have the capacity to carry off the maximum information content of a black hole. This goes a considerable way toward resolving a long-standing “information loss paradox.”

Reversible solid oxide fuel cell for natural gas/renewable hybrid power generation systems

NASA Astrophysics Data System (ADS)

Luo, Yu; Shi, Yixiang; Zheng, Yi; Cai, Ningsheng

2017-02-01

Renewable energy (RE) is expected to be the major part of the future energy. Presently, the intermittence and fluctuation of RE lead to the limitation of its penetration. Reversible solid oxide fuel cell (RSOFC) as the energy storage device can effectively store the renewable energy and build a bidirectional connection with natural gas (NG). In this paper, the energy storage strategy was designed to improve the RE penetration and dynamic operation stability in a distributed system coupling wind generators, internal combustion engine, RSOFC and lithium-ion batteries. By compromising the relative deviation of power supply and demand, RE penetration, system efficiency and capacity requirement, the strategy that no more than 36% of the maximum wind power output is directly supplied to users and the other is stored by the combination of battery and reversible solid oxide fuel cell is optimal for the distributed system. In the case, the RE penetration reached 56.9% and the system efficiency reached 55.2%. The maximum relative deviation of power supply and demand is also lower than 4%, which is significantly superior to that in the wind curtailment case.

Fabrication of setup for high temperature thermal conductivity measurement.

PubMed

Patel, Ashutosh; Pandey, Sudhir K

2017-01-01

In this work, we report the fabrication of an experimental setup for high temperature thermal conductivity (κ) measurement. It can characterize samples with various dimensions and shapes. Steady state based axial heat flow technique is used for κ measurement. Heat loss is measured using parallel thermal conductance technique. Simple design, lightweight, and small size sample holder is developed by using a thin heater and limited components. Low heat loss value is achieved by using very low thermal conductive insulator block with small cross-sectional area. Power delivered to the heater is measured accurately by using 4-wire technique and for this, the heater is developed with 4 wires. This setup is validated by using Bi 0.36 Sb 1.45 Te 3 , polycrystalline bismuth, gadolinium, and alumina samples. The data obtained for these samples are found to be in good agreement with the reported data. The maximum deviation of 6% in the value κ is observed. This maximum deviation is observed with the gadolinium sample. We also report the thermal conductivity of polycrystalline tellurium from 320 K to 550 K and the nonmonotonous behavior of κ with temperature is observed.

Long-term changes (1980-2003) in total ozone time series over Northern Hemisphere midlatitudes

NASA Astrophysics Data System (ADS)

Białek, Małgorzata

2006-03-01

Long-term changes in total ozone time series for Arosa, Belsk, Boulder and Sapporo stations are examined. For each station we analyze time series of the following statistical characteristics of the distribution of daily ozone data: seasonal mean, standard deviation, maximum and minimum of total daily ozone values for all seasons. The iterative statistical model is proposed to estimate trends and long-term changes in the statistical distribution of the daily total ozone data. The trends are calculated for the period 1980-2003. We observe lessening of negative trends in the seasonal means as compared to those calculated by WMO for 1980-2000. We discuss a possibility of a change of the distribution shape of ozone daily data using the Kolmogorov-Smirnov test and comparing trend values in the seasonal mean, standard deviation, maximum and minimum time series for the selected stations and seasons. The distribution shift toward lower values without a change in the distribution shape is suggested with the following exceptions: the spreading of the distribution toward lower values for Belsk during winter and no decisive result for Sapporo and Boulder in summer.

Trajectory Optimization of Electric Aircraft Subject to Subsystem Thermal Constraints

NASA Technical Reports Server (NTRS)

Falck, Robert D.; Chin, Jeffrey C.; Schnulo, Sydney L.; Burt, Jonathan M.; Gray, Justin S.

2017-01-01

Electric aircraft pose a unique design challenge in that they lack a simple way to reject waste heat from the power train. While conventional aircraft reject most of their excess heat in the exhaust stream, for electric aircraft this is not an option. To examine the implications of this challenge on electric aircraft design and performance, we developed a model of the electric subsystems for the NASA X-57 electric testbed aircraft. We then coupled this model with a model of simple 2D aircraft dynamics and used a Legendre-Gauss-Lobatto collocation optimal control approach to find optimal trajectories for the aircraft with and without thermal constraints. The results show that the X-57 heat rejection systems are well designed for maximum-range and maximum-efficiency flight, without the need to deviate from an optimal trajectory. Stressing the thermal constraints by reducing the cooling capacity or requiring faster flight has a minimal impact on performance, as the trajectory optimization technique is able to find flight paths which honor the thermal constraints with relatively minor deviations from the nominal optimal trajectory.

Implementation of small field radiotherapy dosimetry for spinal metastase case

NASA Astrophysics Data System (ADS)

Rofikoh, Wibowo, W. E.; Pawiro, S. A.

2017-07-01

The main objective of this study was to know dose profile of small field radiotherapy in the spinal metastase case with source axis distance (SAD) techniques. In addition, we evaluated and compared the dose planning of stereotactic body radiation therapy (SBRT) and conventional techniques to measurements with Exradin A16 and Gafchromic EBT3 film dosimeters. The results showed that film EBT3 had a highest precision and accuracy with the average of the standard deviation of ±1.7 and maximum discrepancy of 2.6 %. In addition, the average value of Full Wave Half Maximum (FWHM) and its largest deviation in small field size of 0.8 x 0.8 cm2 are 0.82 cm and 16.3 % respectively, while it was found around 2.36 cm and 3 % for the field size of 2.4 x 2.4 cm2. The comparison between penumbra width and the collimation was around of 37.1 % for the field size of 0.8 x 0.8 cm2, while it was found of 12.4 % for the field size of 2.4 x 2.4 cm2.

The turbulence structure of katabatic flows below and above wind-speed maximum

NASA Astrophysics Data System (ADS)

Grachev, Andrey; Leo, Laura; Di Sabatino, Silvana; Fernando, Harindra; Pardyjak, Eric; Fairall, Christopher

2015-04-01

Measurements of atmospheric small-scale turbulence made over the complex-terrain at the US Army Dugway Proving Grounds in Utah during the Mountain Terrain Atmospheric Modeling and Observations (MATERHORN) Program are used to describe the turbulence structure of katabatic flows. Turbulent and mean meteorological data were continuously measured at multiple levels (up to seven) on four towers deployed along East lower slope (2-4 degrees) of Granite Mountain. The multi-level, multi-tower observations obtained during a 30-day long MATERHORN-Fall field campaign in September-October 2102 allow studying temporal and spatial structure of nocturnal slope flows in detail. In this study, we focus on the various statistics (fluxes, variances, spectra, cospectra, etc.) of the small-scale turbulence of katabatic winds. Observed vertical profiles of velocity, turbulent fluxes, and other quantities show steep gradients near the surface but in the layer above the slope jet these variables vary with height more slowly than near the surface. It is found that vertical momentum flux and horizontal heat (buoyancy) flux in a slope-following coordinate system change their sign below and above the wind maximum of a katabatic flow. The vertical momentum flux is directed downward (upward) whereas the horizontal heat flux is downslope (upslope) below (above) the wind maximum. Our study, therefore, suggests that a position of the jet speed maximum can be derived from linear interpolation between positive and negative values of the momentum flux (or the horizontal heat flux) and determination of a height where a flux becomes zero. It is shown that the standard deviations of all wind speed components (and therefore the turbulent kinetic energy) and the dissipation rate of turbulent kinetic energy have a local minimum, whereas the standard deviation of air temperature has an absolute maximum at the height of wind speed maximum. We report several cases when the destructive effect of vertical heat (buoyancy) flux is completely cancelled by the generation of turbulence due to the horizontal heat (buoyancy) flux. Turbulence in the layer above the wind-speed maximum is decoupled from the surface and it is consistent with the classical local z-less predictions for stably stratified boundary layer.

Experimental Investigation of the Influence of the Laser Beam Waist on Cold Atom Guiding Efficiency.

PubMed

Song, Ningfang; Hu, Di; Xu, Xiaobin; Li, Wei; Lu, Xiangxiang; Song, Yitong

2018-02-28

The primary purpose of this study is to investigate the influence of the vertical guiding laser beam waist on cold atom guiding efficiency. In this study, a double magneto-optical trap (MOT) apparatus is used. With an unbalanced force in the horizontal direction, a cold atomic beam is generated by the first MOT. The cold atoms enter the second chamber and are then re-trapped and cooled by the second MOT. By releasing a second atom cloud, the process of transferring the cold atoms from MOT to the dipole trap, which is formed by a red-detuned converged 1064-nm laser, is experimentally demonstrated. And after releasing for 20 ms, the atom cloud is guided to a distance of approximately 3 mm. As indicated by the results, the guiding efficiency depends strongly on the laser beam waist; the efficiency reaches a maximum when the waist radius ( w ₀) of the laser is in the range of 15 to 25 μm, while the initial atom cloud has a radius of 133 μm. Additionally, the properties of the atoms inside the dipole potential trap, such as the distribution profile and lifetime, are deduced from the fluorescence images.

Measurement of the Spatial Distribution of Ultracold Cesium Rydberg Atoms by Time-of-Flight Spectroscopy

NASA Astrophysics Data System (ADS)

Li, Jingkui; Zhang, Linjie; Zhang, Hao; Zhao, Jianming; Jia, Suotang

2015-09-01

We prepare nS (n = 49) cesium Rydberg atoms by two-photon excitation in a standard magnetooptical trap to obtain the spatial distribution of the Rydberg atoms by measuring the time-of-flight (TOF) spectra in the case of a low Rydberg density. We analyze the time evolution of the ultracold nS Rydberg atoms distribution by changing the delay time of the pulsed ionization field, defined as the duration from the moment of switching off the excitation lasers to the time of switching on the ionization field. TOF spectra of Rydberg atoms are observed as a function of the delay time and initial Rydberg atomic density. The corresponding full widths at half maximum (FWHMs) are obtained by fitting the spectra with a Gaussian profile. The FWHM decreases with increasing delay time at a relatively high Rydberg atom density (>5 × 107/cm3) because of the decreasing Coulomb interaction between released charges during their flight to the detector. The temperature of the cold atoms is deduced from the dependence of the TOF spectra on the delay time under the condition of low Rydberg atom density.

Allan deviation computations of a linear frequency synthesizer system using frequency domain techniques

NASA Technical Reports Server (NTRS)

Wu, Andy

1995-01-01

Allan Deviation computations of linear frequency synthesizer systems have been reported previously using real-time simulations. Even though it takes less time compared with the actual measurement, it is still very time consuming to compute the Allan Deviation for long sample times with the desired confidence level. Also noises, such as flicker phase noise and flicker frequency noise, can not be simulated precisely. The use of frequency domain techniques can overcome these drawbacks. In this paper the system error model of a fictitious linear frequency synthesizer is developed and its performance using a Cesium (Cs) atomic frequency standard (AFS) as a reference is evaluated using frequency domain techniques. For a linear timing system, the power spectral density at the system output can be computed with known system transfer functions and known power spectral densities from the input noise sources. The resulting power spectral density can then be used to compute the Allan Variance at the system output. Sensitivities of the Allan Variance at the system output to each of its independent input noises are obtained, and they are valuable for design trade-off and trouble-shooting.

Universal behavior in ideal slip

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Smith, John R.

1991-01-01

The slip energies and stresses are computed for defect-free crystals of Ni, Cu, Ag, and Al using the many-atom approach. A simple analytical expression for the slip energies is obtained, leading to a universal form for slip, with the energy scaled by the surface energy and displacement scaled by the lattice constant. Maximum stresses are found to be somewhat larger than but comparable with experimentally determined maximum whisker strengths.

Quality of corneal lamellar cuts quantified using atomic force microscopy

PubMed Central

Ziebarth, Noël M.; Dias, Janice; Hürmeriç, Volkan; Shousha, Mohamed Abou; Yau, Chiyat Ben; Moy, Vincent T.; Culbertson, William; Yoo, Sonia H.

2012-01-01

PURPOSE To quantify the cut quality of lamellar dissections made with the femtosecond laser using atomic force microscopy (AFM). SETTING Bascom Palmer Eye Institute, University of Miami Miller School of Medicine, Miami, Florida, USA. DESIGN Experimental study. METHODS Experiments were performed on 3 pairs of human cadaver eyes. The cornea was thinned to physiologic levels by placing the globe, cornea side down, in 25% dextran for 24 hours. The eyes were reinflated to normal pressures by injecting a balanced salt solution into the vitreous cavity. The eyes were placed in a holder, the epithelium was removed, and the eyes were cut with a Visumax femtosecond laser. The energy level was 180 nJ for the right eye and 340 nJ for the left eye of each pair. The cut depths were 200 μm, 300 μm, and 400 μm, with the cut depth maintained for both eyes of each pair. A 12.0 mm trephination was then performed. The anterior portion of the lamellar surface was placed in a balanced salt solution and imaged with AFM. As a control, the posterior surface was placed in 2% formalin and imaged with environmental scanning electron microscopy (SEM). Four quantitative parameters (root-mean-square deviation, average deviation, skewness, kurtosis) were calculated from the AFM images. RESULTS From AFM, the 300 μm low-energy cuts were the smoothest. Similar results were seen qualitatively in the environmental SEM images. CONCLUSION Atomic force microscopy provided quantitative information on the quality of lamellar dissections made using a femtosecond laser, which is useful in optimizing patient outcomes in refractive and lamellar keratoplasty surgeries. PMID:23141078

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

Universality of maximum-work efficiency of a cyclic heat engine based on a finite system of ultracold atoms.

PubMed

Ye, Zhuolin; Hu, Yingying; He, Jizhou; Wang, Jianhui

2017-07-24

We study the performance of a cyclic heat engine which uses a small system with a finite number of ultracold atoms as its working substance and works between two heat reservoirs at constant temperatures T h and T c (

Efficient heuristics for maximum common substructure search.

PubMed

Englert, Péter; Kovács, Péter

2015-05-26

Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization, molecule alignment, and clustering. Most of these applications have strict constraints on running time, so heuristic methods are often preferred. However, the development of an algorithm that is both fast enough and accurate enough for most practical purposes is still a challenge. Moreover, in some applications, the quality of a common substructure depends not only on its size but also on various topological features of the one-to-one atom correspondence it defines. Two state-of-the-art heuristic algorithms for finding maximum common substructures have been implemented at ChemAxon Ltd., and effective heuristics have been developed to improve both their efficiency and the relevance of the atom mappings they provide. The implementations have been thoroughly evaluated and compared with existing solutions (KCOMBU and Indigo). The heuristics have been found to greatly improve the performance and applicability of the algorithms. The purpose of this paper is to introduce the applied methods and present the experimental results.

Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell's Formula Closely Approximates Multidimensional Tunneling at ≥250 K.

