WorldWideScience

Sample records for single-particle electronic structure

  1. Single-particle electron microscopy in the study of membrane protein structure.

    Science.gov (United States)

    De Zorzi, Rita; Mi, Wei; Liao, Maofu; Walz, Thomas

    2016-02-01

    Single-particle electron microscopy (EM) provides the great advantage that protein structure can be studied without the need to grow crystals. However, due to technical limitations, this approach played only a minor role in the study of membrane protein structure. This situation has recently changed dramatically with the introduction of direct electron detection device cameras, which allow images of unprecedented quality to be recorded, also making software algorithms, such as three-dimensional classification and structure refinement, much more powerful. The enhanced potential of single-particle EM was impressively demonstrated by delivering the first long-sought atomic model of a member of the biomedically important transient receptor potential channel family. Structures of several more membrane proteins followed in short order. This review recounts the history of single-particle EM in the study of membrane proteins, describes the technical advances that now allow this approach to generate atomic models of membrane proteins and provides a brief overview of some of the membrane protein structures that have been studied by single-particle EM to date. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  2. Exploring Electronic Structure and Order in Polymers via Single-Particle Microresonator Spectroscopy.

    Science.gov (United States)

    Horak, Erik H; Rea, Morgan T; Heylman, Kevin D; Gelbwaser-Klimovsky, David; Saikin, Semion K; Thompson, Blaise J; Kohler, Daniel D; Knapper, Kassandra A; Wei, Wei; Pan, Feng; Gopalan, Padma; Wright, John C; Aspuru-Guzik, Alán; Goldsmith, Randall H

    2018-02-08

    PSS, a transparent electrically conductive polymer, finds widespread use in electronic devices. While empirical efforts have increased conductivity, a detailed understanding of the coupled electronic and morphological landscapes in PEDOT:PSS has lagged due to substantial structural heterogeneity on multiple length-scales. We use an optical microresonator-based absorption spectrometer to perform single-particle measurements, providing a bottom-up examination of electronic structure and morphology ranging from single PEDOT:PSS polymers to nascent films. Using single-particle spectroscopy with complementary theoretical calculations and ultrafast spectroscopy, we demonstrate that PEDOT:PSS displays bulk-like optical response even in single polymers. We find highly ordered PEDOT assemblies with long-range ordering mediated by the insulating PSS matrix and reveal a preferential surface orientation of PEDOT nanocrystallites absent in bulk films with implications for interfacial electronic communication. Our single-particle perspective provides a unique window into the microscopic structure and electronic properties of PEDOT:PSS.

  3. The advent of structural biologyin situby single particle cryo-electron tomography.

    Science.gov (United States)

    Galaz-Montoya, Jesús G; Ludtke, Steven J

    2017-01-01

    Single particle tomography (SPT), also known as subtomogram averaging, is a powerful technique uniquely poised to address questions in structural biology that are not amenable to more traditional approaches like X-ray crystallography, nuclear magnetic resonance, and conventional cryoEM single particle analysis. Owing to its potential for in situ structural biology at subnanometer resolution, SPT has been gaining enormous momentum in the last five years and is becoming a prominent, widely used technique. This method can be applied to unambiguously determine the structures of macromolecular complexes that exhibit compositional and conformational heterogeneity, both in vitro and in situ . Here we review the development of SPT, highlighting its applications and identifying areas of ongoing development.

  4. Single-particle cryo-electron microscopy of macromolecular complexes.

    Science.gov (United States)

    Skiniotis, Georgios; Southworth, Daniel R

    2016-02-01

    Recent technological breakthroughs in image acquisition have enabled single-particle cryo-electron microscopy (cryo-EM) to achieve near-atomic resolution structural information for biological complexes. The improvements in image quality coupled with powerful computational methods for sorting distinct particle populations now also allow the determination of compositional and conformational ensembles, thereby providing key insights into macromolecular function. However, the inherent instability and dynamic nature of biological assemblies remain a tremendous challenge that often requires tailored approaches for successful implementation of the methodology. Here, we briefly describe the fundamentals of single-particle cryo-EM with an emphasis on covering the breadth of techniques and approaches, including low- and high-resolution methods, aiming to illustrate specific steps that are crucial for obtaining structural information by this method. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  5. Automated data collection in single particle electron microscopy

    Science.gov (United States)

    Tan, Yong Zi; Cheng, Anchi; Potter, Clinton S.; Carragher, Bridget

    2016-01-01

    Automated data collection is an integral part of modern workflows in single particle electron microscopy (EM) research. This review surveys the software packages available for automated single particle EM data collection. The degree of automation at each stage of data collection is evaluated, and the capabilities of the software packages are described. Finally, future trends in automation are discussed. PMID:26671944

  6. Visualizing a Complete Siphoviridae Member by Single-Particle Electron Microscopy: the Structure of Lactococcal Phage TP901-1

    Science.gov (United States)

    Bebeacua, Cecilia; Lai, Livia; Vegge, Christina Skovgaard; Brøndsted, Lone; van Heel, Marin

    2013-01-01

    Tailed phages are genome delivery machines exhibiting unequaled efficiency acquired over more than 3 billion years of evolution. Siphophages from the P335 and 936 families infect the Gram-positive bacterium Lactococcus lactis using receptor-binding proteins anchored to the host adsorption apparatus (baseplate). Crystallographic and electron microscopy (EM) studies have shed light on the distinct adsorption strategies used by phages of these two families, suggesting that they might also rely on different infection mechanisms. Here, we report electron microscopy reconstructions of the whole phage TP901-1 (P335 species) and propose a composite EM model of this gigantic molecular machine. Our results suggest conservation of structural proteins among tailed phages and add to the growing body of evidence pointing to a common evolutionary origin for these virions. Finally, we propose that host adsorption apparatus architectures have evolved in correlation with the nature of the receptors used during infection. PMID:23135714

  7. Projection Structure by Single-Particle Electron Microscopy of Secondary Transport Proteins GItT, Cits, and GltS

    NARCIS (Netherlands)

    Moscicka, Katarzyna B.; Krupnik, Tomasz; Boekema, Egbert J.; Lolkema, Juke S.; Mościcka, Katarzyna B.

    2009-01-01

    The structure of three secondary transporter proteins, GltT of Bacillus stearothermophilus, CitS of Klebsiella pneumoniae, and GltS of Escherichia coli, was studied. The proteins were purified to homogeneity ill detergent solution by Ni(2+)-NTA affinity chromatography, and the complexes were

  8. Chemical Synthesis of K34-Ubiquitylated H2B for Nucleosome Reconstitution and Single-Particle Cryo-Electron Microscopy Structural Analysis.

    Science.gov (United States)

    Li, Jiabin; He, Qiaoqiao; Liu, Yuntao; Liu, Sanling; Tang, Shan; Li, Chengmin; Sun, Demeng; Li, Xiaorun; Zhou, Min; Zhu, Ping; Bi, Guoqiang; Zhou, Zhenghong; Zheng, Ji-Shen; Tian, Changlin

    2017-01-17

    Post-translational modifications (e.g., ubiquitylation) of histones play important roles in dynamic regulation of chromatin. Histone ubiquitylation has been speculated to directly influence the structure and dynamics of nucleosomes. However, structural information for ubiquitylated nucleosomes is still lacking. Here we report an alternative strategy for total chemical synthesis of homogenous histone H2B-K34-ubiquitylation (H2B-K34Ub) by using acid-cleavable auxiliary-mediated ligation of peptide hydrazides for site-specific ubiquitylation. Synthetic H2B-K34Ub was efficiently incorporated into nucleosomes and further used for single-particle cryo-electron microscopy (cryo-EM) imaging. The cryo-EM structure of the nucleosome containing H2B-K34Ub suggests that two flexible ubiquitin domains protrude between the DNA chains of the nucleosomes. The DNA chains around the H2B-K34 sites shift and provide more space for ubiquitin to protrude. These analyses indicated local and slight structural influences on the nucleosome with ubiquitylation at the H2B-K34 site. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. High-resolution noise substitution to measure overfitting and validate resolution in 3D structure determination by single particle electron cryomicroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Shaoxia; McMullan, Greg; Faruqi, Abdul R.; Murshudov, Garib N.; Short, Judith M.; Scheres, Sjors H.W.; Henderson, Richard, E-mail: rh15@mrc-lmb.cam.ac.uk

    2013-12-15

    Three-dimensional (3D) structure determination by single particle electron cryomicroscopy (cryoEM) involves the calculation of an initial 3D model, followed by extensive iterative improvement of the orientation determination of the individual particle images and the resulting 3D map. Because there is much more noise than signal at high resolution in the images, this creates the possibility of noise reinforcement in the 3D map, which can give a false impression of the resolution attained. The balance between signal and noise in the final map at its limiting resolution depends on the image processing procedure and is not easily predicted. There is a growing awareness in the cryoEM community of how to avoid such over-fitting and over-estimation of resolution. Equally, there has been a reluctance to use the two principal methods of avoidance because they give lower resolution estimates, which some people believe are too pessimistic. Here we describe a simple test that is compatible with any image processing protocol. The test allows measurement of the amount of signal and the amount of noise from overfitting that is present in the final 3D map. We have applied the method to two different sets of cryoEM images of the enzyme beta-galactosidase using several image processing packages. Our procedure involves substituting the Fourier components of the initial particle image stack beyond a chosen resolution by either the Fourier components from an adjacent area of background, or by simple randomisation of the phases of the particle structure factors. This substituted noise thus has the same spectral power distribution as the original data. Comparison of the Fourier Shell Correlation (FSC) plots from the 3D map obtained using the experimental data with that from the same data with high-resolution noise (HR-noise) substituted allows an unambiguous measurement of the amount of overfitting and an accompanying resolution assessment. A simple formula can be used to calculate an

  10. Evolution of single-particle structure of silicon isotopes

    Science.gov (United States)

    Bespalova, O. V.; Fedorov, N. A.; Klimochkina, A. A.; Markova, M. L.; Spasskaya, T. I.; Tretyakova, T. Yu.

    2018-01-01

    New data on proton and neutron single-particle energies E_{nlj} of Si isotopes with neutron number N from 12 to 28 as well as occupation probabilities N_{nlj} of single-particle states of stable isotopes 28, 30Si near the Fermi energy were obtained by the joint evaluation of the stripping and pick-up reaction data and excited state decay schemes of neighboring nuclei. The evaluated data indicate the following features of single-particle structure evolution: persistence of Z = 14 subshell closure with N increase, the new magicity of the number N = 16, and the conservation of the magic properties of the number N = 20 in Si isotopic chain. The features were described by the dispersive optical model. The calculation also predicts the weakening of N = 28 shell closure and demonstrates evolution of a bubble-like structure of the proton density distributions in neutron-rich Si isotopes.

  11. Preparation of Disease-Related Protein Assemblies for Single Particle Electron Microscopy.

    Science.gov (United States)

    Cameron Varano, A; Harafuji, Naoe; Dearnaley, William; Guay-Woodford, Lisa; Kelly, Deborah F

    2017-01-01

    Electron microscopy (EM) is a rapidly growing area of structural biology that permits us to decode biological assemblies at the nanoscale. To examine biological materials for single particle EM analysis, purified assemblies must be obtained using biochemical separation techniques. Here, we describe effective methodologies for isolating histidine (his)-tagged protein assemblies from the nucleus of disease-relevant cell lines. We further demonstrate how isolated assemblies are visualized using single particle EM techniques and provide representative results for each step in the process.