PubMed

Doubleday, Charles; Armas, Randy; Walker, Dana; Cosgriff, Christopher V; Greer, Edyta M

2017-10-09

Multidimensional tunneling calculations are carried out for 13 reactions, to test the scope of heavy-atom tunneling in organic chemistry, and to check the accuracy of one-dimensional tunneling models. The reactions include pericyclic, cycloaromatization, radical cyclization and ring opening, and S N 2. When compared at the temperatures that give the same effective rate constant of 3×10 -5  s -1 , tunneling accounts for 25-95 % of the rate in 8 of the 13 reactions. Values of transmission coefficients predicted by Bell's formula, κ Bell  , agree well with multidimensional tunneling (canonical variational transition state theory with small curvature tunneling), κ SCT . Mean unsigned deviations of κ Bell vs. κ SCT are 0.08, 0.04, 0.02 at 250, 300 and 400 K. This suggests that κ Bell is a useful first choice for predicting transmission coefficients in heavy-atom tunnelling. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

vmdICE: a plug-in for rapid evaluation of molecular dynamics simulations using VMD.

PubMed

Knapp, Bernhard; Lederer, Nadja; Omasits, Ulrich; Schreiner, Wolfgang

2010-12-01

Molecular dynamics (MD) is a powerful in silico method to investigate the interactions between biomolecules. It solves Newton's equations of motion for atoms over a specified period of time and yields a trajectory file, containing the different spatial arrangements of atoms during the simulation. The movements and energies of each single atom are recorded. For evaluating of these simulation trajectories with regard to biomedical implications, several methods are available. Three well-known ones are the root mean square deviation (RMSD), the root mean square fluctuation (RMSF) and solvent accessible surface area (SASA). Herein, we present a novel plug-in for the software "visual molecular dynamics" (VMD) that allows an interactive 3D representation of RMSD, RMSF, and SASA, directly on the molecule. On the one hand, our plug-in is easy to handle for inexperienced users, and on the other hand, it provides a fast and flexible graphical impression of the spatial dynamics of a system for experts in the field. © 2010 Wiley Periodicals, Inc.

[Determination of trace gallium by graphite furnace atomic absorption spectrometry in urine].

PubMed

Zhou, L Z; Fu, S; Gao, S Q; He, G W

2016-06-20

To establish a method for determination trace gallium in urine by graphite furnace atomic absorption spectrometry (GFAAS). The ammonium dihydrogen phosphate was matrix modifier. The temperature effect about pyrolysis (Tpyr) and atomization temperature were optimized for determination of trace gallium. The method of technical standard about within-run, between-run and recoveries of standard were optimized. The method showed a linear relationship within the range of 0.20~80.00 μg/L (r=0.998). The within-run and between-run relative standard deviations (RSD) of repetitive measurement at 5.0, 10.0, 20.0 μg/L concentration levels were 2.1%~5.5% and 2.3%~3.0%. The detection limit was 0.06 μg/L. The recoveries of gallium were 98.2%~101.1%. This method is simple, low detection limit, accurate, reliable and reproducible. It has been applied for determination of trace gallium in urine samples those who need occupation health examination or poisoning diagnosis.

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2017-04-01

A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σi s o is expressed in terms of analytical energy derivatives with regard to the magnetic field B and the nuclear magnetic moment 𝝁 . The picture change caused by renormalization of the wave function is correctly described. 2c-NESC/HF (Hartree-Fock) results for the σiso values of 13 atoms with a closed shell ground state reveal a deviation from 4c-DHF (Dirac-HF) values by 0.01%-0.76%. Since the 2-electron part is effectively calculated using a modified screened nuclear shielding approach, the calculation is efficient and based on a series of matrix manipulations scaling with (2M)3 (M: number of basis functions).

Hexapole-compensated magneto-optical trap on a mesoscopic atom chip

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joellenbeck, S.; Mahnke, J.; Randoll, R.

2011-04-15

Magneto-optical traps on atom chips are usually restricted to small atomic samples due to a limited capture volume caused primarily by distorted field configurations. Here we present a magneto-optical trap based on a millimeter-sized wire structure which generates a magnetic field with minimized distortions. Together with the loading from a high-flux two-dimensional magneto-optical trap, we achieve a loading rate of 8.4x10{sup 10} atoms/s and maximum number of 8.7x10{sup 9} captured atoms. The wire structure is placed outside of the vacuum to enable a further adaptation to new scientific objectives. Since all magnetic fields are applied locally without the need formore » external bias fields, the presented setup will facilitate parallel generation of Bose-Einstein condensates on a conveyor belt with a cycle rate above 1 Hz.« less

The effect of time in use on the display performance of the iPad.

PubMed

Caffery, Liam J; Manthey, Kenneth L; Sim, Lawrence H

2016-07-01

The aim of this study was to evaluate changes to the luminance, luminance uniformity and conformance to the digital imaging and communication in medicine greyscale standard display function (GSDF) as a function of time in use for the iPad. Luminance measurements of the American Association of Physicists in Medicine (AAPM) Group 18 task group (TG18) luminance uniformity and luminance test patterns (TG18-UNL and TG18-LN8) were performed using a calibrated near-range luminance meter. Nine sets of measurements were taken, where the time in use of the iPad ranged from 0 to 2500 h. The maximum luminance (Lmax) of the display decreased (367-338 cdm(-2)) as a function of time. The minimum luminance remained constant. The maximum non-uniformity coefficient was 11%. Luminance uniformity decreased slightly as a function of time in use. The conformance of the iPad deviated from the GSDF curve at commencement of use. Deviation did not increase as a function of time in use. This study has demonstrated that the iPad display exhibits luminance degradation typical of liquid crystal displays. The Lmax of the iPad fell below the American College of Radiology-AAPM-Society of Imaging Informatics in Medicine recommendations for primary displays (>350 cdm(-2)) at approximately 1000 h in use. The Lmax recommendation for secondary displays (>250 cdm(-2)) was exceeded during the entire study. The maximum non-uniformity coefficient did not exceed the recommendations for either primary or secondary displays. The deviation from the GSDF exceeded the recommendations of the TG18 for use as either a primary or secondary display. The brightness, uniformity and contrast response are reasonably stable over the useful lifetime of the device; however, the device fails to meet the contrast response standard for either a primary or secondary display.

SU-G-JeP2-03: Automatic Quantification of MLC Positional Accuracy in An MRI Guided Radiotherapy System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, X; Studenski, M; Yang, F

Purpose: MRI-guided-radiotherapy (MRIGRT) systems lack many features of traditional Linac based RT systems and specialized tests need to be developed to evaluate MLC performance. This work describes automatic tools for the analysis of positional accuracy of an MLC equipped MRIGRT system. Methods: This MLC analysis tool was developed for the MRIdian™ RT system which has three Co-60 equipped treatment heads each with a double focused MLC containing 30 leaf pairs, leaf thickness is 1.05cm defined at isocenter (SAD 105 cm). For MLC positional analysis a picket fence test was performed using a 25.4cm × 25.4cm Gafchromic™ RTQA2 film placed betweenmore » 5cm solidwater and a 30cm × 30cm × 1cm jigwire phantom with seven embedded parallel metal strips 4cm apart. A plan was generated to deliver 2Gy per field and seven 23.1cm × 2cm fields centered over each wire in the phantom. For each leaf pair the center of the radiation profile was determined by fitting the horizontal profile with a Gaussian model and determining the center of the FWHM. This was compared with the metal strip location to determine any deviation. The following metrics were used to evaluate the deviations per gantry angle including maximum, minimum, mean, Kurtosis, and skewness. Results: The identified maximum/mean leaf deviations are, 1.32/0.55 mm for gantry 0°, 1.59/0.76 mm for gantry 90°, and 1.19/0.39 mm for gantry 270°. The percentage of leaf deviation less than 1mm are 90.0% at 0°, 74.6% at 90°, and 97.0% at 270°. Kurtosis/skewness of the leaf deviation are 2.41/0.14 at 0°, 2.53/0.23 at 90°, 3.33/0.83 at 270°, respectively. Conclusion: This work presents an automatic tool for evaluation of the MLC position accuracy of the MRIdian™ radiotherapy system which can be used to benchmark the performance of the MLC system for each treatment head and track the results longitudinally.« less

Lithium-decorated oxidized graphyne for hydrogen storage by first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Zeyu; Wang, Lang; Cheng, Julong

2014-11-07

The geometric stability and hydrogen storage capacity of Li decorated oxidized γ-graphyne are studied based on the first-principles calculations. It is found that oxygen atoms trend to bond with acetylenic carbons and form C=O double bonds on both sides of graphyne. The binding energy of single Li atom on oxidized graphyne is 3.29 eV, owning to the strong interaction between Li atom and O atom. Meanwhile, the dispersion of Li is stable even under a relatively high density. One attached Li atom can at least adsorb six hydrogen molecules around. Benefitting from the porous structure of graphyne and the high attachedmore » Li density, a maximum hydrogen storage density 12.03 wt. % is achieved with four Li atoms in graphyne cell. The corresponding average binding energy is 0.24 eV/H{sub 2}, which is suitable for reversible storage. These results indicate that Li decorated graphyne can serve as a promising hydrogen storage material.« less

Electronic structure and magnetism in transition metals doped 8-hydroxy-quinoline aluminum.

PubMed

Baik, Jeong Min; Shon, Yoon; Lee, Seung Joo; Jeong, Yoon Hee; Kang, Tae Won; Lee, Jong-Lam

2008-10-15

We report the room-temperature ferromagnetism in transition metals (Co, Ni)-doped 8-hydroxy-quinoline aluminum (Alq3) by thermal coevaporation of high purity metal and Alq3 powders. For 5% Co-doped Alq3, a maximum magnetization of approximately 0.33 microB/Co at 10 K was obtained and ferromagnetic behavior was observed up to 300 K. The Co atoms interact chemically with O atoms and provide electrons to Alq3, forming new states acting as electron trap sites. From this, it is suggested that ferromagnetism may be associated with the strong chemical interaction of Co atoms and Alq3 molecules.

Is the Lamb shift chemically significant?

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Bauschlicher, Charles W., Jr.; Schwenke, David W.; Pyykko, Pekka; Arnold, James (Technical Monitor)

2001-01-01

The contribution of the Lamb shift to the atomization energies of some prototype molecules, BF3, AlF3, and GaF3, is estimated by a perturbation procedure. It is found to be in the range of 3-5% of the one-electron scalar relativistic contribution to the atomization energy. The maximum absolute value is 0.2 kcal/mol for GaF3. These sample calculations indicate that the Lamb shift is probably small enough to be neglected for energetics of molecules containing light atoms if the target accuracy is 1 kcal/mol, but for higher accuracy calculations and for molecules containing heavy elements it must be considered.

10 CFR 71.33 - Package description.

Code of Federal Regulations, 2010 CFR

2010-01-01

...) Classification as Type B(U), Type B(M), or fissile material packaging; (2) Gross weight; (3) Model number; (4... absorbers or moderators, and the atomic ratio of moderator to fissile constituents; (5) Maximum normal...

Quality assurance of proton beams using a multilayer ionization chamber system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhanesar, Sandeep; Sahoo, Narayan; Kerr, Matthew

2013-09-15

Purpose: The measurement of percentage depth-dose (PDD) distributions for the quality assurance of clinical proton beams is most commonly performed with a computerized water tank dosimetry system with ionization chamber, commonly referred to as water tank. Although the accuracy and reproducibility of this method is well established, it can be time-consuming if a large number of measurements are required. In this work the authors evaluate the linearity, reproducibility, sensitivity to field size, accuracy, and time-savings of another system: the Zebra, a multilayer ionization chamber system.Methods: The Zebra, consisting of 180 parallel-plate ionization chambers with 2 mm resolution, was used tomore » measure depth-dose distributions. The measurements were performed for scattered and scanned proton pencil beams of multiple energies delivered by the Hitachi PROBEAT synchrotron-based delivery system. For scattered beams, the Zebra-measured depth-dose distributions were compared with those measured with the water tank. The principal descriptors extracted for comparisons were: range, the depth of the distal 90% dose; spread-out Bragg peak (SOBP) length, the region between the proximal 95% and distal 90% dose; and distal-dose fall off (DDF), the region between the distal 80% and 20% dose. For scanned beams, the Zebra-measured ranges were compared with those acquired using a Bragg peak chamber during commissioning.Results: The Zebra demonstrated better than 1% reproducibility and monitor unit linearity. The response of the Zebra was found to be sensitive to radiation field sizes greater than 12.5 × 12.5 cm; hence, the measurements used to determine accuracy were performed using a field size of 10 × 10 cm. For the scattered proton beams, PDD distributions showed 1.5% agreement within the SOBP, and 3.8% outside. Range values agreed within −0.1 ± 0.4 mm, with a maximum deviation of 1.2 mm. SOBP length values agreed within 0 ± 2 mm, with a maximum deviation of 6 mm. DDF values agreed within 0.3 ± 0.1 mm, with a maximum deviation of 0.6 mm. For the scanned proton pencil beams, Zebra and Bragg peak chamber range values demonstrated agreement of 0.0 ± 0.3 mm with a maximum deviation of 1.3 mm. The setup and measurement time for all Zebra measurements was 3 and 20 times less, respectively, compared to the water tank measurements.Conclusions: Our investigation shows that the Zebra can be useful not only for fast but also for accurate measurements of the depth-dose distributions of both scattered and scanned proton beams. The analysis of a large set of measurements shows that the commonly assessed beam quality parameters obtained with the Zebra are within the acceptable variations specified by the manufacturer for our delivery system.« less

40 CFR 1065.1005 - Symbols, abbreviations, acronyms, and units of measure.

Code of Federal Regulations, 2012 CFR

2012-07-01

... least squares regression β ratio of diameters meter per meter m/m 1 β atomic oxygen to carbon ratio mole... consumption gram per kilowatt hour g/(kW·hr) g·3.6−1·106·m−2·kg·s2 F F-test statistic f frequency hertz Hz s−1... standard deviation S Sutherland constant kelvin K K SEE standard estimate of error T absolute temperature...

40 CFR 1065.1005 - Symbols, abbreviations, acronyms, and units of measure.

Code of Federal Regulations, 2013 CFR

2013-07-01

... least squares regression β ratio of diameters meter per meter m/m 1 β atomic oxygen to carbon ratio mole... consumption gram per kilowatt hour g/(kW·hr) g·3.6−1·106·m−2·kg·s2 F F-test statistic f frequency hertz Hz s−1... standard deviation S Sutherland constant kelvin K K SEE standard estimate of error T absolute temperature...