  12. A deep convolutional neural network approach to single-particle recognition in cryo-electron microscopy.

    Science.gov (United States)

    Zhu, Yanan; Ouyang, Qi; Mao, Youdong

    2017-07-21

    Single-particle cryo-electron microscopy (cryo-EM) has become a mainstream tool for the structural determination of biological macromolecular complexes. However, high-resolution cryo-EM reconstruction often requires hundreds of thousands of single-particle images. Particle extraction from experimental micrographs thus can be laborious and presents a major practical bottleneck in cryo-EM structural determination. Existing computational methods for particle picking often use low-resolution templates for particle matching, making them susceptible to reference-dependent bias. It is critical to develop a highly efficient template-free method for the automatic recognition of particle images from cryo-EM micrographs. We developed a deep learning-based algorithmic framework, DeepEM, for single-particle recognition from noisy cryo-EM micrographs, enabling automated particle picking, selection and verification in an integrated fashion. The kernel of DeepEM is built upon a convolutional neural network (CNN) composed of eight layers, which can be recursively trained to be highly "knowledgeable". Our approach exhibits an improved performance and accuracy when tested on the standard KLH dataset. Application of DeepEM to several challenging experimental cryo-EM datasets demonstrated its ability to avoid the selection of un-wanted particles and non-particles even when true particles contain fewer features. The DeepEM methodology, derived from a deep CNN, allows automated particle extraction from raw cryo-EM micrographs in the absence of a template. It demonstrates an improved performance, objectivity and accuracy. Application of this novel method is expected to free the labor involved in single-particle verification, significantly improving the efficiency of cryo-EM data processing.

  13. Limiting factors in single particle cryo electron tomography

    Directory of Open Access Journals (Sweden)

    Mikhail Kudryashev

    2012-07-01

    Full Text Available Modern methods of cryo electron microscopy and tomography allow visualization of protein nanomachines in their native state at the nanometer scale. Image processing methods including sub-volume averaging applied to repeating macromolecular elements within tomograms allow exploring their structures within the native context of the cell, avoiding the need for protein isolation and purification. Today, many different data acquisition protocols and software solutions are available to researchers to determine average structures of macromolecular complexes and potentially to classify structural intermediates. Here, we list the density maps reported in the literature, and analyze each structure for the chosen instrumental settings, sample conditions, main processing steps, and obtained resolution. We present conclusions that identify factors currently limiting the resolution gained by this approach.

  14. Wavelets filtering for classification of very noisy electron microscopic single particles images- application on structure determination of VP5-VP19C recombinant

    Directory of Open Access Journals (Sweden)

    Saad Ali

    2003-12-01

    Full Text Available Abstract Background Images of frozen hydrated [vitrified] virus particles were taken close-to-focus in an electron microscope containing structural signals at high spatial frequencies. These images had very low contrast due to the high levels of noise present in the image. The low contrast made particle selection, classification and orientation determination very difficult. The final purpose of the classification is to improve the signal-to-noise ratio of the particle representing the class, which is usually the average. In this paper, the proposed method is based on wavelet filtering and multi-resolution processing for the classification and reconstruction of this very noisy data. A multivariate statistical analysis (MSA is used for this classification. Results The MSA classification method is noise dependant. A set of 2600 projections from a 3D map of a herpes simplex virus -to which noise was added- was classified by MSA. The classification shows the power of wavelet filtering in enhancing the quality of class averages (used in 3D reconstruction compared to Fourier band pass filtering. A 3D reconstruction of a recombinant virus (VP5-VP19C is presented as an application of multi-resolution processing for classification and reconstruction. Conclusion The wavelet filtering and multi-resolution processing method proposed in this paper offers a new way for processing very noisy images obtained from electron cryo-microscopes. The multi-resolution and filtering improves the speed and accuracy of classification, which is vital for the 3D reconstruction of biological objects. The VP5-VP19C recombinant virus reconstruction presented here is an example, which demonstrates the power of this method. Without this processing, it is not possible to get the correct 3D map of this virus.

  15. Low cost, high performance processing of single particle cryo-electron microscopy data in the cloud.

    Science.gov (United States)

    Cianfrocco, Michael A; Leschziner, Andres E

    2015-05-08

    The advent of a new generation of electron microscopes and direct electron detectors has realized the potential of single particle cryo-electron microscopy (cryo-EM) as a technique to generate high-resolution structures. Calculating these structures requires high performance computing clusters, a resource that may be limiting to many likely cryo-EM users. To address this limitation and facilitate the spread of cryo-EM, we developed a publicly available 'off-the-shelf' computing environment on Amazon's elastic cloud computing infrastructure. This environment provides users with single particle cryo-EM software packages and the ability to create computing clusters with 16-480+ CPUs. We tested our computing environment using a publicly available 80S yeast ribosome dataset and estimate that laboratories could determine high-resolution cryo-EM structures for $50 to $1500 per structure within a timeframe comparable to local clusters. Our analysis shows that Amazon's cloud computing environment may offer a viable computing environment for cryo-EM.

  16. Single particle electron microscopy reconstruction of the exosome complex using the random conical tilt method.

    Science.gov (United States)

    Liu, Xueqi; Wang, Hong-Wei

    2011-03-28

    Single particle electron microscopy (EM) reconstruction has recently become a popular tool to get the three-dimensional (3D) structure of large macromolecular complexes. Compared to X-ray crystallography, it has some unique advantages. First, single particle EM reconstruction does not need to crystallize the protein sample, which is the bottleneck in X-ray crystallography, especially for large macromolecular complexes. Secondly, it does not need large amounts of protein samples. Compared with milligrams of proteins necessary for crystallization, single particle EM reconstruction only needs several micro-liters of protein solution at nano-molar concentrations, using the negative staining EM method. However, despite a few macromolecular assemblies with high symmetry, single particle EM is limited at relatively low resolution (lower than 1 nm resolution) for many specimens especially those without symmetry. This technique is also limited by the size of the molecules under study, i.e. 100 kDa for negatively stained specimens and 300 kDa for frozen-hydrated specimens in general. For a new sample of unknown structure, we generally use a heavy metal solution to embed the molecules by negative staining. The specimen is then examined in a transmission electron microscope to take two-dimensional (2D) micrographs of the molecules. Ideally, the protein molecules have a homogeneous 3D structure but exhibit different orientations in the micrographs. These micrographs are digitized and processed in computers as "single particles". Using two-dimensional alignment and classification techniques, homogenous molecules in the same views are clustered into classes. Their averages enhance the signal of the molecule's 2D shapes. After we assign the particles with the proper relative orientation (Euler angles), we will be able to reconstruct the 2D particle images into a 3D virtual volume. In single particle 3D reconstruction, an essential step is to correctly assign the proper orientation

  17. Direct imaging electron microscopy (EM) methods in modern structural biology: overview and comparison with X-ray crystallography and single-particle cryo-EM reconstruction in the studies of large macromolecules.

    Science.gov (United States)

    Miyaguchi, Katsuyuki

    2014-10-01

    Determining the structure of macromolecules is important for understanding their function. The fine structure of large macromolecules is currently studied primarily by X-ray crystallography and single-particle cryo-electron microscopy (EM) reconstruction. Before the development of these techniques, macromolecular structure was often examined by negative-staining, rotary-shadowing and freeze-etching EM, which are categorised here as 'direct imaging EM methods'. In this review, the results are summarised by each of the above techniques and compared with respect to four macromolecules: the ryanodine receptor, cadherin, rhodopsin and the ribosome-translocon complex (RTC). The results of structural analysis of the ryanodine receptor and cadherin are consistent between each technique. The results obtained for rhodopsin vary to some extent within each technique and between the different techniques. Finally, the results for RTC are inconsistent between direct imaging EM and other analytical techniques, especially with respect to the space within RTC, the reasons for which are discussed. Then, the role of direct imaging EM methods in modern structural biology is discussed. Direct imaging methods should support and verify the results obtained by other analytical methods capable of solving three-dimensional molecular architecture, and they should still be used as a primary tool for studying macromolecule structure in vivo. © 2014 Société Française des Microscopies and Société de Biologie Cellulaire de France. Published by John Wiley & Sons Ltd.

  18. Single Particle Cryo-electron Microscopy and 3-D Reconstruction of Viruses

    Science.gov (United States)

    Guo, Fei; Jiang, Wen

    2014-01-01

    With fast progresses in instrumentation, image processing algorithms, and computational resources, single particle electron cryo-microscopy (cryo-EM) 3-D reconstruction of icosahedral viruses has now reached near-atomic resolutions (3–4 Å). With comparable resolutions and more predictable outcomes, cryo-EM is now considered a preferred method over X-ray crystallography for determination of atomic structure of icosahedral viruses. At near-atomic resolutions, all-atom models or backbone models can be reliably built that allow residue level understanding of viral assembly and conformational changes among different stages of viral life cycle. With the developments of asymmetric reconstruction, it is now possible to visualize the complete structure of a complex virus with not only its icosahedral shell but also its multiple non-icosahedral structural features. In this chapter, we will describe single particle cryo-EM experimental and computational procedures for both near-atomic resolution reconstruction of icosahedral viruses and asymmetric reconstruction of viruses with both icosahedral and non-icosahedral structure components. Procedures for rigorous validation of the reconstructions and resolution evaluations using truly independent de novo initial models and refinements are also introduced. PMID:24357374

  19. Determining Complex Structures using Docking Method with Single Particle Scattering Data

    Directory of Open Access Journals (Sweden)

    Haiguang Liu

    2017-04-01

    Full Text Available Protein complexes are critical for many molecular functions. Due to intrinsic flexibility and dynamics of complexes, their structures are more difficult to determine using conventional experimental methods, in contrast to individual subunits. One of the major challenges is the crystallization of protein complexes. Using X-ray free electron lasers (XFELs, it is possible to collect scattering signals from non-crystalline protein complexes, but data interpretation is more difficult because of unknown orientations. Here, we propose a hybrid approach to determine protein complex structures by combining XFEL single particle scattering data with computational docking methods. Using simulations data, we demonstrate that a small set of single particle scattering data collected at random orientations can be used to distinguish the native complex structure from the decoys generated using docking algorithms. The results also indicate that a small set of single particle scattering data is superior to spherically averaged intensity profile in distinguishing complex structures. Given the fact that XFEL experimental data are difficult to acquire and at low abundance, this hybrid approach should find wide applications in data interpretations.

  20. Determining Complex Structures using Docking Method with Single Particle Scattering Data.

    Science.gov (United States)

    Wang, Hongxiao; Liu, Haiguang

    2017-01-01

    Protein complexes are critical for many molecular functions. Due to intrinsic flexibility and dynamics of complexes, their structures are more difficult to determine using conventional experimental methods, in contrast to individual subunits. One of the major challenges is the crystallization of protein complexes. Using X-ray free electron lasers (XFELs), it is possible to collect scattering signals from non-crystalline protein complexes, but data interpretation is more difficult because of unknown orientations. Here, we propose a hybrid approach to determine protein complex structures by combining XFEL single particle scattering data with computational docking methods. Using simulations data, we demonstrate that a small set of single particle scattering data collected at random orientations can be used to distinguish the native complex structure from the decoys generated using docking algorithms. The results also indicate that a small set of single particle scattering data is superior to spherically averaged intensity profile in distinguishing complex structures. Given the fact that XFEL experimental data are difficult to acquire and at low abundance, this hybrid approach should find wide applications in data interpretations.

  1. Structural defect induced peak splitting in gold-copper bimetallic nanorods during growth by single particle spectroscopy.