Nuclear spin polarized H and D by means of spin-exchange optical pumping

NASA Astrophysics Data System (ADS)

Stenger, Jörn; Grosshauser, Carsten; Kilian, Wolfgang; Nagengast, Wolfgang; Ranzenberger, Bernd; Rith, Klaus; Schmidt, Frank

1998-01-01

Optically pumped spin-exchange sources for polarized hydrogen and deuterium atoms have been demonstrated to yield high atomic flow and high electron spin polarization. For maximum nuclear polarization the source has to be operated in spin temperature equilibrium, which has already been demonstrated for hydrogen. In spin temperature equilibrium the nuclear spin polarization PI equals the electron spin polarization PS for hydrogen and is even larger than PS for deuterium. We discuss the general properties of spin temperature equilibrium for a sample of deuterium atoms. One result are the equations PI=4PS/(3+PS2) and Pzz=PSṡPI, where Pzz is the nuclear tensor polarization. Furthermore we demonstrate that the deuterium atoms from our source are in spin temperature equilibrium within the experimental accuracy.

Formation of atomically smooth epitaxial metal films on a chemically reactive interface: Mg on Si(111)

NASA Astrophysics Data System (ADS)

Özer, Mustafa M.; Weitering, Hanno H.

2013-07-01

Deposition of Mg on Si(111)7 × 7 produces an epitaxial magnesium silicide layer. Under identical annealing conditions, the thickness of this Mg2Si(111) layer increases with deposition amount, reaching a maximum of 4 monolayer (ML) and decreasing to ˜3 ML at higher Mg coverage. Excess Mg coalesces into atomically flat, crystalline Mg(0001) films. This surprising growth mode can be attributed to the accidental commensurability of the Mg(0001), Si(111), and Mg2Si(111) interlayer spacing and the concurrent minimization of in-plane Si mass transfer and domain-wall energies. The commensurability of the interlayer spacing defines a highly unique solid-phase epitaxial growth process capable of producing trilayer structures with atomically abrupt interfaces and atomically smooth surface morphologies.

Dynamics of entanglement of a three-level atom in motion interacting with two coupled modes including parametric down conversion

NASA Astrophysics Data System (ADS)

Faghihi, M. J.; Tavassoly, M. K.; Hatami, M.

In this paper, a model by which we study the interaction between a motional three-level atom and two-mode field injected simultaneously in a bichromatic cavity is considered; the three-level atom is assumed to be in a Λ-type configuration. As a result, the atom-field and the field-field interaction (parametric down conversion) will be appeared. It is shown that, by applying a canonical transformation, the introduced model can be reduced to a well-known form of the generalized Jaynes-Cummings model. Under particular initial conditions, which may be prepared for the atom and the field, the time evolution of state vector of the entire system is analytically evaluated. Then, the dynamics of atom by considering ‘atomic population inversion’ and two different measures of entanglement, i.e., ‘von Neumann entropy’ and ‘idempotency defect’ is discussed, in detail. It is deduced from the numerical results that, the duration and the maximum amount of the considered physical quantities can be suitably tuned by selecting the proper field-mode structure parameter p and the detuning parameters.

Network-Cognizant Design of Decentralized Volt/VAR Controllers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker, Kyri A; Bernstein, Andrey; Zhao, Changhong

This paper considers the problem of designing decentralized Volt/VAR controllers for distributed energy resources (DERs). The voltage-reactive power characteristics of individual DERs are obtained by solving a convex optimization problem, where given performance objectives (e.g., minimization of the voltage deviations from a given profile) are specified and stability constraints are enforced. The resultant Volt/VAR characteristics are network-cognizant, in the sense that they embed information on the location of the DERs and, consequently, on the effect of reactive-power adjustments on the voltages throughout the feeder. Bounds on the maximum voltage deviation incurred by the controllers are analytically established. Numerical results aremore » reported to corroborate the technical findings.« less

Stochastic models for atomic clocks

NASA Technical Reports Server (NTRS)

Barnes, J. A.; Jones, R. H.; Tryon, P. V.; Allan, D. W.

1983-01-01

For the atomic clocks used in the National Bureau of Standards Time Scales, an adequate model is the superposition of white FM, random walk FM, and linear frequency drift for times longer than about one minute. The model was tested on several clocks using maximum likelihood techniques for parameter estimation and the residuals were acceptably random. Conventional diagnostics indicate that additional model elements contribute no significant improvement to the model even at the expense of the added model complexity.

Measurement of OH, NO, O and N atoms in helium plasma jet for ROS/RNS controlled biomedical processes

NASA Astrophysics Data System (ADS)

Yonemori, Seiya; Kamakura, Taku; Ono, Ryo

2014-10-01

Atmospheric-pressure plasmas are of emerging interest for new plasma applications such as cancer treatment, cell activation and sterilization. In those biomedical processes, reactive oxygen/nitrogen species (ROS/RNS) are said that they play significant role. It is though that active species give oxidative stress and induce biomedical reactions. In this study, we measured OH, NO, O and N atoms using laser induced fluorescence (LIF) measurement and found that voltage polarity affect particular ROS. When negative high voltage was applied to the plasma jet, O atom density was tripled compared to the case of positive applied voltage. In that case, O atom density was around 3 × 1015 [cm-3] at maximum. In contrast, OH and NO density did not change their density depending on the polarity of applied voltage, measured as in order of 1013 and 1014 [cm-3] at maximum, respectively. From ICCD imaging measurement, it could be seen that negative high voltage enhanced secondary emission in plasma bullet propagation and it can affect the effective production of particular ROS. Since ROS/RNS dose can be a quantitative criterion to control plasma biomedical application, those measurement results is able to be applied for in vivo and in vitro plasma biomedical experiments. This study is supported by the Grant-in-Aid for Science Research by the Ministry of Education, Culture, Sport, Science and Technology.

Tunable bandgap energy of fluorinated nanocrystals for flash memory applications produced by low-damage plasma treatment.

PubMed

Huang, Chi-Hsien; Lin, Chih-Ting; Wang, Jer-Chyi; Chou, Chien; Ye, Yu-Ren; Cheng, Bing-Ming; Lai, Chao-Sung

2012-11-30

A plasma system with a complementary filter to shield samples from damage during tetrafluoromethane (CF(4)) plasma treatment was proposed in order to incorporate fluorine atoms into gadolinium oxide nanocrystals (Gd(2)O(3)-NCs) for flash memory applications. X-ray photoelectron spectroscopy confirmed that fluorine atoms were successfully introduced into the Gd(2)O(3)-NCs despite the use of a filter in the plasma-enhanced chemical vapour deposition system to shield against several potentially damaging species. The number of incorporated fluorine atoms can be controlled by varying the treatment time. The optimized memory window of the resulting flash memory devices was twice that of devices treated by a filterless system because more fluorine atoms were incorporated into the Gd(2)O(3)-NCs film with very little damage. This enlarged the bandgap energy from 5.48 to 6.83 eV, as observed by ultraviolet absorption measurements. This bandgap expansion can provide a large built-in electric field that allows more charges to be stored in the Gd(2)O(3)-NCs. The maximum improvement in the retention characteristic was >60%. Because plasma damage during treatment is minimal, maximum fluorination can be achieved. The concept of simply adding a filter to a plasma system to prevent plasma damage exhibits great promise for functionalization or modification of nanomaterials for advanced nanoelectronics while introducing minimal defects.

Estimating the brain pathological age of Alzheimer’s disease patients from MR image data based on the separability distance criterion

NASA Astrophysics Data System (ADS)

Li, Yongming; Li, Fan; Wang, Pin; Zhu, Xueru; Liu, Shujun; Qiu, Mingguo; Zhang, Jingna; Zeng, Xiaoping

2016-10-01

Traditional age estimation methods are based on the same idea that uses the real age as the training label. However, these methods ignore that there is a deviation between the real age and the brain age due to accelerated brain aging. This paper considers this deviation and searches for it by maximizing the separability distance value rather than by minimizing the difference between the estimated brain age and the real age. Firstly, set the search range of the deviation as the deviation candidates according to prior knowledge. Secondly, use the support vector regression (SVR) as the age estimation model to minimize the difference between the estimated age and the real age plus deviation rather than the real age itself. Thirdly, design the fitness function based on the separability distance criterion. Fourthly, conduct age estimation on the validation dataset using the trained age estimation model, put the estimated age into the fitness function, and obtain the fitness value of the deviation candidate. Fifthly, repeat the iteration until all the deviation candidates are involved and get the optimal deviation with maximum fitness values. The real age plus the optimal deviation is taken as the brain pathological age. The experimental results showed that the separability was apparently improved. For normal control-Alzheimer’s disease (NC-AD), normal control-mild cognition impairment (NC-MCI), and MCI-AD, the average improvements were 0.178 (35.11%), 0.033 (14.47%), and 0.017 (39.53%), respectively. For NC-MCI-AD, the average improvement was 0.2287 (64.22%). The estimated brain pathological age could be not only more helpful to the classification of AD but also more precisely reflect accelerated brain aging. In conclusion, this paper offers a new method for brain age estimation that can distinguish different states of AD and can better reflect the extent of accelerated aging.

Ethyl 2-(4-meth-oxy-phen-yl)-6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxyl-ate: crystal structure and Hirshfeld analysis.

PubMed

Zukerman-Schpector, Julio; Sugiyama, Fabricia H; Garcia, Ariel L L; Correia, Carlos Roque D; Jotani, Mukesh M; Tiekink, Edward R T

2017-07-01

The title compound, C 14 H 17 NO 4 , features an epoxide-O atom fused to a pyrrolidyl ring, the latter having an envelope conformation with the N atom being the flap. The 4-meth-oxy-phenyl group is orthogonal to [dihedral angle = 85.02 (6)°] and lies to the opposite side of the five-membered ring to the epoxide O atom, while the N-bound ethyl ester group (r.m.s. deviation of the five fitted atoms = 0.0187 Å) is twisted with respect to the ring [dihedral angle = 17.23 (9)°]. The most prominent inter-actions in the crystal are of the type methine-C-H⋯O(carbon-yl) and these lead to the formation of linear supra-molecular chains along the c axis; weak benzene-C-H⋯O(epoxide) and methine-C-H⋯O(meth-oxy) inter-actions connect these into a three-dimensional architecture. The analysis of the Hirshfeld surface confirms the presence of C-H⋯O inter-actions in the crystal, but also the dominance of H⋯H dispersion contacts.

Development and Validation of a Sensitive Method for Trace Nickel Determination by Slotted Quartz Tube Flame Atomic Absorption Spectrometry After Dispersive Liquid-Liquid Microextraction.

PubMed

Yolcu, Şükran Melda; Fırat, Merve; Chormey, Dotse Selali; Büyükpınar, Çağdaş; Turak, Fatma; Bakırdere, Sezgin

2018-05-01

In this study, dispersive liquid-liquid microextraction was systematically optimized for the preconcentration of nickel after forming a complex with diphenylcarbazone. The measurement output of the flame atomic absorption spectrometer was further enhanced by fitting a custom-cut slotted quartz tube to the flame burner head. The extraction method increased the amount of nickel reaching the flame and the slotted quartz tube increased the residence time of nickel atoms in the flame to record higher absorbance. Two methods combined to give about 90 fold enhancement in sensitivity over the conventional flame atomic absorption spectrometry. The optimized method was applicable over a wide linear concentration range, and it gave a detection limit of 2.1 µg L -1 . Low relative standard deviations at the lowest concentration in the linear calibration plot indicated high precision for both extraction process and instrumental measurements. A coal fly ash standard reference material (SRM 1633c) was used to determine the accuracy of the method, and experimented results were compatible with the certified value. Spiked recovery tests were also used to validate the applicability of the method.

Comparative analysis of three-dimensional structures of homodimers of uridine phosphorylase from Salmonella typhimurium in the unligated state and in a complex with potassium ion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lashkov, A. A.; Zhukhlistova, N. E.; Gabdulkhakov, A. G.

2009-03-15

The spatial organization of the homodimer of unligated uridine phosphorylase from Salmonella typhimurium (St UPh) was determined with high accuracy. The structure was refined at 1.80 A resolution to R{sub work} = 16.1% and R{sub free} = 20.0%. The rms deviations for the bond lengths, bond angles, and chiral angles are 0.006 A, 1.042{sup o}, and 0.071{sup o}, respectively. The coordinate error estimated by the Luzzati plot is 0.166 A. The coordinate error based on the maximum likelihood is 0.199 A. A comparative analysis of the spatial organization of the homodimer in two independently refined structures and the structure ofmore » the homodimer St UPh in the complex with a K{sup +} ion was performed. The substrate-binding sites in the homodimers StUPhs in the unligated state were found to act asynchronously. In the presence of a potassium ion, the three-dimensional structures of the subunits in the homodimer are virtually identical, which is apparently of importance for the synchronous action of both substrate-binding sites. The atomic coordinates of the refined structure of the homodimer and structure factors have been deposited in the Protein Data Bank (PDB ID code 3DPS).« less

Distribution and motions of atomic hydrogen in lenticular galaxies. X - The blue S0 galaxy NGC 5102

NASA Technical Reports Server (NTRS)

Van Woerden, H.; Van Driel, W.; Braun, R.; Rots, A. H.

1993-01-01

Results of the mapping of the blue gas-rich S0 galaxy NGC 5102 in the 21-cm H I line with a spatial resolution of 34 x 37 arcsec (delta(alpha) x Delta(delta)) and a velocity resolution of 12 km/s are presented. The H I distribution has a pronounced central depression of 1.9 kpc radius, and most of the H I is concentrated in a 3.6 kpc wide ring with an average radius of 3.7 kpc, assuming a distance of 4 Mpc for NGC 5102. The maximum azimuthally averaged H I surface density in the ring is 1.4 solar mass/sq pc, comparable to that found in other S0 galaxies. The HI velocity field is quite regular, showing no evidence for large-scale deviations from circular rotation, and the H I is found to rotate in the plane of the stellar disk. Both the H I mass/blue luminosity ratio and the radial H I distribution are similar to those in early-type spirals. The H I may be an old disk or it may have been acquired through capture of a gas-rich smaller galaxy. The recent starburst in the nuclear region, which gave the galaxy its blue color, may have been caused by partial radial collapse of the gas disk, or by infall of a gas-rich dwarf galaxy.

Possible interaction between baryons and dark-matter particles revealed by the first stars

NASA Astrophysics Data System (ADS)

Barkana, Rennan

2018-03-01

The cosmic radio-frequency spectrum is expected to show a strong absorption signal corresponding to the 21-centimetre-wavelength transition of atomic hydrogen around redshift 20, which arises from Lyman-α radiation from some of the earliest stars. By observing this 21-centimetre signal—either its sky-averaged spectrum or maps of its fluctuations, obtained using radio interferometers—we can obtain information about cosmic dawn, the era when the first astrophysical sources of light were formed. The recent detection of the global 21-centimetre spectrum reveals a stronger absorption than the maximum predicted by existing models, at a confidence level of 3.8 standard deviations. Here we report that this absorption can be explained by the combination of radiation from the first stars and excess cooling of the cosmic gas induced by its interaction with dark matter. Our analysis indicates that the spatial fluctuations of the 21-centimetre signal at cosmic dawn could be an order of magnitude larger than previously expected and that the dark-matter particle is no heavier than several proton masses, well below the commonly predicted mass of weakly interacting massive particles. Our analysis also confirms that dark matter is highly non-relativistic and at least moderately cold, and primordial velocities predicted by models of warm dark matter are potentially detectable. These results indicate that 21-centimetre cosmology can be used as a dark-matter probe.