    Science.gov (United States)

    Thota, Sravan; Chen, Shutang; Zhou, Yadong; Zhang, Yong; Zou, Shengli; Zhao, Jing

    2015-09-21

    A single particle level study of bimetallic nanoparticle growth provides valuable information that is usually hidden in ensemble measurements, helping to improve the understanding of a reaction mechanism and overcome the synthetic challenges. In this study, we use single particle spectroscopy to monitor the changes in the scattering spectra of Au-Cu alloy nanorods during growth. We found that the unique features of the single particle scattering spectra were due to atomic level geometric defects in the nanorods. Electrodynamics simulations have demonstrated that small structural defects of a few atomic layers split the scattering peaks, giving rise to higher order modes, which do not exist in defect-free rods of similar geometry. The study shows that single particle scattering technique is as sensitive as high-resolution electron microscopy in revealing atomic level structural defects.

  2. Statistical Methods for Single-Particle Electron Cryomicroscopy

    DEFF Research Database (Denmark)

    Jensen, Katrine Hommelhoff

    , several randomly oriented copies of the protein are available, each representing a certain viewing direction of the structure. This implies two main computational problems: (1) to determine the angular relationship between the individual projection images, i.e. determine the protein pose in each view...... from the noisy, randomly oriented projection images. Many statistical approaches to SPR have been proposed in the past. Typically, due to the computation time complexity, they rely on approximated maximum likelihood (ML) or maximum a posteriori (MAP) estimate of the structure. All methods presented...... statistical inversion to optimally cope with the high amount of noise, as well as to incorporate prior information to obtain more reliable estimates. For the first problem, we investigate the statistical recovery of the geometry between a set of projection images. In more detail, we show the equivalence...

  3. Single-Particle Cryo-EM and 3D Reconstruction of Hybrid Nanoparticles with Electron-Dense Components.

    Science.gov (United States)

    Yu, Guimei; Yan, Rui; Zhang, Chuan; Mao, Chengde; Jiang, Wen

    2015-10-01

    Single-particle cryo-electron microscopy (cryo-EM), accompanied with 3D reconstruction, is a broadly applicable tool for the structural characterization of macromolecules and nanoparticles. Recently, the cryo-EM field has pushed the limits of this technique to higher resolutions and samples of smaller molecular mass, however, some samples still present hurdles to this technique. Hybrid particles with electron-dense components, which have been studied using single-particle cryo-EM yet with limited success in 3D reconstruction due to the interference caused by electron-dense elements, constitute one group of such challenging samples. To process such hybrid particles, a masking method is developed in this work to adaptively remove pixels arising from electron-dense portions in individual projection images while maintaining maximal biomass signals for subsequent 2D alignment, 3D reconstruction, and iterative refinements. As demonstrated by the success in 3D reconstruction of an octahedron DNA/gold hybrid particle, which has been previously published without a 3D reconstruction, the devised strategy that combines adaptive masking and standard single-particle 3D reconstruction approach has overcome the hurdle of electron-dense elements interference, and is generally applicable to cryo-EM structural characterization of most, if not all, hybrid nanomaterials with electron-dense components. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Single particle electron microscopy in combination with mass spectrometry to investigate novel complexes of membrane proteins

    NARCIS (Netherlands)

    Arteni, Ana A.; Nowaczyk, Marc; Lax, Julia; Rögner, Matthias; Boekema, Egbert J.; Kouril, R.; Rogner, M.

    2005-01-01

    Large data sets of molecular projections of the membrane proteins Photosystem I and Photosystem II from cyanobacteria were analyzed by single particle electron microscopy (EM). Analysis resulted in the averaging of 2D projections from the purified complexes but also in the simultaneous detection and

  5. 3D structure determination of protein using TEM single particle analysis.

    Science.gov (United States)

    Sato, Chikara; Mio, Kazuhiro; Kawata, Masaaki; Ogura, Toshihiko

    2014-11-01

    Proteins play important roles in cell functions such as enzymes, cell trafficking, neurotransmission, muscle contraction and hormone secretion. However, some proteins are very difficult to be crystallized and their structures are undetermined. Several techniques have been developed to elucidate the structure of macromolecules; X-ray or electron crystallography, nuclear magnetic resonance spectroscopy, and high-resolution electron microscopy. Among them, electron microscopy based single particle reconstruction (SPA) technique is a computer-aided structure determination method. This method reconstructs the 3D structure from projection images of dispersed protein. A large number of two-dimensional particle images are picked up from EM films, aligned and classified to generate 2D averages, and used to reconstruct the 3D structure by assigning the Euler angle of each 2D average. Due to the necessity of elaborate collaboration between the classical biology and the innovative information technology including parallel computing, scientists needed to break unseen barriers to get a start of this analysis. However, recent progresses in electron microscopes, mathematical algorithms, and computational abilities greatly reduced the height of barriers and expanded targets that are considered to be primarily addressable using single particle analysis. Membrane proteins are one of these targets to which the single particle analysis is successfully applied for the understanding of their 3D structures. For this purpose, we have developed various SPA methods [1-5] and applied them to different proteins [6-8].Here, we introduce reconstructed proteins, and discuss the availability of this technique. The intramembrane-cleaving proteases (I-CLiPs) that sever the transmembrane domains of their substrates have been identified in a range of organisms and play a variety of roles in biological conditions. I-CLiPs have been classified into three groups: serine-, aspartyl- and metalloprotease

  6. Single-particle structure determination by correlations of snapshot X-ray diffraction patterns

    Science.gov (United States)

    Starodub, D.; Aquila, A.; Bajt, S.; Barthelmess, M.; Barty, A.; Bostedt, C.; Bozek, J. D.; Coppola, N.; Doak, R. B.; Epp, S. W.; Erk, B.; Foucar, L.; Gumprecht, L.; Hampton, C. Y.; Hartmann, A.; Hartmann, R.; Holl, P.; Kassemeyer, S.; Kimmel, N.; Laksmono, H.; Liang, M.; Loh, N. D.; Lomb, L.; Martin, A. V.; Nass, K.; Reich, C.; Rolles, D.; Rudek, B.; Rudenko, A.; Schulz, J.; Shoeman, R. L.; Sierra, R. G.; Soltau, H.; Steinbrener, J.; Stellato, F.; Stern, S.; Weidenspointner, G.; Frank, M.; Ullrich, J.; Strüder, L.; Schlichting, I.; Chapman, H. N.; Spence, J. C. H.; Bogan, M. J.

    2012-12-01

    Diffractive imaging with free-electron lasers allows structure determination from ensembles of weakly scattering identical nanoparticles. The ultra-short, ultra-bright X-ray pulses provide snapshots of the randomly oriented particles frozen in time, and terminate before the onset of structural damage. As signal strength diminishes for small particles, the synthesis of a three-dimensional diffraction volume requires simultaneous involvement of all data. Here we report the first application of a three-dimensional spatial frequency correlation analysis to carry out this synthesis from noisy single-particle femtosecond X-ray diffraction patterns of nearly identical samples in random and unknown orientations, collected at the Linac Coherent Light Source. Our demonstration uses unsupported test particles created via aerosol self-assembly, and composed of two polystyrene spheres of equal diameter. The correlation analysis avoids the need for orientation determination entirely. This method may be applied to the structural determination of biological macromolecules in solution.

  7. A clustering approach to multireference alignment of single-particle projections in electron microscopy

    OpenAIRE

    Sorzano, C.O.S.; Bilbao-Castro, J.R.; Shkolnisky, Y.; Alcorlo, M.; Melero, R.; Caffarena-Fernández, G.; Li, M.; Xu, G.; Marabini, R.; Carazo, J.M.

    2010-01-01

    Two-dimensional analysis of projections of single particles acquired by an electron microscope is a useful tool to help identifying the different kinds of projections present in a dataset and their different projection directions. Such analysis is also useful to distinguish between different kinds of particles or different particle conformations. In this paper we introduce a new algorithm for performing two-dimensional multireference alignment and classification that is based on a Hierarchica...

  8. Single-particle cryo-electron microscopy of Rift Valley fever virus

    OpenAIRE

    Sherman, Michael B.; Freiberg, Alexander N.; Holbrook, Michael R.; Watowich, Stanley J.

    2009-01-01

    Rift Valley fever virus (RVFV; Bunyaviridae; Phlebovirus) is an emerging human veterinary pathogen causing acute hepatitis in ruminants and has the potential to Single-particle cryo-EM reconstruction of RVFV MP-12 hemorrhagic fever in humans. We report a three-dimensional reconstruction of RVFV vaccine strain MP-12 (RVFV MP-12) by cryo-electron microcopy using icosahedral symmetry of individual virions. Although the genomic core of RVFV MP-12 is apparently poorly ordered, the glycoproteins on...

  9. The free-electron laser - Maxwell's equations driven by single-particle currents

    Science.gov (United States)

    Colson, W. B.; Ride, S. K.

    1980-01-01

    It is shown that if single particle currents are coupled to Maxwell's equations, the resulting set of self-consistent nonlinear equations describes the evolution of the electron beam and the amplitude and phase of the free-electron-laser field. The formulation is based on the slowly varying amplitude and phase approximation, and the distinction between microscopic and macroscopic scales, which distinguishes the microscopic bunching from the macroscopic pulse propagation. The capabilities of this new theoretical approach become apparent when its predictions for the ultrashort pulse free-electron laser are compared to experimental data; the optical pulse evolution, determined simply and accurately, agrees well with observations.

  10. Deblurring of class-averaged images in single-particle electron microscopy

    International Nuclear Information System (INIS)

    Park, Wooram; Chirikjian, Gregory S; Madden, Dean R; Rockmore, Daniel N

    2010-01-01

    This paper proposes a method for the deblurring of class-averaged images in single-particle electron microscopy (EM). Since EM images of biological samples are very noisy, the images which are nominally identical projection images are often grouped, aligned and averaged in order to cancel or reduce the background noise. However, the noise in the individual EM images generates errors in the alignment process, which creates an inherent limit on the accuracy of the resulting class averages. This inaccurate class average due to the alignment errors can be viewed as the result of a convolution of an underlying clear image with a blurring function. In this work, we develop a deconvolution method that gives an estimate for the underlying clear image from a blurred class-averaged image using precomputed statistics of misalignment. Since this convolution is over the group of rigid-body motions of the plane, SE(2), we use the Fourier transform for SE(2) in order to convert the convolution into a matrix multiplication in the corresponding Fourier space. For practical implementation we use a Hermite-function-based image modeling technique, because Hermite expansions enable lossless Cartesian-polar coordinate conversion using the Laguerre–Fourier expansions, and Hermite expansion and Laguerre–Fourier expansion retain their structures under the Fourier transform. Based on these mathematical properties, we can obtain the deconvolution of the blurred class average using simple matrix multiplication. Tests of the proposed deconvolution method using synthetic and experimental EM images confirm the performance of our method

  11. Structure, single-particle and many-particle coefficients of Lennard ...

    Indian Academy of Sciences (India)

    We investigate the effects of temperature and density on the single-particle and many-particle coefficients as well as on the structures of homogenous systems in which the particles are assumed to interact via a continuous soft sphere potential in the microcanonical ensemble. The pair distribution function and therefore the ...

  12. A clustering approach to multireference alignment of single-particle projections in electron microscopy.

    Science.gov (United States)

    Sorzano, C O S; Bilbao-Castro, J R; Shkolnisky, Y; Alcorlo, M; Melero, R; Caffarena-Fernández, G; Li, M; Xu, G; Marabini, R; Carazo, J M

    2010-08-01

    Two-dimensional analysis of projections of single-particles acquired by an electron microscope is a useful tool to help identifying the different kinds of projections present in a dataset and their different projection directions. Such analysis is also useful to distinguish between different kinds of particles or different particle conformations. In this paper we introduce a new algorithm for performing two-dimensional multireference alignment and classification that is based on a Hierarchical clustering approach using correntropy (instead of the more traditional correlation) and a modified criterion for the definition of the clusters specially suited for cases in which the Signal-to-Noise Ratio of the differences between classes is low. We show that our algorithm offers an improved sensitivity over current methods in use for distinguishing between different projection orientations and different particle conformations. This algorithm is publicly available through the software package Xmipp. Copyright 2010 Elsevier Inc. All rights reserved.

  13. Radiation damage in single-particle cryo-electron microscopy: effects of dose and dose rate

    International Nuclear Information System (INIS)

    Karuppasamy, Manikandan; Karimi Nejadasl, Fatemeh; Vulovic, Milos; Koster, Abraham J.; Ravelli, Raimond B. G.

    2011-01-01

    The effects of dose and dose-rate were investigated for single-particle cryo-electron microscopy using stroboscopic data collection. A dose-rate effect was observed favoring lower flux densities. Radiation damage is an important resolution limiting factor both in macromolecular X-ray crystallography and cryo-electron microscopy. Systematic studies in macromolecular X-ray crystallography greatly benefited from the use of dose, expressed as energy deposited per mass unit, which is derived from parameters including incident flux, beam energy, beam size, sample composition and sample size. In here, the use of dose is reintroduced for electron microscopy, accounting for the electron energy, incident flux and measured sample thickness and composition. Knowledge of the amount of energy deposited allowed us to compare doses with experimental limits in macromolecular X-ray crystallography, to obtain an upper estimate of radical concentrations that build up in the vitreous sample, and to translate heat-transfer simulations carried out for macromolecular X-ray crystallography to cryo-electron microscopy. Stroboscopic exposure series of 50–250 images were collected for different incident flux densities and integration times from Lumbricus terrestris extracellular hemoglobin. The images within each series were computationally aligned and analyzed with similarity metrics such as Fourier ring correlation, Fourier ring phase residual and figure of merit. Prior to gas bubble formation, the images become linearly brighter with dose, at a rate of approximately 0.1% per 10 MGy. The gradual decomposition of a vitrified hemoglobin sample could be visualized at a series of doses up to 5500 MGy, by which dose the sample was sublimed. Comparison of equal-dose series collected with different incident flux densities showed a dose-rate effect favoring lower flux densities. Heat simulations predict that sample heating will only become an issue for very large dose rates (50 e − Å −2 s

  14. Single particle and molecular assembly analysis of polyribosomes by single- and double-tilt cryo electron tomography

    Energy Technology Data Exchange (ETDEWEB)

    Myasnikov, Alexander G. [IGBMC (Institute of Genetics and of Molecular and Cellular Biology), Department of Integrative Structural Biology, Centre National de la Recherche Scientifique (CNRS) UMR 7104/ Institut National de la Santé de la Recherche Médicale INSERM U964/ Université de Strasbourg, 1 rue Laurent Fries, 67404 Illkirch (France); Afonina, Zhanna A. [Institute of Protein Research, Russian Academy of Sciences, 142290 Pushchino, Moscow Region (Russian Federation); Klaholz, Bruno P., E-mail: klaholz@igbmc.fr [IGBMC (Institute of Genetics and of Molecular and Cellular Biology), Department of Integrative Structural Biology, Centre National de la Recherche Scientifique (CNRS) UMR 7104/ Institut National de la Santé de la Recherche Médicale INSERM U964/ Université de Strasbourg, 1 rue Laurent Fries, 67404 Illkirch (France)

    2013-03-15

    Cryo electron tomography (cryo-ET) can provide cellular and molecular structural information on various biological samples. However, the detailed interpretation of tomograms reconstructed from single-tilt data tends to suffer from low signal-to-noise ratio and artefacts caused by some systematically missing angular views. While these can be overcome by sub-tomogram averaging, they remain limiting for the analysis of unique structures. Double-tilt ET can improve the tomogram quality by acquiring a second tilt series after an in-plane rotation, but its usage is not widespread yet because it is considered technically demanding and it is rarely used under cryo conditions. Here we show that double-tilt cryo-ET improves the quality of 3D reconstructions so significantly that even single particle analysis can be envisaged despite of the intrinsically low image contrast obtained from frozen-hydrated specimens. This is illustrated by the analysis of eukaryotic polyribosomes in which individual ribosomes were reconstructed using single-tilt, partial and full double-tilt geometries. The improved tomograms favour the faster convergence of iterative sub-tomogram averaging and allow a better 3D classification using multivariate statistical analysis. Our study of single particles and molecular assemblies within polysomes illustrates that the dual-axis approach is particularly useful for cryo applications of ET, both for unique objects and for structures that can be classified and averaged. - Highlights: ► Double-tilt cryo-ET improves 3D reconstructions thus making single particle analysis possible. ► Dual-axis cryo-ET data favour a faster convergence of iterative sub-tomogram averaging. ► Individual ribosomes were reconstructed from single-tilt, partial/ full double-tilt geometries. ► Double-tilt cryo-ET facilitates analysis of larger molecular assemblies such as in cell sections. ► Dual-axis cryo-ET is applicable to unique objects and to structures that can be

  15. Proton resonance elastic scattering of $^{30}$Mg for single particle structure of $^{31}$Mg

    CERN Multimedia

    The single particle structure of $^{31}$Mg, which is located in the so-called “island of inversion”, will be studied through measuring Isobaric Analog Resonances (IARs) of bound states of $^{31}$Mg. They are located in the high excitation energy of $^{31}$Al. We are going to determine the spectroscopic factors and angular momenta of the parent states by measuring the excitation function of the proton resonance elastic scattering around 0 degrees in the laboratory frame with around 3 MeV/nucleon $^{30}$Mg beam. The present study will reveal the shell evolution around $^{32}$Mg. In addition, the spectroscopic factor of the (7/2)$^{−}$ state which was not yet determined experimentally, may allow one to study the shape coexistence in this nucleus.

  16. Thon rings from amorphous ice and implications of beam-induced Brownian motion in single particle electron cryo-microscopy.

    Science.gov (United States)

    McMullan, G; Vinothkumar, K R; Henderson, R

    2015-11-01

    We have recorded dose-fractionated electron cryo-microscope images of thin films of pure flash-frozen amorphous ice and pre-irradiated amorphous carbon on a Falcon II direct electron detector using 300 keV electrons. We observe Thon rings [1] in both the power spectrum of the summed frames and the sum of power spectra from the individual frames. The Thon rings from amorphous carbon images are always more visible in the power spectrum of the summed frames whereas those of amorphous ice are more visible in the sum of power spectra from the individual frames. This difference indicates that while pre-irradiated carbon behaves like a solid during the exposure, amorphous ice behaves like a fluid with the individual water molecules undergoing beam-induced motion. Using the measured variation in the power spectra amplitude with number of electrons per image we deduce that water molecules are randomly displaced by a mean squared distance of ∼1.1 Å(2) for every incident 300 keV e(-)/Å(2). The induced motion leads to an optimal exposure with 300 keV electrons of 4.0 e(-)/Å(2) per image with which to observe Thon rings centred around the strong 3.7 Å scattering peak from amorphous ice. The beam-induced movement of the water molecules generates pseudo-Brownian motion of embedded macromolecules. The resulting blurring of single particle images contributes an additional term, on top of that from radiation damage, to the minimum achievable B-factor for macromolecular structure determination. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

  17. Single-particle cryo-EM using alignment by classification (ABC): the structure ofLumbricus terrestrishaemoglobin.

    Science.gov (United States)

    Afanasyev, Pavel; Seer-Linnemayr, Charlotte; Ravelli, Raimond B G; Matadeen, Rishi; De Carlo, Sacha; Alewijnse, Bart; Portugal, Rodrigo V; Pannu, Navraj S; Schatz, Michael; van Heel, Marin

    2017-09-01

    Single-particle cryogenic electron microscopy (cryo-EM) can now yield near-atomic resolution structures of biological complexes. However, the reference-based alignment algorithms commonly used in cryo-EM suffer from reference bias, limiting their applicability (also known as the 'Einstein from random noise' problem). Low-dose cryo-EM therefore requires robust and objective approaches to reveal the structural information contained in the extremely noisy data, especially when dealing with small structures. A reference-free pipeline is presented for obtaining near-atomic resolution three-dimensional reconstructions from heterogeneous ('four-dimensional') cryo-EM data sets. The methodologies integrated in this pipeline include a posteriori camera correction, movie-based full-data-set contrast transfer function determination, movie-alignment algorithms, (Fourier-space) multivariate statistical data compression and unsupervised classification, 'random-startup' three-dimensional reconstructions, four-dimensional structural refinements and Fourier shell correlation criteria for evaluating anisotropic resolution. The procedures exclusively use information emerging from the data set itself, without external 'starting models'. Euler-angle assignments are performed by angular reconstitution rather than by the inherently slower projection-matching approaches. The comprehensive 'ABC-4D' pipeline is based on the two-dimensional reference-free 'alignment by classification' (ABC) approach, where similar images in similar orientations are grouped by unsupervised classification. Some fundamental differences between X-ray crystallography versus single-particle cryo-EM data collection and data processing are discussed. The structure of the giant haemoglobin from Lumbricus terrestris at a global resolution of ∼3.8 Å is presented as an example of the use of the ABC-4D procedure.

  18. Single-particle cryo-electron microscopy of Rift Valley fever virus.

    Science.gov (United States)

    Sherman, Michael B; Freiberg, Alexander N; Holbrook, Michael R; Watowich, Stanley J

    2009-04-25

    Rift Valley fever virus (RVFV; Bunyaviridae; Phlebovirus) is an emerging human and veterinary pathogen causing acute hepatitis in ruminants and has the potential to cause hemorrhagic fever in humans. We report a three-dimensional reconstruction of RVFV vaccine strain MP-12 (RVFV MP-12) by cryo-electron microcopy using icosahedral symmetry of individual virions. Although the genomic core of RVFV MP-12 is apparently poorly ordered, the glycoproteins on the virus surface are highly symmetric and arranged on a T=12 icosahedral lattice. Our RVFV MP-12 structure allowed clear identification of inter-capsomer contacts and definition of possible glycoprotein arrangements within capsomers. This structure provides a detailed model for phleboviruses, opens new avenues for high-resolution structural studies of the bunyavirus family, and aids the design of antiviral diagnostics and effective subunit vaccines.

  19. Single-particle cryo-electron microscopy of Rift Valley fever virus

    International Nuclear Information System (INIS)

    Sherman, Michael B.; Freiberg, Alexander N.; Holbrook, Michael R.; Watowich, Stanley J.

    2009-01-01

    Rift Valley fever virus (RVFV; Bunyaviridae; Phlebovirus) is an emerging human and veterinary pathogen causing acute hepatitis in ruminants and has the potential to cause hemorrhagic fever in humans. We report a three-dimensional reconstruction of RVFV vaccine strain MP-12 (RVFV MP-12) by cryo-electron microcopy using icosahedral symmetry of individual virions. Although the genomic core of RVFV MP-12 is apparently poorly ordered, the glycoproteins on the virus surface are highly symmetric and arranged on a T = 12 icosahedral lattice. Our RVFV MP-12 structure allowed clear identification of inter-capsomer contacts and definition of possible glycoprotein arrangements within capsomers. This structure provides a detailed model for phleboviruses, opens new avenues for high-resolution structural studies of the bunyavirus family, and aids the design of antiviral diagnostics and effective subunit vaccines.