Modeling the atomistic growth behavior of gold nanoparticles in solution

NASA Astrophysics Data System (ADS)

Turner, C. Heath; Lei, Yu; Bao, Yuping

2016-04-01

The properties of gold nanoparticles strongly depend on their three-dimensional atomic structure, leading to an increased emphasis on controlling and predicting nanoparticle structural evolution during the synthesis process. In order to provide this atomistic-level insight and establish a link to the experimentally-observed growth behavior, a kinetic Monte Carlo simulation (KMC) approach is developed for capturing Au nanoparticle growth characteristics. The advantage of this approach is that, compared to traditional molecular dynamics simulations, the atomistic nanoparticle structural evolution can be tracked on time scales that approach the actual experiments. This has enabled several different comparisons against experimental benchmarks, and it has helped transition the KMC simulations from a hypothetical toy model into a more experimentally-relevant test-bed. The model is initially parameterized by performing a series of automated comparisons of Au nanoparticle growth curves versus the experimental observations, and then the refined model allows for detailed structural analysis of the nanoparticle growth behavior. Although the Au nanoparticles are roughly spherical, the maximum/minimum dimensions deviate from the average by approximately 12.5%, which is consistent with the corresponding experiments. Also, a surface texture analysis highlights the changes in the surface structure as a function of time. While the nanoparticles show similar surface structures throughout the growth process, there can be some significant differences during the initial growth at different synthesis conditions.

Possible interaction between baryons and dark-matter particles revealed by the first stars.

PubMed

Barkana, Rennan

2018-02-28

The cosmic radio-frequency spectrum is expected to show a strong absorption signal corresponding to the 21-centimetre-wavelength transition of atomic hydrogen around redshift 20, which arises from Lyman-α radiation from some of the earliest stars. By observing this 21-centimetre signal-either its sky-averaged spectrum or maps of its fluctuations, obtained using radio interferometers-we can obtain information about cosmic dawn, the era when the first astrophysical sources of light were formed. The recent detection of the global 21-centimetre spectrum reveals a stronger absorption than the maximum predicted by existing models, at a confidence level of 3.8 standard deviations. Here we report that this absorption can be explained by the combination of radiation from the first stars and excess cooling of the cosmic gas induced by its interaction with dark matter. Our analysis indicates that the spatial fluctuations of the 21-centimetre signal at cosmic dawn could be an order of magnitude larger than previously expected and that the dark-matter particle is no heavier than several proton masses, well below the commonly predicted mass of weakly interacting massive particles. Our analysis also confirms that dark matter is highly non-relativistic and at least moderately cold, and primordial velocities predicted by models of warm dark matter are potentially detectable. These results indicate that 21-centimetre cosmology can be used as a dark-matter probe.

26 CFR 31.3402(h)(4)-1 - Other methods.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 26 Internal Revenue 15 2013-04-01 2013-04-01 false Other methods. 31.3402(h)(4)-1 Section 31.3402... Collection of Income Tax at Source § 31.3402(h)(4)-1 Other methods. (a) Maximum permissible deviations. An employer may use any other method of withholding under which the employer will deduct and withhold upon...

26 CFR 31.3402(h)(4)-1 - Other methods.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 26 Internal Revenue 15 2010-04-01 2010-04-01 false Other methods. 31.3402(h)(4)-1 Section 31.3402... Collection of Income Tax at Source § 31.3402(h)(4)-1 Other methods. (a) Maximum permissible deviations. An employer may use any other method of withholding under which the employer will deduct and withhold upon...

26 CFR 31.3402(h)(4)-1 - Other methods.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 26 Internal Revenue 15 2011-04-01 2011-04-01 false Other methods. 31.3402(h)(4)-1 Section 31.3402... Collection of Income Tax at Source § 31.3402(h)(4)-1 Other methods. (a) Maximum permissible deviations. An employer may use any other method of withholding under which the employer will deduct and withhold upon...

26 CFR 31.3402(h)(4)-1 - Other methods.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 26 Internal Revenue 15 2012-04-01 2012-04-01 false Other methods. 31.3402(h)(4)-1 Section 31.3402... Collection of Income Tax at Source § 31.3402(h)(4)-1 Other methods. (a) Maximum permissible deviations. An employer may use any other method of withholding under which the employer will deduct and withhold upon...

26 CFR 31.3402(h)(4)-1 - Other methods.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 26 Internal Revenue 15 2014-04-01 2014-04-01 false Other methods. 31.3402(h)(4)-1 Section 31.3402... Collection of Income Tax at Source § 31.3402(h)(4)-1 Other methods. (a) Maximum permissible deviations. An employer may use any other method of withholding under which the employer will deduct and withhold upon...

17 CFR 229.512 - (Item 512) Undertakings.

Code of Federal Regulations, 2011 CFR

2011-04-01

... INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY... deviation from the low or high end of the estimated maximum offering range may be reflected in the form of... the registration statement is on Form S-8 (§ 239.16b of this chapter), and the information required to...

17 CFR 229.512 - (Item 512) Undertakings.

Code of Federal Regulations, 2012 CFR

2012-04-01

... INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY... deviation from the low or high end of the estimated maximum offering range may be reflected in the form of... the registration statement is on Form S-8 (§ 239.16b of this chapter), and the information required to...

17 CFR 229.512 - (Item 512) Undertakings.

Code of Federal Regulations, 2014 CFR

2014-04-01

... INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY... deviation from the low or high end of the estimated maximum offering range may be reflected in the form of... the registration statement is on Form S-8 (§ 239.16b of this chapter), and the information required to...

Compton spectra of atoms at high x-ray intensity

NASA Astrophysics Data System (ADS)

Son, Sang-Kil; Geffert, Otfried; Santra, Robin

2017-03-01

Compton scattering is the nonresonant inelastic scattering of an x-ray photon by an electron and has been used to probe the electron momentum distribution in gas-phase and condensed-matter samples. In the low x-ray intensity regime, Compton scattering from atoms dominantly comes from bound electrons in neutral atoms, neglecting contributions from bound electrons in ions and free (ionized) electrons. In contrast, in the high x-ray intensity regime, the sample experiences severe ionization via x-ray multiphoton multiple ionization dynamics. Thus, it becomes necessary to take into account all the contributions to the Compton scattering signal when atoms are exposed to high-intensity x-ray pulses provided by x-ray free-electron lasers (XFELs). In this paper, we investigate the Compton spectra of atoms at high x-ray intensity, using an extension of the integrated x-ray atomic physics toolkit, xatom. As the x-ray fluence increases, there is a significant contribution from ionized electrons to the Compton spectra, which gives rise to strong deviations from the Compton spectra of neutral atoms. The present study provides not only understanding of the fundamental XFEL-matter interaction but also crucial information for single-particle imaging experiments, where Compton scattering is no longer negligible. , which features invited work from the best early-career researchers working within the scope of J. Phys. B. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Sang-Kil Son was selected by the Editorial Board of J. Phys. B as an Emerging Leader.

A survey of interstellar HI from L alpha absorption measurements 2

NASA Technical Reports Server (NTRS)

Bohlin, R. C.; Savage, B. D.; Drake, J. F.

1977-01-01

The Copernicus satellite surveyed the spectral region near L alpha to obtain column densities of interstellar HI toward 100 stars. The distance to 10 stars exceeds 2 kpc and 34 stars lie beyond 1 kpc. Stars with color excess E(B-V) up to 0.5 mag are observed. The value of the mean ratio of total neutral hydrogen to color excess was found to equal 5.8 x 10 to the 21st power atoms per (sq cm x mag). For stars with accurate E(B-V), the deviations from this mean are generally less than a factor of 1.5. A notable exception is the dark cloud star, rho Oph. A reduction in visual reddening efficiency for the grains that are larger than normal in the rho Oph dark cloud probably explains this result. The conversion of atomic hydrogen into molecular form in dense clouds was observed in the gas to E(B-V) correlation plots. The best estimate for the mean total gas density for clouds and the intercloud medium, as a whole, in the solar neighborhood and in the plane of the galaxy is 1.15 atoms per cu. cm; those for the atomic gas and molecular gas alone are 0.86 atoms per cu cm and 0.143 molecules per cu cm respectively. For the intercloud medium, where molecular hydrogen is a negligible fraction of the total gas, atomic gas density was found to equal 0.16 atoms per cu cm with a Gaussian scale height perpendicular to the plane of about 350 pc, as derived from high latitude stars.

Estimating potency for the Emax-model without attaining maximal effects.

PubMed

Schoemaker, R C; van Gerven, J M; Cohen, A F

1998-10-01

The most widely applied model relating drug concentrations to effects is the Emax model. In practice, concentration-effect relationships often deviate from a simple linear relationship but without reaching a clear maximum because a further increase in concentration might be associated with unacceptable or distorting side effects. The parameters for the Emax model can only be estimated with reasonable precision if the curve shows sign of reaching a maximum, otherwise both EC50 and Emax estimates may be extremely imprecise. This paper provides a solution by introducing a new parameter (S0) equal to Emax/EC50 that can be used to characterize potency adequately even if there are no signs of a clear maximum. Simulations are presented to investigate the nature of the new parameter and published examples are used as illustration.

Determination of indium in geological materials by electrothermal-atomization atomic absorption spectrometry with a tungsten-impregnated graphite furance

USGS Publications Warehouse

Zhou, L.; Chao, T.T.; Meier, A.L.

1984-01-01

The sample is fused with lithium metaborate and the melt is dissolved in 15% (v/v) hydrobromic acid. Iron(III) is reduced with ascorbic acid to avoid its coextraction with indium as the bromide into methyl isobutyl ketone. Impregnation of the graphite furnace with sodium tungstate, and the presence of lithium metaborate and ascorbic acid in the reaction medium improve the sensitivity and precision. The limits of determination are 0.025-16 mg kg-1 indium in the sample. For 22 geological reference samples containing more than 0.1 mg kg-1 indium, relative standard deviations ranged from 3.0 to 8.5% (average 5.7%). Recoveries of indium added to various samples ranged from 96.7 to 105.6% (average 100.2%). ?? 1984.

Atomic rate coefficients in a degenerate plasma

NASA Astrophysics Data System (ADS)

Aslanyan, Valentin; Tallents, Greg

2015-11-01

The electrons in a dense, degenerate plasma follow Fermi-Dirac statistics, which deviate significantly in this regime from the usual Maxwell-Boltzmann approach used by many models. We present methods to calculate the atomic rate coefficients for the Fermi-Dirac distribution and present a comparison of the ionization fraction of carbon calculated using both models. We have found that for densities close to solid, although the discrepancy is small for LTE conditions, there is a large divergence from the ionization fraction by using classical rate coefficients in the presence of strong photoionizing radiation. We have found that using these modified rates and the degenerate heat capacity may affect the time evolution of a plasma subject to extreme ultraviolet and x-ray radiation such as produced in free electron laser irradiation of solid targets.

Frequency Measurements of Superradiance from the Strontium Clock Transition

NASA Astrophysics Data System (ADS)

Norcia, Matthew A.; Cline, Julia R. K.; Muniz, Juan A.; Robinson, John M.; Hutson, Ross B.; Goban, Akihisa; Marti, G. Edward; Ye, Jun; Thompson, James K.

2018-04-01

We present the first characterization of the spectral properties of superradiant light emitted from the ultranarrow, 1-mHz-linewidth optical clock transition in an ensemble of cold Sr 87 atoms. Such a light source has been proposed as a next-generation active atomic frequency reference, with the potential to enable high-precision optical frequency references to be used outside laboratory environments. By comparing the frequency of our superradiant source to that of a state-of-the-art cavity-stabilized laser and optical lattice clock, we observe a fractional Allan deviation of 6.7 (1 )×10-16 at 1 s of averaging, establish absolute accuracy at the 2-Hz (4 ×10-15 fractional frequency) level, and demonstrate insensitivity to key environmental perturbations.

1-(Prop-2-yn-yl)indoline-2,3-dione.

PubMed

Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen

2014-03-01

The structure of the title compound, C11H7NO2, is isotypic to that of its homologue, 1-octylindoline-2,3-dione [Qachchachi et al. (2013 ▶). Acta Cryst. E69, o1801]. The indoline ring and the two carbonyl O atoms are approximately coplanar, the largest deviation from the mean plane being 0.021 (1) Å for one of the O atoms. The mean plane through the fused ring system is nearly perpendicular to the propynyl group, as indicated by the N-C-C-C torsion angle of 77.9 (1)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and π-π inter-actions between benzene rings [inter-centroid distance = 3.5630 (10) Å], forming a three-dimensional structure.

Theoretical calculation of heat of formation and heat of combustion for several flammable gases.

PubMed

Kondo, Shigeo; Takahashi, Akifumi; Tokuhashi, Kazuaki

2002-09-02

Heats of formation have been calculated by the Gaussian-2 (G2) and/or G2MP2 method for a number of flammable gases. As a result, it has been found that the calculated heat of formation for compounds containing, such atoms as fluorine and chlorine tends to deviate from the observed values more than calculations for other molecules do. A simple atom additivity correction (AAC) has been found effective to improve the quality of the heat of formation calculation from the G2 and G2MP2 theories for these molecules. The values of heat of formation thus obtained have been used to calculate the heat of combustion and related constants for evaluating the combustion hazard of flammable gases.

Single-crystal diffraction at megabar conditions by synchrotron radiation

NASA Astrophysics Data System (ADS)

Merlini, Marco; Hanfland, Michael

2013-08-01

Crystal structure determination at extreme pressures is currently possible at synchrotron beamlines optimized for such a purpose. We report the description of the experimental setup available at European Synchrotron Radiation Facility ID09 beamline (Grenoble, France) and, with two examples, we illustrate the state-of-the-art experiments currently performed at third-generation synchrotrons. The first example concerns the determination of the equation of state and the structural behavior of low-spin Fe-bearing siderite in the megabar pressure range. Siderite, in fact, undergoes a first-order isosymmetric transition at 45 GPa, and, above this pressure, it features Fe2+ in electronic low-spin configuration. The local configuration of Fe coordination polyhedra, determined by structural refinements, significantly deviates from a regular octahedron. Nevertheless, no further structural transition is detected up to the maximum pressure reached in our experiments, 135 GPa. The analysis of the Fe-O bond length extrapolated to ambient pressure, which indicates that the difference in ionic radii between the high- and the low-spin state of Fe2+ is 0.172 Å, in excellent agreement with the tabulated data by Shannon and Prewitt [Effective ionic radii in oxides and fluorides. Acta Crystallogr. 1969;B25:925-946]. The second example concerns the determination and refinement of the oP8 structure adopted by sodium in the pressure interval 118-125 GPa, using an experimental dataset collected at 118 GPa. The orthorhombic [a=4.7687(15) Å, b=3.0150(6) Å, c=5.2423(7) Å, V=75.4(3) Å3] oP8 structure is topologically related to the MnP structure, with two non-equivalent atoms in the unit cell. Despite the weak scattering factor of Na atoms, the quality of the data also allows meaningful displacement parameters refinements (R1=4.6%, 14 parameters, 190 diffractions, and 105 unique) demonstrating that the current accuracy of diffraction data at extreme pressures can be comparable with ambient condition measurements.

Highly selective micro-sequential injection lab-on-valve (muSI-LOV) method for the determination of ultra-trace concentrations of nickel in saline matrices using detection by electrothermal atomic absorption spectrometry.

PubMed

Long, Xiangbao; Miró, Manuel; Jensen, Rikard; Hansen, Elo Harald

2006-10-01

A highly selective procedure is proposed for the determination of ultra-trace level concentrations of nickel in saline aqueous matrices exploiting a micro-sequential injection Lab-On-Valve (muSI-LOV) sample pretreatment protocol comprising bead injection separation/pre-concentration and detection by electrothermal atomic absorption spectrometry (ETAAS). Based on the dimethylglyoxime (DMG) reaction used for nickel analysis, the sample, as contained in a pH 9.0 buffer, is, after on-line merging with the chelating reagent, transported to a reaction coil attached to one of the external ports of the LOV to assure sufficient reaction time for the formation of Ni(DMG)(2) chelate. The non-ionic coordination compound is then collected in a renewable micro-column packed with a reversed-phase copolymeric sorbent [namely, poly(divinylbenzene-co-N-vinylpyrrolidone)] containing a balanced ratio of hydrophilic and lipophilic monomers. Following elution by a 50-muL methanol plug in an air-segmented modality, the nickel is finally quantified by ETAAS. Under the optimized conditions and for a sample volume of 1.8 mL, a retention efficiency of 70 % and an enrichment factor of 25 were obtained. The proposed methodology showed a high tolerance to the commonly encountered alkaline earth matrix elements in environmental waters, that is, calcium and magnesium, and was successfully applied for the determination of nickel in an NIST standard reference material (NIST 1640-Trace elements in natural water), household tap water of high hardness and local seawater. Satisfying recoveries were achieved for all spiked environmental water samples with maximum deviations of 6 %. The experimental results for the standard reference material were not statistically different to the certified value at a significance level of 0.05.

Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions

PubMed Central

Onufriev, Alexey V.

2013-01-01

We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA) retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance the extent of the charge distribution–the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom), is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å ) is half that of the point multipole expansion up to the octupole order. PMID:23861790

Fluid-driven fracture propagation in heterogeneous media: Probability distributions of fracture trajectories

NASA Astrophysics Data System (ADS)

Santillán, David; Mosquera, Juan-Carlos; Cueto-Felgueroso, Luis

2017-11-01

Hydraulic fracture trajectories in rocks and other materials are highly affected by spatial heterogeneity in their mechanical properties. Understanding the complexity and structure of fluid-driven fractures and their deviation from the predictions of homogenized theories is a practical problem in engineering and geoscience. We conduct a Monte Carlo simulation study to characterize the influence of heterogeneous mechanical properties on the trajectories of hydraulic fractures propagating in elastic media. We generate a large number of random fields of mechanical properties and simulate pressure-driven fracture propagation using a phase-field model. We model the mechanical response of the material as that of an elastic isotropic material with heterogeneous Young modulus and Griffith energy release rate, assuming that fractures propagate in the toughness-dominated regime. Our study shows that the variance and the spatial covariance of the mechanical properties are controlling factors in the tortuousness of the fracture paths. We characterize the deviation of fracture paths from the homogenous case statistically, and conclude that the maximum deviation grows linearly with the distance from the injection point. Additionally, fracture path deviations seem to be normally distributed, suggesting that fracture propagation in the toughness-dominated regime may be described as a random walk.

Analysis of Power Planning Deviation Influence on the Non-fossil Energy Development Goal

NASA Astrophysics Data System (ADS)

Xu, Wei-ting; Li, Ting; Ye, Qiang; Mi, Zhu; Ying, Liu; Tao, Yu-xuan

2017-05-01

Due to the international circumstances changes and domestic economic restructuring, the policies and planning of energy development have been adjusting in recent years, especially in energy power industry. Under these influences, the Chinese energy development goal “non-fossil energy accounts for 15% of the primary energy consumption” which planned to be realized in 2020 becomes uncertain. To ensure the goal can be achieved, a new energy power planning scheme is provided. Based on this planning scheme, the sensitivity analysis method and the maximum deviation method are proposed to quantify the influence of planning deviation on the target percentage. At the same time, the energy replacement is provided to fill the deviation. Research results shows that the main influence factors of target percentage is the hydro and nuclear power develop scale and their output channel construction. If the hydro and nuclear power capacity can’t reach their target scale, wind and solar power capacity can fill the vacancy instead. But if the vacancy of hydropower exceeds 58GW, or vacancy of nuclear power exceeds 27GW, the “15% goal” would be very difficult to achieve. Accelerating the construction of the hydropower output transmission lines helps to guarantee the "15% goal".

Accuracy of computer-guided surgery for dental implant placement in fully edentulous patients: A systematic review

PubMed Central

Marlière, Daniel Amaral Alves; Demétrio, Maurício Silva; Picinini, Leonardo Santos; De Oliveira, Rodrigo Guerra; Chaves Netto, Henrique Duque De Miranda

2018-01-01

Assess clinical studies regarding accuracy between virtual planning of computer-guided surgery and actual outcomes of dental implant placements in total edentulous alveolar ridges. A PubMed search was performed to identify only clinical studies published between 2011 and 2016, searching the following combinations of keywords: “Accuracy AND Computer-Assisted Surgery AND Dental Implants.” Study designs were identified using the terms: Case Reports, Clinical study, Randomized Controlled Trial, Systematic Reviews, Meta-Analysis, humans. Level of agreement between the authors in the study selection process was substantial (k = 0.767), and the study eligibility was considered excellent (k = 0.863). Seven articles were included in this review. They describe the use of bone and muco-supported guides, demonstrating angular deviations cervically and apically ranging from (minimum and maximum means), respectively, 1.85–8.4 (°), 0.17–2.17 (mm), and 0.77–2.86 (mm). Angular deviations obtained most inaccuracy in maxila. For cervical and apical deviations, accuracy was preponderantly lower in maxilla. Despite the similar deviations measurement approaches described, clinical relevance of this study may be useful to warn the surgeon that safety margins in clinical situations. PMID:29657542

Fluid-driven fracture propagation in heterogeneous media: Probability distributions of fracture trajectories.

PubMed

Santillán, David; Mosquera, Juan-Carlos; Cueto-Felgueroso, Luis

2017-11-01

Hydraulic fracture trajectories in rocks and other materials are highly affected by spatial heterogeneity in their mechanical properties. Understanding the complexity and structure of fluid-driven fractures and their deviation from the predictions of homogenized theories is a practical problem in engineering and geoscience. We conduct a Monte Carlo simulation study to characterize the influence of heterogeneous mechanical properties on the trajectories of hydraulic fractures propagating in elastic media. We generate a large number of random fields of mechanical properties and simulate pressure-driven fracture propagation using a phase-field model. We model the mechanical response of the material as that of an elastic isotropic material with heterogeneous Young modulus and Griffith energy release rate, assuming that fractures propagate in the toughness-dominated regime. Our study shows that the variance and the spatial covariance of the mechanical properties are controlling factors in the tortuousness of the fracture paths. We characterize the deviation of fracture paths from the homogenous case statistically, and conclude that the maximum deviation grows linearly with the distance from the injection point. Additionally, fracture path deviations seem to be normally distributed, suggesting that fracture propagation in the toughness-dominated regime may be described as a random walk.

Electric field metrology for SI traceability: Systematic measurement uncertainties in electromagnetically induced transparency in atomic vapor

NASA Astrophysics Data System (ADS)

Holloway, Christopher L.; Simons, Matt T.; Gordon, Joshua A.; Dienstfrey, Andrew; Anderson, David A.; Raithel, Georg

2017-06-01

We investigate the relationship between the Rabi frequency (ΩRF, related to the applied electric field) and Autler-Townes (AT) splitting, when performing atom-based radio-frequency (RF) electric (E) field strength measurements using Rydberg states and electromagnetically induced transparency (EIT) in an atomic vapor. The AT splitting satisfies, under certain conditions, a well-defined linear relationship with the applied RF field amplitude. The EIT/AT-based E-field measurement approach derived from these principles is currently being investigated by several groups around the world as a means to develop a new SI-traceable RF E-field measurement technique. We establish conditions under which the measured AT-splitting is an approximately linear function of the RF electric field. A quantitative description of systematic deviations from the linear relationship is key to exploiting EIT/AT-based atomic-vapor spectroscopy for SI-traceable field measurement. We show that the linear relationship is valid and can be used to determine the E-field strength, with minimal error, as long as the EIT linewidth is small compared to the AT-splitting. We also discuss interesting aspects of the thermal dependence (i.e., hot- versus cold-atom) of this EIT-AT technique. An analysis of the transition from cold- to hot-atom EIT in a Doppler-mismatched cascade system reveals a significant change of the dependence of the EIT linewidth on the optical Rabi frequencies and of the AT-splitting on ΩRF.

Production of fine calcium powders by centrifugal atomization with rotating quench bath

DOE PAGES

Tian, Liang; Ames Lab. and Iowa State Univ., Ames, IA; Anderson, Iver; ...

2016-02-08

Recently, a novel Al/Ca composite was produced by severe plastic deformation of Al powders and Ca granules for possible use as a high-voltage power transmission conductor. Since the strength of such composites is inversely proportional to the Ca filament size, fine Ca powders (less than ~250 μm) are needed to achieve the desired high strength for the powder metallurgy production of an Al-matrix composite reinforced by nano-scale Ca filaments. However, fine Ca powders are not commercially available. Therefore, we have developed a method to produce fine Ca powders via centrifugal atomization to supply Ca powder for prototype development of Al/Camore » composite conductor. A secondary goal of the project was to demonstrate that Ca powder can be safely prepared, stored, and handled and could potentially be scaled for commercial production. Our results showed that centrifugal atomization can yield as much as 83 vol. % Ca powder particles smaller than 250 μm. The mean particle size sometimes matches, sometimes deviates substantially from the predictions of the Champagne & Anger equation likely due to unexpected secondary atomization. The particle size distribution is typical for a ligament-disintegration atomization mode. Scanning electron micrographs showed that the morphology of these Ca powders varied with powder size. Spark testing and auto-ignition tests indicated that the atomized powders were difficult to ignite, providing confidence that this material can be handled safely in air.« less

Contaminant-State Broadening Mechanism in a Driven Dissipative Rydberg System

NASA Astrophysics Data System (ADS)

Porto, J. V.

2017-04-01

The strong interactions in Rydberg atoms make them an ideal system for the study of correlated many-body physics, both in the presence and absence of dissipation. Using such highly excited atomic states requires addressing challenges posed by the dense spectrum of Rydberg levels, the detrimental effects of spontaneous emission, and strong interactions. A full understanding of the scope and limitations of many Rydberg-based proposals requires simultaneously including these effects, which typically cannot be described by a mean-field treatment due to correlations in the quantum coherent and dissipative processes. We study a driven, dissipative system of Rydberg atoms in a 3D optical lattice, and observe substantial deviation from single-particle excitation rates, both on and off resonance. The observed broadened spectra cannot be explained by van der Waals interactions or a mean-field treatment of the system. Based on the magnitude of the broadening and the scaling with density and two-photon Rabi frequency, we attribute these effects to unavoidable blackbody-induced transitions to nearby Rydberg states of opposite parity, which have large, resonant dipole-dipole interactions with the state of interest. Even at low densities of Rydberg atoms, uncontrolled production of atoms in other states significantly modifies the energy levels of the remaining atoms. These off-diagonal exchange interactions result in complex many-body states of the system and have implications for off-resonant Rydberg dressing proposals. This work was partially supported by the ARL-CDQI program.

Mass balance, meteorology, area altitude distribution, glacier-surface altitude, ice motion, terminus position, and runoff at Gulkana Glacier, Alaska, 1996 balance year

USGS Publications Warehouse

March, Rod S.

2003-01-01

The 1996 measured winter snow, maximum winter snow, net, and annual balances in the Gulkana Glacier Basin were evaluated on the basis of meteorological, hydrological, and glaciological data. Averaged over the glacier, the measured winter snow balance was 0.87 meter on April 18, 1996, 1.1 standard deviation below the long-term average; the maximum winter snow balance, 1.06 meters, was reached on May 28, 1996; and the net balance (from August 30, 1995, to August 24, 1996) was -0.53 meter, 0.53 standard deviation below the long-term average. The annual balance (October 1, 1995, to September 30, 1996) was -0.37 meter. Area-averaged balances were reported using both the 1967 and 1993 area altitude distributions (the numbers previously given in this abstract use the 1993 area altitude distribution). Net balance was about 25 percent less negative using the 1993 area altitude distribution than the 1967 distribution. Annual average air temperature was 0.9 degree Celsius warmer than that recorded with the analog sensor used since 1966. Total precipitation catch for the year was 0.78 meter, 0.8 standard deviations below normal. The annual average wind speed was 3.5 meters per second in the first year of measuring wind speed. Annual runoff averaged 1.50 meters over the basin, 1.0 standard deviation below the long-term average. Glacier-surface altitude and ice-motion changes measured at three index sites document seasonal ice-speed and glacier-thickness changes. Both showed a continuation of a slowing and thinning trend present in the 1990s. The glacier terminus and lower ablation area were defined for 1996 with a handheld Global Positioning System survey of 126 locations spread out over about 4 kilometers on the lower glacier margin. From 1949 to 1996, the terminus retreated about 1,650 meters for an average retreat rate of 35 meters per year.

Prediction of hip joint load and translation using musculoskeletal modelling with force-dependent kinematics and experimental validation.

PubMed

Zhang, Xuan; Chen, Zhenxian; Wang, Ling; Yang, Wenjian; Li, Dichen; Jin, Zhongmin

2015-07-01

Musculoskeletal lower limb models are widely used to predict the resultant contact force in the hip joint as a non-invasive alternative to instrumented implants. Previous musculoskeletal models based on rigid body assumptions treated the hip joint as an ideal sphere with only three rotational degrees of freedom. An musculoskeletal model that considered force-dependent kinematics with three additional translational degrees of freedom was developed and validated in this study by comparing it with a previous experimental measurement. A 32-mm femoral head against a polyethylene cup was considered in the musculoskeletal model for calculating the contact forces. The changes in the main modelling parameters were found to have little influence on the hip joint forces (relative deviation of peak value < 10 BW%, mean trial deviation < 20 BW%). The centre of the hip joint translation was more sensitive to the changes in the main modelling parameters, especially muscle recruitment type (relative deviation of peak value < 20%, mean trial deviation < 0.02 mm). The predicted hip contact forces showed consistent profiles, compared with the experimental measurements, except in the lateral-medial direction. The ratio-average analysis, based on the Bland-Altman's plots, showed better limits of agreement in climbing stairs (mean limits of agreement: -2.0 to 6.3 in walking, mean limits of agreement: -0.5 to 3.1 in climbing stairs). Better agreement of the predicted hip contact forces was also found during the stance phase. The force-dependent kinematics approach underestimated the maximum hip contact force by a mean value of 6.68 ± 1.75% BW compared with the experimental measurements. The predicted maximum translations of the hip joint centres were 0.125 ± 0.03 mm in level walking and 0.123 ± 0.005 mm in climbing stairs. © IMechE 2015.