  20. Chemical Structure, Ensemble and Single-Particle Spectroscopy of Thick-Shell InP-ZnSe Quantum Dots.

    Science.gov (United States)

    Reid, Kemar R; McBride, James R; Freymeyer, Nathaniel J; Thal, Lucas B; Rosenthal, Sandra J

    2018-02-14

    Thick-shell (>5 nm) InP-ZnSe colloidal quantum dots (QDs) grown by a continuous-injection shell growth process are reported. The growth of a thick crystalline shell is attributed to the high temperature of the growth process and the relatively low lattice mismatch between the InP core and ZnSe shell. In addition to a narrow ensemble photoluminescence (PL) line-width (∼40 nm), ensemble and single-particle emission dynamics measurements indicate that blinking and Auger recombination are reduced in these heterostructures. More specifically, high single-dot ON-times (>95%) were obtained for the core-shell QDs, and measured ensemble biexciton lifetimes, τ 2x ∼ 540 ps, represent a 7-fold increase compared to InP-ZnS QDs. Further, high-resolution energy dispersive X-ray (EDX) chemical maps directly show for the first time significant incorporation of indium into the shell of the InP-ZnSe QDs. Examination of the atomic structure of the thick-shell QDs by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) reveals structural defects in subpopulations of particles that may mitigate PL efficiencies (∼40% in ensemble), providing insight toward further synthetic refinement. These InP-ZnSe heterostructures represent progress toward fully cadmium-free QDs with superior photophysical properties important in biological labeling and other emission-based technologies.

  1. Determination of the ribosome structure to a resolution of 2.5 Å by single-particle cryo-EM.

    Science.gov (United States)

    Liu, Zheng; Gutierrez-Vargas, Cristina; Wei, Jia; Grassucci, Robert A; Sun, Ming; Espina, Noel; Madison-Antenucci, Susan; Tong, Liang; Frank, Joachim

    2017-01-01

    With the advance of new instruments and algorithms, and the accumulation of experience over decades, single-particle cryo-EM has become a pivotal part of structural biology. Recently, we determined the structure of a eukaryotic ribosome at 2.5 Å for the large subunit. The ribosome was derived from Trypanosoma cruzi, the protozoan pathogen of Chagas disease. The high-resolution density map allowed us to discern a large number of unprecedented details including rRNA modifications, water molecules, and ions such as Mg 2+ and Zn 2+ . In this paper, we focus on the procedures for data collection, image processing, and modeling, with particular emphasis on factors that contributed to the attainment of high resolution. The methods described here are readily applicable to other macromolecules for high-resolution reconstruction by single-particle cryo-EM. © 2016 The Protein Society.

  2. Visualizing a complete Siphoviridae member by single-particle electron microscopy

    DEFF Research Database (Denmark)

    Bebeacua, Cecilia; Lai, Livia; Vegge, Christina Skovgaard

    2013-01-01

    -1 (P335 species) and propose a composite EM model of this gigantic molecular machine. Our results suggest conservation of structural proteins among tailed phages and add to the growing body of evidence pointing to a common evolutionary origin for these virions. Finally, we propose that host adsorption...

  3. Investigation of the single Particle Structure of the neutron-rich Sodium Isotopes $^{27-31}\\!$Na

    CERN Multimedia

    2002-01-01

    We propose to study the single particle structure of the neutron-rich isotopes $^{27-31}\\!$Na. These isotopes will be investigated via neutron pickup reactions in inverse kinematics on a deuterium and a beryllium target. Scattered beam particles and transfer products are detected in a position sensitive detector located around 0$^\\circ$. De-excitation $\\gamma$-rays emitted after an excited state has been populated will be registered by the MINIBALL Germanium array. The results will shed new light on the structure of the neutron-rich sodium isotopes and especially on the region of strong deformation around the N=20 nucleus $^{31}\\!$Na.

  4. Parallel, distributed and GPU computing technologies in single-particle electron microscopy

    International Nuclear Information System (INIS)

    Schmeisser, Martin; Heisen, Burkhard C.; Luettich, Mario; Busche, Boris; Hauer, Florian; Koske, Tobias; Knauber, Karl-Heinz; Stark, Holger

    2009-01-01

    An introduction to the current paradigm shift towards concurrency in software. Most known methods for the determination of the structure of macromolecular complexes are limited or at least restricted at some point by their computational demands. Recent developments in information technology such as multicore, parallel and GPU processing can be used to overcome these limitations. In particular, graphics processing units (GPUs), which were originally developed for rendering real-time effects in computer games, are now ubiquitous and provide unprecedented computational power for scientific applications. Each parallel-processing paradigm alone can improve overall performance; the increased computational performance obtained by combining all paradigms, unleashing the full power of today’s technology, makes certain applications feasible that were previously virtually impossible. In this article, state-of-the-art paradigms are introduced, the tools and infrastructure needed to apply these paradigms are presented and a state-of-the-art infrastructure and solution strategy for moving scientific applications to the next generation of computer hardware is outlined

  5. Online single particle measurements of black carbon coatings, structure and optical properties

    Science.gov (United States)

    Allan, James; Liu, Dantong; Taylor, Jonathan; Flynn, Michael; Williams, Paul; Morgan, William; Whitehead, James; Alfarra, Rami; McFiggans, Gordon; Coe, Hugh

    2016-04-01

    The impacts of black carbon on meteorology and climate remain a major source of uncertainty, owing in part to the complex relationship between the bulk composition of the particulates and their optical properties. A particular complication stems from how light interacts with particles in response to the microphysical configuration and any 'coatings', i.e. non-black carbon material that is either co-emitted or subsequently obtained through atmospheric processing. This may cause the particle to more efficiently absorb or scatter light and may even change the sign of its radiative forcing potential. While much insight has been gained through measurements of bulk aerosol properties, either while suspended or after collection on a filter or impactor substrate, this does not provide a complete picture and thus may not adequately constrain the system. Here we present an overview of recent work to better constrain the properties of black carbon using online, in situ measurements of single particles, primarily using a Single Particle Soot Photometer (SP2). We have developed novel methods of inverting the data produced and combining the different metrics derived so as to give the most effective insights into black carbon sources, processes and properties. We have also used this measurement in conjunction with other instruments (sometimes in series) and used the data to challenge many commonly used models of optical properties such as core-shell Mie, Rayleigh-Debeye-Gans and effective medium. This work has been carried out in a variety of atmospheric environments and with laboratory-produced soots, e.g. from a diesel engine rig. Highlights include the finding that with real-world atmospheric aerosols, bulk optical measurements may be insufficient to derive brown carbon parameters without detailed morphological data. We also show that the enhancement of absorption for both ambient and laboratory generated particles only occurs after the coating mass fraction reaches a certain

  6. Investigating single-particle structure in 26Na using the new SHARC array

    International Nuclear Information System (INIS)

    Wilson, G.L.; Catford, W.N.; Diget, C.Aa.

    2015-01-01

    The changing of the nuclear shells for light, neutron-rich nuclei, and the single-particle nature of 26 Na, has been explored by studying 25 Na(d, p) 26 Na in inverse kinematics, using a beam of 25 Na ions at 5 MeV per nucleon, provided by the ISAC-II facility at TRIUMF, Vancouver. Charged particles were detected with a highly-segmented silicon array that surrounded the 0.5 mg/cm 2 (CD 2 ) n target. Gamma rays from the recoiling 26 Na nucleus were detected using eight Compton-suppressed HPGe clover detectors. Recoil tagging was provided by an in-beam scintillation foil, downstream of the germanium array. A novel technique of utilising pγ- and pγγ-gating to extract proton angular distributions from states populated close in energy was employed with success. New states in 26 Na that are populated directly have been identified, using γ-decay patterns. Shell model calculations for comparison to experimental results are ongoing, using different model bases. (author)

  7. Investigating Single-Particle Structure in 26Na Using the New SHARC Array

    Science.gov (United States)

    Wilson, G. L.; Catford, W. N.; Diget, C. Aa.; Orr, N. A.; Matta, A.; Hackman, G.; Williams, S. J.; Simpson, E. C.; Celik, I. C.; Achouri, N. L.; Adsley, P.; Al-Falou, H.; Ashley, R.; Austin, R. A. E.; Ball, G. C.; Blackmon, J. C.; Boston, A. J.; Boston, H. C.; Brown, S. M.; Cross, D. S.; Djongolov, M.; Drake, T. E.; Hager, U.; Fox, S. P.; Fulton, B. R.; Galinski, N.; Garnsworthy, A. B.; Jamieson, D.; Kanungo, R.; Leach, K.; Orce, J. N.; Pearson, C. J.; Porter-Peden, M.; Sarazin, F.; Sjue, S.; Smalley, D.; Sumithrarachchi, C.; Triambak, S.; Unsworth, C.; Wadsworth, R.

    The changing of the nuclear shells for light, neutron-rich nuclei, and the single-particle nature of 26Na, has been explored by studying 25Na(d, p)26Na in inverse kinematics, using a beam of 25Na ions at 5 MeV per nucleon, provided by the ISAC-II facility at TRIUMF, Vancouver. Charged particles were detected with a highly-segmented silicon array that surrounded the 0.5 mg/cm2 (CD2)n target. Gamma rays from the recoiling 26Na nucleus were detected using eight Compton-suppressed HPGe clover detectors. Recoil tagging was provided by an in-beam scintillation foil, downstream of the germanium array. A novel technique of utilising pγ- and pγγ-gating to extract proton angular distributions from states populated close in energy was employed with success. New states in 26Na that are populated directly have been identified, using γ-decay patterns. Shell model calculations for comparison to experimental results are ongoing, using different model bases.

  8. Insight into the three-dimensional structure of maize chlorotic mottle virus revealed by Cryo-EM single particle analysis.

    Science.gov (United States)

    Wang, Chun-Yan; Zhang, Qin-Fen; Gao, Yuan-Zhu; Zhou, Xue-Ping; Ji, Gang; Huang, Xiao-Jun; Hong, Jian; Zhang, Chuan-Xi

    2015-11-01

    Maize chlorotic mottle virus (MCMV) is the only member of the Machlomovirus genus in the family Tombusviridae. Here, we obtained the Cryo-EM structure of MCMV by single particle analysis with most local resolution at approximately 4 Å. The Cα backbone was built based on residues with bulky side chains. The resolved C-terminus of the capsid protein subunit and obvious openings at the 2-fold axis demonstrated the compactness of the asymmetric unit, which indicates an important role in the stability of MCMV. The Asp116 residue from each subunit around the 5-fold and 3-fold axes contributed to the negative charges in the centers of the pentamers and hexamers, which might serve as a solid barrier against the leakage of genomic RNA. Finally, the loops most exposed on the surface were analyzed and are proposed to be potential functional sites related to MCMV transmission. Copyright © 2015 Elsevier Inc. All rights reserved.

  9. Structure, single-particle and many-particle coefficients of Lennard ...

    Indian Academy of Sciences (India)

    The dynamics of atomic pairs in the short-time regime in liquid aluminium may be said to be governed by the potential of mean force, which depends on the static structure of liquid Al at all investigated temperatures. A polynomial dependence of on density and temperature was observed in contradiction to Arrhenius law.

  10. Structure, single-particle and many-particle coefficients of Lennard ...

    Indian Academy of Sciences (India)

    through migrations of atoms from the first shell in the pair distribution function. The dynamics of atomic pairs in the short-time regime in liquid aluminium may be said to be governed by the potential of mean force, which depends on the static structure of liquid Al at all investigated temperatures. A polynomial dependence of D ...

  11. Single-particle effects in fine structure of super-asymmetric fission

    International Nuclear Information System (INIS)

    Mirea, M.

    1999-01-01

    Energy spectrum measurements concerning the 14 C decay from 223 Ra revealed a fine structure with an intense branch on the excited state of the daughter 209 Pb. Apart the great number of microscopic--macroscopic attempts of different authors in describing this behavior (compiled recently), this phenomenon was explained quantitatively using the Landau--Zener effect, i.e., the promotion mechanism of a unpaired nucleon between two levels characterised by the same quantum numbers connected to some symmetries of the nuclear system in the region where an avoided level crossing is exhibited. The adiabatic levels during the super-asymmetric fission process were determined with a new version of the two--centre shell model especially constructed for very large mass--asymmetries. The half--lives are obtained in the framework of the Wentzel--Kramers--Brillouin approximation. The amount of the variation of the barrier height in the excited channels was estimated accounting the specialization energy which can be interpreted as the excess of the energy of a nucleon with a given spin over the energy for the same spin nucleon state of lowest energy. It is evidenced that the fine structure of cluster decay is due to two competitive effects: the Landau--Zener effect which enhances the probability to have an excited daughter in the final channel and the specialization energy which increases the potential barrier and therefore leads to a diminution of the penetrability. This formalism was used for predictions of the fine structure in the case of 14 C decay of 225 Ac and to explain the fine structure of alpha decay. (author)

  12. Effect of particle shape and structure on the results of single-particle light-scattering size analysis.

    Science.gov (United States)

    Umhauer, H; Bottlinger, M

    1991-11-20

    To evaluate quantitatively the influence exerted by the shape and structure of nonspherical, nonideal particles on the results of single-particle scattered-light size analysis, measurements were conducted with individual particles of different materials (glass, limestone, and quartz). For this purpose, the particles were suspended in an electrodynamic balance and repeatedly passed through the analyzer's measuring volume with a continually changing random orientation. The scattered-light signal spectra thus obtained specify the probability with which a certain pulse height is induced when the particle passes once through the measuring volume at a given coincidental orientation. The spectra reflect the material-characteristic influence. They allow the loss of resolution of common scattered-light size analyses to be assessed and algorithms (matrices) to be compiled with which the shape and structure influence may be mathematically eliminated. Because a shape and structure independent size parameter is also determined from the individual particles, exact calibration curves can be derived in which the shape and structure influence are incorporated.

  13. Single particle electron microscopy analysis of the bovine anion exchanger 1 reveals a flexible linker connecting the cytoplasmic and membrane domains.

    Directory of Open Access Journals (Sweden)

    Jiansen Jiang

    Full Text Available Anion exchanger 1 (AE1 is the major erythrocyte membrane protein that mediates chloride/bicarbonate exchange across the erythrocyte membrane facilitating CO₂ transport by the blood, and anchors the plasma membrane to the spectrin-based cytoskeleton. This multi-protein cytoskeletal complex plays an important role in erythrocyte elasticity and membrane stability. An in-frame AE1 deletion of nine amino acids in the cytoplasmic domain in a proximity to the membrane domain results in a marked increase in membrane rigidity and ovalocytic red cells in the disease Southeast Asian Ovalocytosis (SAO. We hypothesized that AE1 has a flexible region connecting the cytoplasmic and membrane domains, which is partially deleted in SAO, thus causing the loss of erythrocyte elasticity. To explore this hypothesis, we developed a new non-denaturing method of AE1 purification from bovine erythrocyte membranes. A three-dimensional (3D structure of bovine AE1 at 2.4 nm resolution was obtained by negative staining electron microscopy, orthogonal tilt reconstruction and single particle analysis. The cytoplasmic and membrane domains are connected by two parallel linkers. Image classification demonstrated substantial flexibility in the linker region. We propose a mechanism whereby flexibility of the linker region plays a critical role in regulating red cell elasticity.

  14. Molecular dynamics simulations of the structure and single-particle dynamics of mixtures of divalent salts and ionic liquids

    Science.gov (United States)

    Gómez-González, Víctor; Docampo-Álvarez, Borja; Cabeza, Oscar; Fedorov, Maxim; Lynden-Bell, Ruth M.; Gallego, Luis J.; Varela, Luis M.

    2015-09-01

    We report a molecular dynamics study of the structure and single-particle dynamics of mixtures of a protic (ethylammonium nitrate) and an aprotic (1-butyl-3-methylimidazolium hexaflurophosphate [BMIM][PF6]) room-temperature ionic liquids doped with magnesium and calcium salts with a common anion at 298.15 K and 1 atm. The solvation of these divalent cations in dense ionic environments is analyzed by means of apparent molar volumes of the mixtures, radial distribution functions, and coordination numbers. For the protic mixtures, the effect of salt concentration on the network of hydrogen bonds is also considered. Moreover, single-particle dynamics of the salt cations is studied by means of their velocity autocorrelation functions and vibrational densities of states, explicitly analyzing the influence of salt concentration, and cation charge and mass on these magnitudes. The effect of the valency of the salt cation on these properties is considered comparing the results with those for the corresponding mixtures with lithium salts. We found that the main structural and dynamic features of the local solvation of divalent cations in ionic liquids are similar to those of monovalent salts, with cations being localized in the polar nanoregions of the bulk mixture coordinated in monodentate and bidentate coordination modes by the [NO3]- and [PF6]- anions. However, stronger electrostatic correlations of these polar nanoregions than in mixtures with salts with monovalent cations are found. The vibrational modes of the ionic liquid (IL) are seen to be scarcely affected by the addition of the salt, and the effect of mass and charge on the vibrational densities of states of the dissolved cations is reported. Cation mass is seen to exert a deeper influence than charge on the low-frequency vibrational spectra, giving a red shift of the vibrational modes and a virtual suppression of the higher energy vibrational modes for the heavier Ca2+ cations. No qualitative difference with

  15. Simulations of single-particle imaging of hydrated proteins with x-ray free-electron lasers

    Science.gov (United States)

    Fortmann-Grote, C.; Bielecki, J.; Jurek, Z.; Santra, R.; Ziaja-Motyka, B.; Mancuso, A. P.

    2017-08-01

    We employ start-to-end simulations to model coherent diffractive imaging of single biomolecules using x-ray free electron lasers. This technique is expected to yield new structural information about biologically relevant macromolecules thanks to the ability to study the isolated sample in its natural environment as opposed to crystallized or cryogenic samples. The effect of the solvent on the diffraction pattern and interpretability of the data is an open question. We present first results of calculations where the solvent is taken into account explicitly. They were performed with a molecular dynamics scheme for a sample consisting of a protein and a hydration layer of varying thickness. Through R-factor analysis of the simulated diffraction patterns from hydrated samples, we show that the scattering background from realistic hydration layers of up to 3 Å thickness presents no obstacle for the resolution of molecular structures at the sub-nm level.

  16. Effect of Structural Heterogeneity in Chemical Composition on Online Single-Particle Mass Spectrometry Analysis of Sea Spray Aerosol Particles.

    Science.gov (United States)

    Sultana, Camille M; Collins, Douglas B; Prather, Kimberly A

    2017-04-04

    Knowledge of the surface composition of sea spray aerosols (SSA) is critical for understanding and predicting climate-relevant impacts. Offline microscopy and spectroscopy studies have shown that dry supermicron SSA tend to be spatially heterogeneous particles with sodium- and chloride-rich cores surrounded by organic enriched surface layers containing minor inorganic seawater components such as magnesium and calcium. At the same time, single-particle mass spectrometry reveals several different mass spectral ion patterns, suggesting that there may be a number of chemically distinct particle types. This study investigates factors controlling single particle mass spectra of nascent supermicron SSA. Depth profiling experiments conducted on SSA generated by a fritted bubbler and total ion intensity analysis of SSA generated by a marine aerosol reference tank were compared with observations of ambient SSA observed at two coastal locations. Analysis of SSA produced by utilizing controlled laboratory methods reveals that single-particle mass spectra with weak sodium ion signals can be produced by the desorption of the surface of typical dry SSA particles composed of salt cores and organic-rich coatings. Thus, this lab-based study for the first time unifies findings from offline and online measurements as well as lab and field studies of the SSA particle-mixing state.

  17. Octupole deformation in neutron-rich actinides and superheavy nuclei and the role of nodal structure of single-particle wavefunctions in extremely deformed structures of light nuclei

    Science.gov (United States)

    Afanasjev, A. V.; Abusara, H.; Agbemava, S. E.

    2018-03-01

    Octupole deformed shapes in neutron-rich actinides and superheavy nuclei as well as extremely deformed shapes of the N∼ Z light nuclei have been investigated within the framework of covariant density functional theory. We confirmed the presence of new region of octupole deformation in neutron-rich actinides with the center around Z∼ 96,N∼ 196 but our calculations do not predict octupole deformation in the ground states of superheavy Z≥slant 108 nuclei. As exemplified by the study of 36Ar, the nodal structure of the wavefunction of occupied single-particle orbitals in extremely deformed structures allows to understand the formation of the α-clusters in very light nuclei, the suppression of the α-clusterization with the increase of mass number, the formation of ellipsoidal mean-field type structures and nuclear molecules.

  18. Simple convergent-nozzle aerosol injector for single-particle diffractive imaging with X-ray free-electron lasers

    Directory of Open Access Journals (Sweden)

    R. A. Kirian

    2015-07-01

    Full Text Available A major challenge in high-resolution x-ray free-electron laser-based coherent diffractive imaging is the development of aerosol injectors that can efficiently deliver particles to the peak intensity of the focused X-ray beam. Here, we consider the use of a simple convergent-orifice nozzle for producing tightly focused beams of particles. Through optical imaging we show that 0.5 μm particles can be focused to a full-width at half maximum diameter of 4.2 μm, and we demonstrate the use of such a nozzle for injecting viruses into a micro-focused soft-X-ray FEL beam.

  19. Structure of the mycobacterial ESX-5 type VII secretion system membrane complex by single-particle analysis.

    Science.gov (United States)

    Beckham, Katherine S H; Ciccarelli, Luciano; Bunduc, Catalin M; Mertens, Haydyn D T; Ummels, Roy; Lugmayr, Wolfgang; Mayr, Julia; Rettel, Mandy; Savitski, Mikhail M; Svergun, Dmitri I; Bitter, Wilbert; Wilmanns, Matthias; Marlovits, Thomas C; Parret, Annabel H A; Houben, Edith N G

    2017-04-10

    Mycobacteria are characterized by their impermeable outer membrane, which is rich in mycolic acids 1 . To transport substrates across this complex cell envelope, mycobacteria rely on type VII (also known as ESX) secretion systems 2 . In Mycobacterium tuberculosis, these ESX systems are essential for growth and full virulence and therefore represent an attractive target for anti-tuberculosis drugs 3 . However, the molecular details underlying type VII secretion are largely unknown, due to a lack of structural information. Here, we report the molecular architecture of the ESX-5 membrane complex from Mycobacterium xenopi determined at 13 Å resolution by electron microscopy. The four core proteins of the ESX-5 complex (EccB 5 , EccC 5 , EccD 5 and EccE 5 ) assemble with equimolar stoichiometry into an oligomeric assembly that displays six-fold symmetry. This membrane-associated complex seems to be embedded exclusively in the inner membrane, which indicates that additional components are required to translocate substrates across the mycobacterial outer membrane. Furthermore, the extended cytosolic domains of the EccC ATPase, which interact with secretion effectors, are highly flexible, suggesting an as yet unseen mode of substrate interaction. Comparison of our results with known structures of other bacterial secretion systems demonstrates that the architecture of type VII secretion system is fundamentally different, suggesting an alternative secretion mechanism.