Uncertainty quantification of CO₂ saturation estimated from electrical resistance tomography data at the Cranfield site

DOE PAGES

Yang, Xianjin; Chen, Xiao; Carrigan, Charles R.; ...

2014-06-03

A parametric bootstrap approach is presented for uncertainty quantification (UQ) of CO₂ saturation derived from electrical resistance tomography (ERT) data collected at the Cranfield, Mississippi (USA) carbon sequestration site. There are many sources of uncertainty in ERT-derived CO₂ saturation, but we focus on how the ERT observation errors propagate to the estimated CO₂ saturation in a nonlinear inversion process. Our UQ approach consists of three steps. We first estimated the observational errors from a large number of reciprocal ERT measurements. The second step was to invert the pre-injection baseline data and the resulting resistivity tomograph was used as the priormore » information for nonlinear inversion of time-lapse data. We assigned a 3% random noise to the baseline model. Finally, we used a parametric bootstrap method to obtain bootstrap CO₂ saturation samples by deterministically solving a nonlinear inverse problem many times with resampled data and resampled baseline models. Then the mean and standard deviation of CO₂ saturation were calculated from the bootstrap samples. We found that the maximum standard deviation of CO₂ saturation was around 6% with a corresponding maximum saturation of 30% for a data set collected 100 days after injection began. There was no apparent spatial correlation between the mean and standard deviation of CO₂ saturation but the standard deviation values increased with time as the saturation increased. The uncertainty in CO₂ saturation also depends on the ERT reciprocal error threshold used to identify and remove noisy data and inversion constraints such as temporal roughness. Five hundred realizations requiring 3.5 h on a single 12-core node were needed for the nonlinear Monte Carlo inversion to arrive at stationary variances while the Markov Chain Monte Carlo (MCMC) stochastic inverse approach may expend days for a global search. This indicates that UQ of 2D or 3D ERT inverse problems can be performed on a laptop or desktop PC.« less

SU-E-T-554: Comparison of Electron Disequilibrium Factor in External Photon Beams for Different Models of Linear Accelerators

DOE Office of Scientific and Technical Information (OSTI.GOV)

LIU, B; Zhu, T

Purpose: The dose in the buildup region of a photon beam is usually determined by the transport of the primary secondary electrons and the contaminating electrons from accelerator head. This can be quantified by the electron disequilibrium factor, E, defined as the ratio between total dose and equilibrium dose (proportional to total kerma), E = 1 in regions beyond buildup region. Ecan be different among accelerators of different models and/or manufactures of the same machine. This study compares E in photon beams from different machine models/ Methods: Photon beam data such as fractional depth dose curve (FDD) and phantom scattermore » factors as a function of field size and phantom depth were measured for different Linac machines. E was extrapolated from these fractional depth dose data while taking into account inverse-square law. The ranges of secondary electron were chosen as 3 and 6 cm for 6 and 15 MV photon beams, respectively. The field sizes range from 2x2 to 40x40 cm{sup 2}. Results: The comparison indicates the standard deviations of electron contamination among different machines are about 2.4 - 3.3% at 5 mm depth for 6 MV and 1.2 - 3.9% at 1 cm depth for 15 MV for the same field size. The corresponding maximum deviations are 3.0 - 4.6% and 2 - 4% for 6 and 15 MV, respectively. Both standard and maximum deviations are independent of field sizes in the buildup region for 6 MV photons, and slightly decreasing with increasing field size at depths up to 1 cm for 15 MV photons. Conclusion: The deviations of electron disequilibrium factor for all studied Linacs are less than 3% beyond the depth of 0.5 cm for the photon beams for the full range of field sizes (2-40 cm) so long as they are from the same manufacturer.« less

ROBUST: an interactive FORTRAN-77 package for exploratory data analysis using parametric, ROBUST and nonparametric location and scale estimates, data transformations, normality tests, and outlier assessment

NASA Astrophysics Data System (ADS)

Rock, N. M. S.

ROBUST calculates 53 statistics, plus significance levels for 6 hypothesis tests, on each of up to 52 variables. These together allow the following properties of the data distribution for each variable to be examined in detail: (1) Location. Three means (arithmetic, geometric, harmonic) are calculated, together with the midrange and 19 high-performance robust L-, M-, and W-estimates of location (combined, adaptive, trimmed estimates, etc.) (2) Scale. The standard deviation is calculated along with the H-spread/2 (≈ semi-interquartile range), the mean and median absolute deviations from both mean and median, and a biweight scale estimator. The 23 location and 6 scale estimators programmed cover all possible degrees of robustness. (3) Normality: Distributions are tested against the null hypothesis that they are normal, using the 3rd (√ h1) and 4th ( b 2) moments, Geary's ratio (mean deviation/standard deviation), Filliben's probability plot correlation coefficient, and a more robust test based on the biweight scale estimator. These statistics collectively are sensitive to most usual departures from normality. (4) Presence of outliers. The maximum and minimum values are assessed individually or jointly using Grubbs' maximum Studentized residuals, Harvey's and Dixon's criteria, and the Studentized range. For a single input variable, outliers can be either winsorized or eliminated and all estimates recalculated iteratively as desired. The following data-transformations also can be applied: linear, log 10, generalized Box Cox power (including log, reciprocal, and square root), exponentiation, and standardization. For more than one variable, all results are tabulated in a single run of ROBUST. Further options are incorporated to assess ratios (of two variables) as well as discrete variables, and be concerned with missing data. Cumulative S-plots (for assessing normality graphically) also can be generated. The mutual consistency or inconsistency of all these measures helps to detect errors in data as well as to assess data-distributions themselves.

A model Ni-Al-Mo superalloy studied by ultraviolet pulsed-laser-assisted local-electrode atom-probe tomography.

PubMed

Tu, Yiyou; Plotnikov, Elizaveta Y; Seidman, David N

2015-04-01

This study investigates the effects of the charge-state ratio of evaporated ions on the accuracy of local-electrode atom-probe (LEAP) tomographic compositional and structural analyses, which employs a picosecond ultraviolet pulsed laser. Experimental results demonstrate that the charge-state ratio is a better indicator of the best atom-probe tomography (APT) experimental conditions compared with laser pulse energy. The thermal tails in the mass spectra decrease significantly, and the mass resolving power (m/Δm) increases by 87.5 and 185.7% at full-width half-maximum and full-width tenth-maximum, respectively, as the laser pulse energy is increased from 5 to 30 pJ/pulse. The measured composition of this alloy depends on the charge-state ratio of the evaporated ions, and the most accurate composition is obtained when Ni2+/Ni+ is in the range of 0.3-20. The γ(f.c.c.)/γ'(L12) interface is quantitatively more diffuse when determined from the measured concentration profiles for higher laser pulse energies. Conclusions of the APT compositional and structural analyses utilizing the same suitable charge-state ratio are more comparable than those collected with the same laser pulse energy.

Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs)

NASA Astrophysics Data System (ADS)

Sato, Nobuya; Akashi, Ryosuke; Tsuneyuki, Shinji

2017-07-01

A series of unsynthesized perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs) are investigated by the density functional calculations. These oxyhydrides are stable in the sense of the formation energies for some possible synthesis reactions. They are crystallized into quite similar crystal structures with the long c-axis, and the corner-sharing TiO4H2 octahedra of the ideal perovskite-type structure are deformed into the 5-fold coordinated titanium atoms with the OH plane and the apical oxygen atoms. All of these oxyhydrides exhibit two-dimensional electronic states at the valence band maximum characterized by the in-plane oxygen 2p and the hydrogen 1s orbitals. While the c-axis becomes short as the ionic radius of the A atom becomes small and the two-dimensional characteristics are weakened, the electronic state at the valence band maximum is still characterized as the O-H in-plane state. Additionally, the Born effective charge tensors, spontaneous electric polarizations, dielectric tensors, and piezoelectric tensors are evaluated. It is found that the spontaneous electric polarizations of these oxyhydrides are much larger than that of tetragonal BaTiO3.

Long-wave model for strongly anisotropic growth of a crystal step.

PubMed

Khenner, Mikhail

2013-08-01

A continuum model for the dynamics of a single step with the strongly anisotropic line energy is formulated and analyzed. The step grows by attachment of adatoms from the lower terrace, onto which atoms adsorb from a vapor phase or from a molecular beam, and the desorption is nonnegligible (the "one-sided" model). Via a multiscale expansion, we derived a long-wave, strongly nonlinear, and strongly anisotropic evolution PDE for the step profile. Written in terms of the step slope, the PDE can be represented in a form similar to a convective Cahn-Hilliard equation. We performed the linear stability analysis and computed the nonlinear dynamics. Linear stability depends on whether the stiffness is minimum or maximum in the direction of the step growth. It also depends nontrivially on the combination of the anisotropy strength parameter and the atomic flux from the terrace to the step. Computations show formation and coarsening of a hill-and-valley structure superimposed onto a long-wavelength profile, which independently coarsens. Coarsening laws for the hill-and-valley structure are computed for two principal orientations of a maximum step stiffness, the increasing anisotropy strength, and the varying atomic flux.

Development of Thin Films as Potential Structural Cathodes to Enable Multifunctional Energy-Storage Structural Composite Batteries for the U.S. Army’s Future Force

DTIC Science & Technology

2011-09-01

glancing angle X - ray diffraction (GAXRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), and electrochemical...Emission SEM FWHM full width at half maximum GAXRD glancing angle X - ray diffraction H3COCH2CH2OH 2-methoxyethanol LiMn2O4 lithium manganese oxide...were characterized by scanning electron microscopy (SEM), X - ray diffraction (XRD), and atomic force microscopy (AFM). In addition,

[Semi-analysis algorithm to retrieve pigment concentrations in the red tide area of the East China Sea].

PubMed

Qiu, Zhong-Feng; Xi, Hong-Yan; He, Yi-Jun; Chen, Jay-Chung; Jian, Wei-Jun

2006-08-01

For the purpose of detecting and forecasting research of red tides to reduce the loss, a semi-analytic algorithm to retrieve chlorophyll-a concentrations was established in the area where red tides often brought out, according to the data collected during the red tides cruise in the East China Sea in April 2002. In the algorithm, empirical equations were made based on the coefficients from the in-situ data, including the optical properties of the research area. The in-situ data were used to validate the algorithm. The discrepancy of chlorophyll-a absorption coefficients and concentrations are mainly located in the region of 30%. The root mean deviation of the chlorophyll-a concentrations between the observed and the calculated is 0.24, the maximum relative deviation 40.93%, the mean relative deviation 18.83% and the correlation coefficient 0.83. The results show that the precision of the algorithm is high and the algorithm is fit for the research area.

Objective Motion Cueing Criteria Investigation Based on Three Flight Tasks

NASA Technical Reports Server (NTRS)

Zaal, Petrus M. T.; Schroeder, Jeffery A.; Chung, William W.

2015-01-01

This paper intends to help establish fidelity criteria to accompany the simulator motion system diagnostic test specified by the International Civil Aviation Organization. Twelve air- line transport pilots flew three tasks in the NASA Vertical Motion Simulator under four different motion conditions. The experiment used three different hexapod motion configurations, each with a different tradeoff between motion filter gain and break frequency, and one large motion configuration that utilized as much of the simulator's motion space as possible. The motion condition significantly affected: 1) pilot motion fidelity ratings, and sink rate and lateral deviation at touchdown for the approach and landing task, 2) pilot motion fidelity ratings, roll deviations, maximum pitch rate, and number of stick shaker activations in the stall task, and 3) heading deviation after an engine failure in the takeoff task. Significant differences in pilot-vehicle performance were used to define initial objective motion cueing criteria boundaries. These initial fidelity boundaries show promise but need refinement.

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering.

PubMed

Wall, Michael E

2018-03-01

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structure to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wall, Michael E.

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

DOE PAGES

Wall, Michael E.

2018-01-25

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

A note on Kirchhoff index

NASA Astrophysics Data System (ADS)

Zhou, Bo; Trinajstić, Nenad

2008-03-01

We report lower bounds for the Kirchhoff index of a connected (molecular) graph in terms of its structural parameters such as the number of vertices (atoms), the number of edges (bonds), maximum vertex degree (valency), connectivity and chromatic number.

Evidence for the Role of Proton Shell Closure in Quasifission Reactions from X-Ray Fluorescence of Mass-Identified Fragments

NASA Astrophysics Data System (ADS)

Morjean, M.; Hinde, D. J.; Simenel, C.; Jeung, D. Y.; Airiau, M.; Cook, K. J.; Dasgupta, M.; Drouart, A.; Jacquet, D.; Kalkal, S.; Palshetkar, C. S.; Prasad, E.; Rafferty, D.; Simpson, E. C.; Tassan-Got, L.; Vo-Phuoc, K.; Williams, E.

2017-12-01

The atomic numbers and the masses of fragments formed in quasifission reactions are simultaneously measured at scission in 48Ti + 238U reactions at a laboratory energy of 286 MeV. The atomic numbers are determined from measured characteristic fluorescence x rays, whereas the masses are obtained from the emission angles and times of flight of the two emerging fragments. For the first time, thanks to this full identification of the quasifission fragments on a broad angular range, the important role of the proton shell closure at Z =82 is evidenced by the associated maximum production yield, a maximum predicted by time-dependent Hartree-Fock calculations. This new experimental approach gives now access to precise studies of the time dependence of the N /Z (neutron over proton ratios of the fragments) evolution in quasifission reactions.

Optimization of a Nucleic Acids united-RESidue 2-Point model (NARES-2P) with a maximum-likelihood approach

NASA Astrophysics Data System (ADS)

He, Yi; Liwo, Adam; Scheraga, Harold A.

2015-12-01

Coarse-grained models are useful tools to investigate the structural and thermodynamic properties of biomolecules. They are obtained by merging several atoms into one interaction site. Such simplified models try to capture as much as possible information of the original biomolecular system in all-atom representation but the resulting parameters of these coarse-grained force fields still need further optimization. In this paper, a force field optimization method, which is based on maximum-likelihood fitting of the simulated to the experimental conformational ensembles and least-squares fitting of the simulated to the experimental heat-capacity curves, is applied to optimize the Nucleic Acid united-RESidue 2-point (NARES-2P) model for coarse-grained simulations of nucleic acids recently developed in our laboratory. The optimized NARES-2P force field reproduces the structural and thermodynamic data of small DNA molecules much better than the original force field.