  20. Single-particle characterization of municipal solid waste (MSW) ash particles using low- Z particle electron probe X-ray microanalysis

    Science.gov (United States)

    Hwang, HeeJin; Ro, Chul-Un

    Environmentally benign treatment of municipal solid waste (MSW) ashes has been a worldwide issue since more countries are implementing incineration to reduce waste volume. A single-particle analytical technique, named low- Z particle electron probe X-ray microanalysis (low- Z particle EPMA) was applied to characterize MSW fly- and bottom-ash particle samples collected from two municipal incinerators in Korea. According to their chemical composition, many distinctive particle types were identified. For fly ash sample collected in one incinerator (sample S1), where lime slurry injection is used for acid-gas treatment, CaCO 3-containing particles (28.4%) are the most abundantly encountered, followed by carbonaceous (23.6%), SiO 2-containing (13.8%), NaCl-containing (13.1%), and iron-containing (10.5%) particles. For fly ash sample collected at the other incinerator (sample S2), NaCl-containing particles (40.4%) are the most abundantly encountered, followed by iron-containing (29.1%), carbonaceous (11.8%), CaCO 3-containing (2.2%), and SiO 2-containing (7.0%) particles. For bottom ash sample collected at one incinerator (sample S3), iron-containing particles (46.6%) are the most abundantly encountered, followed by CaCO 3-containing (17.3%), carbonaceous (16.6%), and Si and/or Al oxide-containing (15.8%) particles. For bottom ash sample collected in the other incinerator (sample S4), iron-containing particles (63.4%) are also the most abundantly encountered, followed by carbonaceous (14.0%), CaCO 3-containing (10.0%), and Si and/or Al oxide-containing (6.1%) particles. Chemical compositions of the two bottom ash samples are not much different compared to those of the two fly ash samples. It was demonstrated that the single-particle characterization using this low- Z particle EPMA technique provided detailed information on various types of chemical species in the MSW ash samples. In addition, the technique has advantage over conventional analytical techniques in the

  1. A single particle energies

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R. [Illinois Univ., Chicago, IL (United States). Dept. of Physics]|[Argonne National Lab., IL (United States); Usmani, Q.N.; Sami, M. [Jamia Millia Islamia, New Delhi (India). Dept. of Physics

    1993-09-01

    We consider the binding energies of {Lambda} hypernuclei (HN), in particular the single-particle (s.p.) energy data, which have been obtained for a wide range of HN with mass numbers A {le} 89 and for orbital angular momenta {ell}{sub {Lambda}} {le} 4. We briefly review some of the relevant properties of A hypernuclei. These are nuclei {sub {Lambda}}{sup A}Z with baryon number A in which a single {Lambda} hyperon (baryon number = 1) is bound to an ordinary nucleus {sup A}Z consisting of A - 1 nucleons = Z protons + N neutrons. The {Lambda} hyperon is neutral, has spin 1/2, strangeness S = {minus}1, isospin I = O and a mass M{sub {Lambda}} = 1116 MeV/c{sup 2}. Although the {Lambda} interacts with a nucleon, its interaction is only about half as strong as that between two nucleons, and thus very roughly V{sub {Lambda}N} {approx} 0.5 V{sub NN}. As a result, the two-body {Lambda}N system is unbound, and the lightest bound HN is the three-body hypertriton {sub {Lambda}}{sup 3}H in which the {Lambda} is bound to a deuteron with the {Lambda}-d separation energy being only {approx} 0.1 MeV corresponding to an exponential tail of radius {approx} 15 fm! In strong interactions the strangeness S is of course conserved, and the {Lambda} is distinct from the nucleons. In a HN strangeness changes only in the weak decays of the {Lambda} which can decay either via ``free`` pionic decay {Lambda} {yields} N + {pi} or via induced decay {Lambda} + N {yields} N + N which is only possible in the presence of nucleons. Because of the small energy release the pionic decay is strongly suppressed in all but the lightest HN and the induced decay dominates. However, the weak decay lifetime {approx} 10{sup {minus}10}s is in fact close to the lifetime of a free {Lambda}. Since this is much longer than the strong interaction time {approx} 10{sup {minus}22}s we can ignore the weak interactions when considering the binding of HN, just as for ordinary nuclei.

  2. A single particle energies

    International Nuclear Information System (INIS)

    Bodmer, A.R.; Usmani, Q.N.; Sami, M.

    1993-01-01

    We consider the binding energies of Λ hypernuclei (HN), in particular the single-particle (s.p.) energy data, which have been obtained for a wide range of HN with mass numbers A ≤ 89 and for orbital angular momenta ell Λ ≤ 4. We briefly review some of the relevant properties of A hypernuclei. These are nuclei Λ A Z with baryon number A in which a single Λ hyperon (baryon number = 1) is bound to an ordinary nucleus A Z consisting of A - 1 nucleons = Z protons + N neutrons. The Λ hyperon is neutral, has spin 1/2, strangeness S = -1, isospin I = O and a mass M Λ = 1116 MeV/c 2 . Although the Λ interacts with a nucleon, its interaction is only about half as strong as that between two nucleons, and thus very roughly V ΛN ∼ 0.5 V NN . As a result, the two-body ΛN system is unbound, and the lightest bound HN is the three-body hypertriton Λ 3 H in which the Λ is bound to a deuteron with the Λ-d separation energy being only ∼ 0.1 MeV corresponding to an exponential tail of radius ∼ 15 fm exclamation point In strong interactions the strangeness S is of course conserved, and the Λ is distinct from the nucleons. In a HN strangeness changes only in the weak decays of the Λ which can decay either via ''free'' pionic decay Λ → N + π or via induced decay Λ + N → N + N which is only possible in the presence of nucleons. Because of the small energy release the pionic decay is strongly suppressed in all but the lightest HN and the induced decay dominates. However, the weak decay lifetime ∼ 10 -10 s is in fact close to the lifetime of a free Λ. Since this is much longer than the strong interaction time ∼ 10 -22 s we can ignore the weak interactions when considering the binding of HN, just as for ordinary nuclei

  3. Simulation of Single Particle Displacement Damage in Silicon – Part II: Generation and Long-Time Relaxation of Damage Structure

    OpenAIRE

    Jay , Antoine; Raine , Melanie; Richard , Nicolas; Mousseau , Normand; Goiffon , Vincent; Hémeryck , Anne; Magnan , Pierre

    2017-01-01

    International audience; A statistical study of displacement cascades induced by silicon Primary Knock-on Atoms (PKA) in bulk silicon is performed by running a large number of molecular dynamics (MD) simulations. The choice of the PKA species and energy varying from 1 to 100 keV comes from a previous particle-matter simulation [1]. The electronic stopping power missing in standard MD simulations is here taken into account using the Two Temperature Model (TTM). This prevents from overestimating...

  4. Single-particle dispersion in compressible turbulence

    Science.gov (United States)

    Zhang, Qingqing; Xiao, Zuoli

    2018-04-01

    Single-particle dispersion statistics in compressible box turbulence are studied using direct numerical simulation. Focus is placed on the detailed discussion of effects of the particle Stokes number and turbulent Mach number, as well as the forcing type. When solenoidal forcing is adopted, it is found that the single-particle dispersion undergoes a transition from the ballistic regime at short times to the diffusive regime at long times, in agreement with Taylor's particle dispersion argument. The strongest dispersion of heavy particles is announced when the Stokes number is of order 1, which is similar to the scenario in incompressible turbulence. The dispersion tends to be suppressed as the Mach number increases. When hybrid solenoidal and compressive forcing at a ratio of 1/2 is employed, the flow field shows apparent anisotropic property, characterized by the appearance of large shock wave structures. Accordingly, the single-particle dispersion shows extremely different behavior from the solenoidal forcing case.

  5. Particle segmentation algorithm for flexible single particle reconstruction.

    Science.gov (United States)

    Zhou, Qiang; Zhou, Niyun; Wang, Hong-Wei

    2017-01-01

    As single particle cryo-electron microscopy has evolved to a new era of atomic resolution, sample heterogeneity still imposes a major limit to the resolution of many macromolecular complexes, especially those with continuous conformational flexibility. Here, we describe a particle segmentation algorithm towards solving structures of molecules composed of several parts that are relatively flexible with each other. In this algorithm, the different parts of a target molecule are segmented from raw images according to their alignment information obtained from a preliminary 3D reconstruction and are subjected to single particle processing in an iterative manner. This algorithm was tested on both simulated and experimental data and showed improvement of 3D reconstruction resolution of each segmented part of the molecule than that of the entire molecule.

  6. Gold nanoparticles with tipped surface structures as substrates for single-particle surface-enhanced Raman spectroscopy: concave nanocubes, nanotrisoctahedra, and nanostars.

    Science.gov (United States)

    Zhang, Qingfeng; Large, Nicolas; Wang, Hui

    2014-10-08

    We demonstrate that Au nanoparticles with tipped surface structures, such as concave nanocubes, nanotrisoctahedra, and nanostars, possess size-dependent tunable plasmon resonances and intense near-field enhancements exploitable for single-particle surface-enhanced Raman spectroscopy (spSERS) under near-infrared excitation. We report a robust seed-mediated growth method for the selective fabrication of Au concave nanocubes, nanotrisoctahedra, and nanostars with fine-controlled particle sizes and narrow size distributions. Through tight control over particle sizes, the plasmon resonances of the nanoparticles can be fine-tuned over a broad spectral range with respect to the excitation laser, allowing us to systematically quantify the SERS enhancements on individual nanoparticles as a function of particle size for each particle geometry. Understanding of the geometry-dependent plasmonic characteristics and SERS activities of the nanoparticles is further enhanced by finite-difference time-domain (FDTD) calculations. Our results clearly show that strong SERS enhancements can be obtained and further optimized on individual Au nanoparticles with nanoengineered "hot spots" on their tipped surfaces when the plasmon resonances of the nanoparticles are tuned to the optimal spectral regions with respect to the excitation laser wavelength. Using tunable plasmonic nanoparticles with tipped surface structures as substrates for spSERS represents a highly promising and feasible approach to the optimization of SERS-based sensing and imaging applications.