Hydrogen molecules and hydrogen-related defects in crystalline silicon

NASA Astrophysics Data System (ADS)

Fukata, N.; Sasaki, S.; Murakami, K.; Ishioka, K.; Nakamura, K. G.; Kitajima, M.; Fujimura, S.; Kikuchi, J.; Haneda, H.

1997-09-01

We have found that hydrogen exists in molecular form in crystalline silicon treated with hydrogen atoms in the downstream of a hydrogen plasma. The vibrational Raman line of hydrogen molecules is observed at 4158 cm-1 for silicon samples hydrogenated between 180 and 500 °C. The assignment of the Raman line is confirmed by its isotope shift to 2990 cm-1 for silicon treated with deuterium atoms. The Raman intensity has a maximum for hydrogenation at 400 °C. The vibrational Raman line of the hydrogen molecules is broad and asymmetric. It consists of at least two components, possibly arising from hydrogen molecules in different occupation sites in crystalline silicon. The rotational Raman line of hydrogen molecules is observed at 590 cm-1. The Raman band of Si-H stretching is observed for hydrogenation temperatures between 100 and 500 °C and the intensity has a maximum for hydrogenation at 250 °C.

Testing of uranium nitride fuel in T-111 cladding at 1200 K cladding temperature

NASA Technical Reports Server (NTRS)

Rohal, R. G.; Tambling, T. N.; Smith, R. L.

1973-01-01

Two groups of six fuel pins each were assembled, encapsulated, and irradiated in the Plum Brook Reactor. The fuel pins employed uranium mononitride (UN) in a tantalum alloy clad. The first group of fuel pins was irradiated for 1500 hours to a maximum burnup of 0.7-atom-percent uranium. The second group of fuel pins was irradiated for about 3000 hours to a maximum burnup of 1.0-atom-percent uranium. The average clad surface temperature during irradiation of both groups of fuel pins was approximately 1200 K. The postirradiation examination revealed the following: no clad failures or fuel swelling occurred; less than 1 percent of the fission gases escaped from the fuel; and the clad of the first group of fuel pins experienced clad embrittlement whereas the second group, which had modified assembly and fabrication procedures to minimize contamination, had a ductile clad after irradiation.

Automating linear accelerator quality assurance.

PubMed

Eckhause, Tobias; Al-Hallaq, Hania; Ritter, Timothy; DeMarco, John; Farrey, Karl; Pawlicki, Todd; Kim, Gwe-Ya; Popple, Richard; Sharma, Vijeshwar; Perez, Mario; Park, SungYong; Booth, Jeremy T; Thorwarth, Ryan; Moran, Jean M

2015-10-01

The purpose of this study was 2-fold. One purpose was to develop an automated, streamlined quality assurance (QA) program for use by multiple centers. The second purpose was to evaluate machine performance over time for multiple centers using linear accelerator (Linac) log files and electronic portal images. The authors sought to evaluate variations in Linac performance to establish as a reference for other centers. The authors developed analytical software tools for a QA program using both log files and electronic portal imaging device (EPID) measurements. The first tool is a general analysis tool which can read and visually represent data in the log file. This tool, which can be used to automatically analyze patient treatment or QA log files, examines the files for Linac deviations which exceed thresholds. The second set of tools consists of a test suite of QA fields, a standard phantom, and software to collect information from the log files on deviations from the expected values. The test suite was designed to focus on the mechanical tests of the Linac to include jaw, MLC, and collimator positions during static, IMRT, and volumetric modulated arc therapy delivery. A consortium of eight institutions delivered the test suite at monthly or weekly intervals on each Linac using a standard phantom. The behavior of various components was analyzed for eight TrueBeam Linacs. For the EPID and trajectory log file analysis, all observed deviations which exceeded established thresholds for Linac behavior resulted in a beam hold off. In the absence of an interlock-triggering event, the maximum observed log file deviations between the expected and actual component positions (such as MLC leaves) varied from less than 1% to 26% of published tolerance thresholds. The maximum and standard deviations of the variations due to gantry sag, collimator angle, jaw position, and MLC positions are presented. Gantry sag among Linacs was 0.336 ± 0.072 mm. The standard deviation in MLC position, as determined by EPID measurements, across the consortium was 0.33 mm for IMRT fields. With respect to the log files, the deviations between expected and actual positions for parameters were small (<0.12 mm) for all Linacs. Considering both log files and EPID measurements, all parameters were well within published tolerance values. Variations in collimator angle, MLC position, and gantry sag were also evaluated for all Linacs. The performance of the TrueBeam Linac model was shown to be consistent based on automated analysis of trajectory log files and EPID images acquired during delivery of a standardized test suite. The results can be compared directly to tolerance thresholds. In addition, sharing of results from standard tests across institutions can facilitate the identification of QA process and Linac changes. These reference values are presented along with the standard deviation for common tests so that the test suite can be used by other centers to evaluate their Linac performance against those in this consortium.

Description of atomic burials in compact globular proteins by Fermi-Dirac probability distributions.

PubMed

Gomes, Antonio L C; de Rezende, Júlia R; Pereira de Araújo, Antônio F; Shakhnovich, Eugene I

2007-02-01

We perform a statistical analysis of atomic distributions as a function of the distance R from the molecular geometrical center in a nonredundant set of compact globular proteins. The number of atoms increases quadratically for small R, indicating a constant average density inside the core, reaches a maximum at a size-dependent distance R(max), and falls rapidly for larger R. The empirical curves turn out to be consistent with the volume increase of spherical concentric solid shells and a Fermi-Dirac distribution in which the distance R plays the role of an effective atomic energy epsilon(R) = R. The effective chemical potential mu governing the distribution increases with the number of residues, reflecting the size of the protein globule, while the temperature parameter beta decreases. Interestingly, betamu is not as strongly dependent on protein size and appears to be tuned to maintain approximately half of the atoms in the high density interior and the other half in the exterior region of rapidly decreasing density. A normalized size-independent distribution was obtained for the atomic probability as a function of the reduced distance, r = R/R(g), where R(g) is the radius of gyration. The global normalized Fermi distribution, F(r), can be reasonably decomposed in Fermi-like subdistributions for different atomic types tau, F(tau)(r), with Sigma(tau)F(tau)(r) = F(r), which depend on two additional parameters mu(tau) and h(tau). The chemical potential mu(tau) affects a scaling prefactor and depends on the overall frequency of the corresponding atomic type, while the maximum position of the subdistribution is determined by h(tau), which appears in a type-dependent atomic effective energy, epsilon(tau)(r) = h(tau)r, and is strongly correlated to available hydrophobicity scales. Better adjustments are obtained when the effective energy is not assumed to be necessarily linear, or epsilon(tau)*(r) = h(tau)*r(alpha,), in which case a correlation with hydrophobicity scales is found for the product alpha(tau)h(tau)*. These results indicate that compact globular proteins are consistent with a thermodynamic system governed by hydrophobic-like energy functions, with reduced distances from the geometrical center, reflecting atomic burials, and provide a conceptual framework for the eventual prediction from sequence of a few parameters from which whole atomic probability distributions and potentials of mean force can be reconstructed. Copyright 2006 Wiley-Liss, Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Liang; Ames Lab. and Iowa State Univ., Ames, IA; Anderson, Iver

Recently, a novel Al/Ca composite was produced by severe plastic deformation of Al powders and Ca granules for possible use as a high-voltage power transmission conductor. Since the strength of such composites is inversely proportional to the Ca filament size, fine Ca powders (less than ~250 μm) are needed to achieve the desired high strength for the powder metallurgy production of an Al-matrix composite reinforced by nano-scale Ca filaments. However, fine Ca powders are not commercially available. Therefore, we have developed a method to produce fine Ca powders via centrifugal atomization to supply Ca powder for prototype development of Al/Camore » composite conductor. A secondary goal of the project was to demonstrate that Ca powder can be safely prepared, stored, and handled and could potentially be scaled for commercial production. Our results showed that centrifugal atomization can yield as much as 83 vol. % Ca powder particles smaller than 250 μm. The mean particle size sometimes matches, sometimes deviates substantially from the predictions of the Champagne & Anger equation likely due to unexpected secondary atomization. The particle size distribution is typical for a ligament-disintegration atomization mode. Scanning electron micrographs showed that the morphology of these Ca powders varied with powder size. Spark testing and auto-ignition tests indicated that the atomized powders were difficult to ignite, providing confidence that this material can be handled safely in air.« less

Multiscaling behavior of atomic-scale friction

NASA Astrophysics Data System (ADS)

Jannesar, M.; Jamali, T.; Sadeghi, A.; Movahed, S. M. S.; Fesler, G.; Meyer, E.; Khoshnevisan, B.; Jafari, G. R.

2017-06-01

The scaling behavior of friction between rough surfaces is a well-known phenomenon. It might be asked whether such a scaling feature also exists for friction at an atomic scale despite the absence of roughness on atomically flat surfaces. Indeed, other types of fluctuations, e.g., thermal and instrumental fluctuations, become appreciable at this length scale and can lead to scaling behavior of the measured atomic-scale friction. We investigate this using the lateral force exerted on the tip of an atomic force microscope (AFM) when the tip is dragged over the clean NaCl (001) surface in ultra-high vacuum at room temperature. Here the focus is on the fluctuations of the lateral force profile rather than its saw-tooth trend; we first eliminate the trend using the singular value decomposition technique and then explore the scaling behavior of the detrended data, which contains only fluctuations, using the multifractal detrended fluctuation analysis. The results demonstrate a scaling behavior for the friction data ranging from 0.2 to 2 nm with the Hurst exponent H =0.61 ±0.02 at a 1 σ confidence interval. Moreover, the dependence of the generalized Hurst exponent, h (q ) , on the index variable q confirms the multifractal or multiscaling behavior of the nanofriction data. These results prove that fluctuation of nanofriction empirical data has a multifractal behavior which deviates from white noise.

Development of a laser ablation-hollow cathode glow discharge emission source and the application to the analysis of steel samples.

PubMed

Naeem, Tariq M; Matsuta, Hideyuki; Wagatsuma, Kazuaki

2004-12-01

A novel atomic emission spectrometry comprising laser ablation as a sampling source and hollow cathode plasma for the excitation of ablated sample atoms is proposed. In this arrangement, a conventional Grimm-type discharge lamp is employed, but the polarity of the power supply is reversed so that the cylindrical hollow tube acts as a cathode and the glow discharge plasma is produced within this tube. A laser is irradiated to introduce sample atoms into the discharge plasma. Ablated atoms are excited by collisions with electrons and gas species, and emit characteristic radiation upon de-excitation. The experiments were conducted only in an atmosphere of helium gas so as to avoid a rapid erosion of the cathode hollow tube. Phase-sensitive detection with a lock-in amplifier was utilized to reject the continuous background emission of the plasma gas and emissions of sputtered atoms from the tube material. The unique feature of this technique is that the sampling and excitation processes can be controlled independently. The proposed technique was employed for the determination of Cr, Mn, and Ni in low-alloyed steel samples. The obtained concentrations are in good agreement with the reported values. The relative standard deviation (RSD), a measure of the analytical precision, was estimated to be 2-9% for Cr, 3-4% for Mn, and 4-11% for Ni determination.

Simple-to-Complex Transformation in Liquid Rubidium.

PubMed

Gorelli, Federico A; De Panfilis, Simone; Bryk, Taras; Ulivi, Lorenzo; Garbarino, Gaston; Parisiades, Paraskevas; Santoro, Mario

2018-05-18

We investigated the atomic structure of liquid Rb along an isothermal path at 573 K, up to 23 GPa, by X-ray diffraction measurements. By raising the pressure, we observed a liquid-liquid transformation from a simple metallic liquid to a complex one. The transition occurs at 7.5 ± 1 GPa which is slightly above the first maximum of the T-P melting line. This transformation is traced back to the density-induced hybridization of highest electronic orbitals leading to the accumulation of valence electrons between Rb atoms and to the formation of interstitial atomic shells, a behavior that Rb shares with Cs and is likely to be common to all alkali metals.

Measurements of the effective atomic numbers of minerals using bremsstrahlung produced by low-energy electrons

NASA Astrophysics Data System (ADS)

Czarnecki, S.; Williams, S.

2017-12-01

The accuracy of a method for measuring the effective atomic numbers of minerals using bremsstrahlung intensities has been investigated. The method is independent of detector-efficiency and maximum accelerating voltage. In order to test the method, experiments were performed which involved low-energy electrons incident on thick malachite, pyrite, and galena targets. The resultant thick-target bremsstrahlung was compared to bremsstrahlung produced using a standard target, and experimental effective atomic numbers were calculated using data from a previous study (in which the Z-dependence of thick-target bremsstrahlung was studied). Comparisons of the results to theoretical values suggest that the method has potential for implementation in energy-dispersive X-ray spectroscopy systems.

Band structures of TiO2 doped with N, C and B*

PubMed Central

Xu, Tian-Hua; Song, Chen-Lu; Liu, Yong; Han, Gao-Rong

2006-01-01

This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of impurity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of impurity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing. PMID:16532532

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Zehua, E-mail: zehuatian@126.com; Wang, Jieci; Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University, Changsha, Hunan 410081

We show how the use of entanglement can enhance the precision of the detection of the Unruh effect with an accelerated probe. We use a two-level atom interacting relativistically with a quantum field as the probe, and treat it as an open quantum system to derive the master equation governing its evolution. By means of quantum state discrimination, we detect the accelerated motion of the atom by examining its time evolving state. It turns out that the optimal strategy for the detection of the Unruh effect, to which the accelerated atom is sensitive, involves letting the atom-thermometer equilibrate with themore » thermal bath. However, introducing initial entanglement between the detector and an external degree of freedom leads to an enhancement of the sensitivity of the detector. Also, the maximum precision is attained within finite time, before equilibration takes place.« less

X-ray diffraction analysis of LiCu2O2 crystals with additives of silver atoms

NASA Astrophysics Data System (ADS)

Sirotinkin, V. P.; Bush, A. A.; Kamentsev, K. E.; Dau, H. S.; Yakovlev, K. A.; Tishchenko, E. A.

2015-09-01

Silver-containing LiCu2O2 crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1- x)CuO · 20 x AgNO3 · 20Li2CO3 (0 ≤ х ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu2O2 structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter с of the LiCu2O2 rhombic unit cell, a slight increase in parameter а, and a slight decrease in parameter b.

Diffraction peak profiles of surface relaxed spherical nanocrystals

NASA Astrophysics Data System (ADS)

Perez-Demydenko, C.; Scardi, P.

2017-09-01

A model is proposed for surface relaxation of spherical nanocrystals. Besides reproducing the primary effect of changing the average unit cell parameter, the model accounts for the inhomogeneous atomic displacement caused by surface relaxation and its effect on the diffraction line profiles. Based on three parameters with clear physical meanings - extension of the sub-coordination effect, maximum radial displacement due to sub-coordination, and effective hydrostatic pressure - the model also considers elastic anisotropy and provides parametric expressions of the diffraction line profiles directly applicable in data analysis. The model was tested on spherical nanocrystals of several fcc metals, matching atomic positions with those provided by Molecular Dynamics (MD) simulations based on embedded atom potentials. Agreement was also verified between powder diffraction patterns generated by the Debye scattering equation, using atomic positions from MD and the proposed model.

Dynamics of entropic uncertainty for atoms immersed in thermal fluctuating massless scalar field

NASA Astrophysics Data System (ADS)

Huang, Zhiming

2018-04-01

In this article, the dynamics of quantum memory-assisted entropic uncertainty relation for two atoms immersed in a thermal bath of fluctuating massless scalar field is investigated. The master equation that governs the system evolution process is derived. It is found that the mixedness is closely associated with entropic uncertainty. For equilibrium state, the tightness of uncertainty vanishes. For the initial maximum entangled state, the tightness of uncertainty undergoes a slight increase and then declines to zero with evolution time. It is found that temperature can increase the uncertainty, but two-atom separation does not always increase the uncertainty. The uncertainty evolves to different relatively stable values for different temperatures and converges to a fixed value for different two-atom distances with evolution time. Furthermore, weak measurement reversal is employed to control the entropic uncertainty.

Point defect weakened thermal contraction in monolayer graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zha, Xian-Hu; Department of Physics, University of Science and Technology of China, Hefei; USTC-CityU Joint Advanced Research Centre, Suzhou 215123

We investigate the thermal expansion behaviors of monolayer graphene and three configurations of graphene with point defects, namely the replacement of one carbon atom with a boron or nitrogen atom, or of two neighboring carbon atoms by boron-nitrogen atoms, based on calculations using first-principles density functional theory. It is found that the thermal contraction of monolayer graphene is significantly decreased by point defects. Moreover, the corresponding temperature for negative linear thermal expansion coefficient with the maximum absolute value is reduced. The cause is determined to be point defects that enhance the mechanical strength of graphene and then reduce the amplitudemore » and phonon frequency of the out-of-plane acoustic vibration mode. Such defect weakening of graphene thermal contraction will be useful in nanotechnology to diminish the mismatching or strain between the graphene and its substrate.« less

Doping Scheme in Atomic Chain Electronics

NASA Technical Reports Server (NTRS)

Toshishige, Yamada

1997-01-01

Due to the dramatic reduction in MOS size, there appear many unwanted effects. In these small devices, the number of dopant atoms in the channel is not macroscopic and electrons may suffer significantly different scattering from device to device since the spatial distribution of dopant atoms is no longer regarded as continuous. This prohibits integration, while it is impossible to control such dopant positions within atomic scale. A fundamental solution is to create electronics with simple but atomically precise structures, which could be fabricated with recent atom manipulation technology. All the constituent atoms are placed as planned, and then the device characteristics are deviation-free, which is mandatory for integration. Atomic chain electronics belongs to this category. Foreign atom chains or arrays form devices, and they are placed on the atomically flat substrate surface. We can design the band structure and the resultant Fermi energy of these structures by manipulating the lattice constant. Using the tight-binding theory with universal parameters, it has been predicted that isolated Si chains and arrays are metallic, Mg chains are insulating, and Mg arrays have metallic and insulating phases [1]. The transport properties along a metallic chain have been studied, emphasizing the role of the contact to electrodes [2]. For electronic applications, it is essential to establish a method to dope a semiconducting chain, which is to control the Fermi energy position without altering the original band structure. If we replace some of the chain atoms with dopant atoms randomly, the electrons will see random potential along die chain and will be localized strongly in space (Anderson localization). However, if we replace periodically, although the electrons can spread over the chain, there will generally appear new bands and band gaps reflecting the new periodicity of dopant atoms. This will change the original band structure significantly. In order to overcome this dilemma, we may place a dopant atom beside the chain at every N lattice periods (N > 1). Because of the periodic arrangement of pant atoms, we can avoid the unwanted Anderson localization. Moreover, since the dopant atoms do not constitute the chain, the overlap interaction between them is minimized, and the band structure modification can be made smallest. Some tight-binding results will be discussed to demonstrate the present idea.

ESTIMATION OF EFFECTIVE SHEAR STRESS WORKING ON FLAT SHEET MEMBRANE USING FLUIDIZED MEDIA IN MBRs

NASA Astrophysics Data System (ADS)

Zaw, Hlwan Moe; Li, Tairi; Nagaoka, Hiroshi; Mishima, Iori

This study was aimed at estimating effective shear stress working on flat sheet membrane by the addition of fluidized media in MBRs. In both of laboratory-scale aeration tanks with and without fluidized media, shear stress variations on membrane surface and water phase velocity variations were measured and MBR operation was conducted. For the evaluation of the effective shear stress working on membrane surface to mitigate membrane surface, simulation of trans-membrane pressure increase was conducted. It was shown that the time-averaged absolute value of shear stress was smaller in the reactor with fluidized media than without fluidized media. However, due to strong turbulence in the reactor with fluidized media caused by interaction between water-phase and media and also due to the direct interaction between membrane surface and fluidized media, standard deviation of shear stress on membrane surface was larger in the reactor with fluidized media than without media. Histograms of shear stress variation data were fitted well to normal distribution curves and mean plus three times of standard deviation was defined to be a maximum shear stress value. By applying the defined maximum shear stress to a membrane fouling model, trans-membrane pressure curve in the MBR experiment was simulated well by the fouling model indicting that the maximum shear stress, not time-averaged shear stress, can be regarded as an effective shear stress to prevent membrane fouling in submerged flat-sheet MBRs.

On the variation of the Nimbus 7 total solar irradiance

NASA Technical Reports Server (NTRS)

Wilson, Robert M.

1992-01-01

For the interval December 1978 to April 1991, the value of the mean total solar irradiance, as measured by the Nimbus-7 Earth Radiation Budget Experiment channel 10C, was 1,372.02 Wm(exp -2), having a standard deviation of 0.65 Wm(exp -2), a coefficient of variation (mean divided by the standard deviation) of 0.047 percent, and a normal deviate z (a measure of the randomness of the data) of -8.019 (inferring a highly significant non-random variation in the solar irradiance measurements, presumably related to the action of the solar cycle). Comparison of the 12-month moving average (also called the 13-month running mean) of solar irradiance to those of the usual descriptors of the solar cycle (i.e., sunspot number, 10.7-cm solar radio flux, and total corrected sunspot area) suggests possibly significant temporal differences. For example, solar irradiance is found to have been greatest on or before mid 1979 (leading solar maximum for cycle 21), lowest in early 1987 (lagging solar minimum for cycle 22), and was rising again through late 1990 (thus, lagging solar maximum for cycle 22), having last reported values below those that were seen in 1979 (even though cycles 21 and 22 were of comparable strength). Presuming a genuine correlation between solar irradiance and the solar cycle (in particular, sunspot number) one infers that the correlation is weak (having a coefficient of correlation r less than 0.84) and that major excursions (both as 'excesses' and 'deficits') have occurred (about every 2 to 3 years, perhaps suggesting a pulsating Sun).

Simulation-based estimation of mean and standard deviation for meta-analysis via Approximate Bayesian Computation (ABC).

PubMed

Kwon, Deukwoo; Reis, Isildinha M

2015-08-12

When conducting a meta-analysis of a continuous outcome, estimated means and standard deviations from the selected studies are required in order to obtain an overall estimate of the mean effect and its confidence interval. If these quantities are not directly reported in the publications, they must be estimated from other reported summary statistics, such as the median, the minimum, the maximum, and quartiles. We propose a simulation-based estimation approach using the Approximate Bayesian Computation (ABC) technique for estimating mean and standard deviation based on various sets of summary statistics found in published studies. We conduct a simulation study to compare the proposed ABC method with the existing methods of Hozo et al. (2005), Bland (2015), and Wan et al. (2014). In the estimation of the standard deviation, our ABC method performs better than the other methods when data are generated from skewed or heavy-tailed distributions. The corresponding average relative error (ARE) approaches zero as sample size increases. In data generated from the normal distribution, our ABC performs well. However, the Wan et al. method is best for estimating standard deviation under normal distribution. In the estimation of the mean, our ABC method is best regardless of assumed distribution. ABC is a flexible method for estimating the study-specific mean and standard deviation for meta-analysis, especially with underlying skewed or heavy-tailed distributions. The ABC method can be applied using other reported summary statistics such as the posterior mean and 95 % credible interval when Bayesian analysis has been employed.

N-Crotylphthalimide

PubMed Central

Flores-Alamo, Marcos; del Carmen Romero-Quiroz, María; Morgado, Jorge

2010-01-01

In the title compound {systematic name: 2-[(E)-but-2-en-1-yl]isoindoline-1,3-dione}, C12H11NO2, the phthalimide ring system is essentially planar, with a maximum deviation of 0.008 (1) Å, while the plane of the N-crotyl substituent is orthogonal to the phthalimide ring system, making a dihedral angle of 87.5 (1)°. PMID:21589502

Context Aware Routing Management Architecture for Airborne Networks

DTIC Science & Technology

2012-03-22

awareness, increased survivability, 2 higher operation tempo , greater lethality, improve speed of command and certain degree of self-synchronization [35...first two sets of experiments. This error model simulates deviations from predetermined routes as well as variations on signal strength for radio...routes computed using Maximum Concurrent Multi-Commodity flow algorithm are not susceptible to rapid topology variations induced by noise. 57 5

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants

PubMed Central

Ewen, James P.; Gattinoni, Chiara; Thakkar, Foram M.; Morgan, Neal; Spikes, Hugh A.; Dini, Daniele

2016-01-01

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n-hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n-hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n-hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed. PMID:28773773

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants.

PubMed

Ewen, James P; Gattinoni, Chiara; Thakkar, Foram M; Morgan, Neal; Spikes, Hugh A; Dini, Daniele

2016-08-02

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n -hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n -hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n -hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed.

A spiral-based volumetric acquisition for MR temperature imaging.

PubMed

Fielden, Samuel W; Feng, Xue; Zhao, Li; Miller, G Wilson; Geeslin, Matthew; Dallapiazza, Robert F; Elias, W Jeffrey; Wintermark, Max; Butts Pauly, Kim; Meyer, Craig H

2018-06-01

To develop a rapid pulse sequence for volumetric MR thermometry. Simulations were carried out to assess temperature deviation, focal spot distortion/blurring, and focal spot shift across a range of readout durations and maximum temperatures for Cartesian, spiral-out, and retraced spiral-in/out (RIO) trajectories. The RIO trajectory was applied for stack-of-spirals 3D imaging on a real-time imaging platform and preliminary evaluation was carried out compared to a standard 2D sequence in vivo using a swine brain model, comparing maximum and mean temperatures measured between the two methods, as well as the temporal standard deviation measured by the two methods. In simulations, low-bandwidth Cartesian trajectories showed substantial shift of the focal spot, whereas both spiral trajectories showed no shift while maintaining focal spot geometry. In vivo, the 3D sequence achieved real-time 4D monitoring of thermometry, with an update time of 2.9-3.3 s. Spiral imaging, and RIO imaging in particular, is an effective way to speed up volumetric MR thermometry. Magn Reson Med 79:3122-3127, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Modeling the impact of bubbling bed hydrodynamics on tar yield and its fluctuations during biomass fast pyrolysis

DOE PAGES

Xiong, Qingang; Ramirez, Emilio; Pannala, Sreekanth; ...

2015-10-09

The impact of bubbling bed hydrodynamics on temporal variations in the exit tar yield for biomass fast pyrolysis was investigated using computational simulations of an experimental laboratory-scale reactor. A multi-fluid computational fluid dynamics model was employed to simulate the differential conservation equations in the reactor, and this was combined with a multi-component, multi-step pyrolysis kinetics scheme for biomass to account for chemical reactions. The predicted mean tar yields at the reactor exit appear to match corresponding experimental observations. Parametric studies predicted that increasing the fluidization velocity should improve the mean tar yield but increase its temporal variations. Increases in themore » mean tar yield coincide with reducing the diameter of sand particles or increasing the initial sand bed height. However, trends in tar yield variability are more complex than the trends in mean yield. The standard deviation in tar yield reaches a maximum with changes in sand particle size. As a result, the standard deviation in tar yield increases with the increases in initial bed height in freely bubbling state, while reaches a maximum in slugging state.« less

Image dynamic range test and evaluation of Gaofen-2 dual cameras

NASA Astrophysics Data System (ADS)

Zhang, Zhenhua; Gan, Fuping; Wei, Dandan

2015-12-01

In order to fully understand the dynamic range of Gaofen-2 satellite data and support the data processing, application and next satellites development, in this article, we evaluated the dynamic range by calculating some statistics such as maximum ,minimum, average and stand deviation of four images obtained at the same time by Gaofen-2 dual cameras in Beijing area; then the maximum ,minimum, average and stand deviation of each longitudinal overlap of PMS1,PMS2 were calculated respectively for the evaluation of each camera's dynamic range consistency; and these four statistics of each latitudinal overlap of PMS1,PMS2 were calculated respectively for the evaluation of the dynamic range consistency between PMS1 and PMS2 at last. The results suggest that there is a wide dynamic range of DN value in the image obtained by PMS1 and PMS2 which contains rich information of ground objects; in general, the consistency of dynamic range between the single camera images is in close agreement, but also a little difference, so do the dual cameras. The consistency of dynamic range between the single camera images is better than the dual cameras'.

Surface thermodynamic stability, electronic and magnetic properties in various (001) surfaces of Zr2CoSn Heusler alloy

NASA Astrophysics Data System (ADS)

Yang, Yan; Feng, Zhong-Ying; Zhang, Jian-Min

2018-05-01

The spin-polarized first-principles are used to study the surface thermodynamic stability, electronic and magnetic properties in various (001) surfaces of Zr2CoSn Heusler alloy, and the bulk Zr2CoSn Heusler alloy are also discussed to make comparison. The conduction band minimum (CBM) of half-metallic (HM) bulk Zr2CoSn alloy is contributed by ZrA, ZrB and Co atoms, while the valence band maximum (VBM) is contributed by ZrB and Co atoms. The SnSn termination is the most stable surface with the highest spin polarizations P = 77.1% among the CoCo, ZrCo, ZrZr, ZrSn and SnSn terminations of the Zr2CoSn (001) surface. In the SnSn termination of the Zr2CoSn (001) surface, the atomic partial density of states (APDOS) of atoms in the surface, subsurface and third layers are much influenced by the surface effect and the total magnetic moment (TMM) is mainly contributed by the atomic magnetic moments of atoms in fourth to ninth layers.