  7. Single-particle cryo-EM at crystallographic resolution

    Science.gov (United States)

    Cheng, Yifan

    2015-01-01

    Until only a few years ago, single-particle electron cryo-microscopy (cryo-EM) was usually not the first choice for many structural biologists due to its limited resolution in the range of nanometer to subnanometer. Now, this method rivals X-ray crystallography in terms of resolution and can be used to determine atomic structures of macromolecules that are either refractory to crystallization or difficult to crystallize in specific functional states. In this review, I discuss the recent breakthroughs in both hardware and software that transformed cryo-microscopy, enabling understanding of complex biomolecules and their functions at atomic level. PMID:25910205

  8. Determination of and evidence for non-core-shell structure of particles containing black carbon using the Single-Particle Soot Photometer (SP2)

    Science.gov (United States)

    Sedlacek, Arthur J., III; Lewis, Ernie R.; Kleinman, Lawrence; Xu, Jianzhong; Zhang, Qi

    2012-03-01

    The large uncertainty associated with black carbon (BC) direct forcing is due, in part, to the dependence of light absorption of BC-containing particles on the position of the BC within the particle. It is predicted that this absorption will be greatest for an idealized core-shell configuration in which the BC is a sphere at the center of the particle whereas much less absorption should be observed for particles in which the BC is located near or on the surface. Such microphysical information on BC-containing particles has previously been provided only by labor-intensive microscopy techniques, thus often requiring that climate modelers make assumptions about the location of the BC within the particle that are based more on mathematical simplicity than physical reality. The present paper describes a novel analysis method that utilizes the temporal behavior of the scattering and incandescence signals from individual particles containing refractory BC (rBC) measured by the Single-Particle Soot Photometer (SP2) to distinguish particles with rBC near the surface from those that have structures more closely resembling the core-shell configuration. This approach permits collection of a high-time-resolution data set of the fraction of rBC-containing particles with rBC near the surface. By application of this method to a plume containing tracers for biomass burning, it was determined that this fraction was greater than 60%. Such a data set will not only provide previously unavailable information to the climate modeling community, allowing greater accuracy in calculating rBC radiative forcing, but also will yield insight into aerosol processes.

  9. Removal of vesicle structures from transmission electron microscope images

    DEFF Research Database (Denmark)

    Jensen, Katrine Hommelhoff; Sigworth, Fred J.; Brandt, Sami Sebastian

    2016-01-01

    In this paper, we address the problem of imaging membrane proteins for single-particle cryo-electron microscopy reconstruction of the isolated protein structure. More precisely, we propose a method for learning and removing the interfering vesicle signals from the micrograph, prior to reconstruct...

  10. Field calculations, single-particle tracking, and beam dynamics with space charge in the electron lens for the Fermilab Integrable Optics Test Accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Noll, Daniel [Goethe Univ., Frankfurt (Germany); Stancari, Giulio [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)

    2015-11-17

    An electron lens is planned for the Fermilab Integrable Optics Test Accelerator as a nonlinear element for integrable dynamics, as an electron cooler, and as an electron trap to study space-charge compensation in rings. We present the main design principles and constraints for nonlinear integrable optics. A magnetic configuration of the solenoids and of the toroidal section is laid out. Singleparticle tracking is used to optimize the electron path. Electron beam dynamics at high intensity is calculated with a particle-in-cell code to estimate current limits, profile distortions, and the effects on the circulating beam. In the conclusions, we summarize the main findings and list directions for further work.

  11. Single Particle Entropy in Heated Nuclei

    International Nuclear Information System (INIS)

    Guttormsen, M.; Chankova, R.; Hjorth-Jensen, M.; Rekstad, J.; Siem, S.; Sunde, A. C.; Syed, N. U. H.; Agvaanluvsan, U.; Schiller, A.; Voinov, A.

    2006-01-01

    The thermal motion of single particles represents the largest contribution to level density (or entropy) in atomic nuclei. The concept of single particle entropy is presented and shown to be an approximate extensive (additive) quantity for mid-shell nuclei. A few applications of single particle entropy are demonstrated

  12. High resolution single particle refinement in EMAN2.1.

    Science.gov (United States)

    Bell, James M; Chen, Muyuan; Baldwin, Philip R; Ludtke, Steven J

    2016-05-01

    EMAN2.1 is a complete image processing suite for quantitative analysis of grayscale images, with a primary focus on transmission electron microscopy, with complete workflows for performing high resolution single particle reconstruction, 2-D and 3-D heterogeneity analysis, random conical tilt reconstruction and subtomogram averaging, among other tasks. In this manuscript we provide the first detailed description of the high resolution single particle analysis pipeline and the philosophy behind its approach to the reconstruction problem. High resolution refinement is a fully automated process, and involves an advanced set of heuristics to select optimal algorithms for each specific refinement task. A gold standard FSC is produced automatically as part of refinement, providing a robust resolution estimate for the final map, and this is used to optimally filter the final CTF phase and amplitude corrected structure. Additional methods are in-place to reduce model bias during refinement, and to permit cross-validation using other computational methods. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. Single particle tomography in EMAN2.

    Science.gov (United States)

    Galaz-Montoya, Jesús G; Flanagan, John; Schmid, Michael F; Ludtke, Steven J

    2015-06-01

    Single particle tomography (SPT or subtomogram averaging) offers a powerful alternative to traditional 2-D single particle reconstruction for studying conformationally or compositionally heterogeneous macromolecules. It can also provide direct observation (without labeling or staining) of complexes inside cells at nanometer resolution. The development of computational methods and tools for SPT remains an area of active research. Here we present the EMAN2.1 SPT toolbox, which offers a full SPT processing pipeline, from particle picking to post-alignment analysis of subtomogram averages, automating most steps. Different algorithm combinations can be applied at each step, providing versatility and allowing for procedural cross-testing and specimen-specific strategies. Alignment methods include all-vs-all, binary tree, iterative single-model refinement, multiple-model refinement, and self-symmetry alignment. An efficient angular search, Graphic Processing Unit (GPU) acceleration and both threaded and distributed parallelism are provided to speed up processing. Finally, automated simulations, per particle reconstruction of subtiltseries, and per-particle Contrast Transfer Function (CTF) correction have been implemented. Processing examples using both real and simulated data are shown for several structures. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. Damping of unbound single-particle modes

    International Nuclear Information System (INIS)

    Fortier, S.; Beaumel, D.; Gales, S.; Guillot, J.; Langevin-Joliot, H.; Laurent, H.; Maison, J.M.; Bordewijk, J.; Brandenburg, S.; Krasznahorkay, A.; Crawley, G.M.; Massolo, C.P.; Renteria, M.; Khendriche, A.

    1995-01-01

    The (α, 3 He-n) reaction has been investigated at 120 MeV incident energy on 64 Ni, 90 Zr, and 120 Sn target nuclei. Neutrons in coincidence with 3 He particles emitted at 0 degree were detected using the multidetector array EDEN, in order to get information about the decay of single-particle states embedded in the (α, 3 He) continuum. Neutron angular correlations, multiplicity values, and branching ratios to low-lying states of the final nuclei have been compared with the predictions of the statistical decay model. Evidence for a significant nonstatistical decay branch has been observed in the three nuclei below about 15 MeV excitation energy. Direct branching ratios in 91 Zr deduced from this analysis are compared with the predictions of two nuclear structure models. At higher excitation energy, the decay characteristics of the (α, 3 He) continuum are shown to be mainly statistical

  15. Scanning electron microscopy-energy dispersive X-ray spectrometry (SEM-EDX) and aerosol time-of-flight mass spectrometry (ATOFMS) single particle analysis of metallurgy plant emissions.

    Science.gov (United States)

    Arndt, J; Deboudt, K; Anderson, A; Blondel, A; Eliet, S; Flament, P; Fourmentin, M; Healy, R M; Savary, V; Setyan, A; Wenger, J C

    2016-03-01

    The chemical composition of single particles deposited on industrial filters located in three different chimneys of an iron-manganese (Fe-Mn) alloy manufacturing plant have been compared using aerosol time-of-flight mass spectrometry (ATOFMS) and scanning electron microscopy-energy dispersive X-ray spectrometry (SEM-EDX). Very similar types of particles were observed using both analytical techniques. Calcium-containing particles dominated in the firing area of the sintering unit, Mn and/or Al-bearing particles were observed at the cooling area of the sintering unit, while Mn-containing particles were dominant at the smelting unit. SEM-EDX analysis of particles collected downstream of the industrial filters showed that the composition of the particles emitted from the chimneys is very similar to those collected on the filters. ATOFMS analysis of ore samples was also performed to identify particulate emissions that could be generated by wind erosion and manual activities. Specific particle types have been identified for each emission source (chimneys and ore piles) and can be used as tracers for source apportionment of ambient PM measured in the vicinity of the industrial site. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Single particle labeling of RNA virus in live cells.

    Science.gov (United States)

    Liu, Xiaohui; Ouyang, Ting; Ouyang, Hongsheng; Ren, Linzhu

    2017-06-02

    Real-time and visual tracking of viral infection is crucial for elucidating the infectious and pathogenesis mechanisms. To track the virus successfully, an efficient labeling method is necessary. In this review, we first discuss the practical labeling techniques for virus tracking in live cells. We then describe the current knowledge of interactions between RNA viruses (especially influenza viruses, immunodeficiency viruses, and Flaviviruses) and host cellular structures, obtained using single particle labeling techniques combined with real-time fluorescence microscopy. Single particle labeling provides an easy system for understanding the RNA virus life cycle. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Single particle level scheme for alpha decay

    International Nuclear Information System (INIS)

    Mirea, M.

    1998-01-01

    The fine structure phenomenon in alpha decay was evidenced by Rosenblum. In this process the kinetic energy of the emitted particle has several determined values related to the structure of the parent and the daughter nucleus. The probability to find the daughter in a low lying state was considered strongly dependent on the spectroscopic factor defined as the square of overlap between the wave function of the parent in the ground state and the wave functions of the specific excited states of the daughter. This treatment provides a qualitative agreement with the experimental results if the variations of the penetrability between different excited states are neglected. Based on single particle structure during fission, a new formalism explained quantitatively the fine structure of the cluster decay. It was suggested that this formalism can be applied also to alpha decay. For this purpose, the first step is to construct the level scheme of this type of decay. Such a scheme, obtained with the super-asymmetric two-center potential, is plotted for the alpha decay of 223 Ra. It is interesting to note that, diabatically, the level with spin 3/2 emerging from 1i 11/2 (ground state of the parent) reaches an excited state of the daughter in agreement with the experiment. (author)

  18. Automatic CTF correction for single particles based upon multivariate statistical analysis of individual power spectra.

    Science.gov (United States)

    Sander, B; Golas, M M; Stark, H

    2003-06-01

    Three-dimensional electron cryomicroscopy of randomly oriented single particles is a method that is suitable for the determination of three-dimensional structures of macromolecular complexes at molecular resolution. However, the electron-microscopical projection images are modulated by a contrast transfer function (CTF) that prevents the calculation of three-dimensional reconstructions of biological complexes at high resolution from uncorrected images. We describe here an automated method for the accurate determination and correction of the CTF parameters defocus, twofold astigmatism and amplitude-contrast proportion from single-particle images. At the same time, the method allows the frequency-dependent signal decrease (B factor) and the non-convoluted background signal to be estimated. The method involves the classification of the power spectra of single-particle images into groups with similar CTF parameters; this is done by multivariate statistical analysis (MSA) and hierarchically ascending classification (HAC). Averaging over several power spectra generates class averages with enhanced signal-to-noise ratios. The correct CTF parameters can be deduced from these class averages by applying an iterative correlation procedure with theoretical CTF functions; they are then used to correct the raw images. Furthermore, the method enables the tilt axis of the sample holder to be determined and allows the elimination of individual poor-quality images that show high drift or charging effects.

  19. Single-particle characterization of summertime Antarctic aerosols collected at King George Island using quantitative energy-dispersive electron probe X-ray microanalysis and attenuated total reflection Fourier transform-infrared imaging techniques.

    Science.gov (United States)

    Maskey, Shila; Geng, Hong; Song, Young-Chul; Hwang, Heejin; Yoon, Young-Jun; Ahn, Kang-Ho; Ro, Chul-Un

    2011-08-01

    Single-particle characterization of Antarctic aerosols was performed to investigate the impact of marine biogenic sulfur species on the chemical compositions of sea-salt aerosols in the polar atmosphere. Quantitative energy-dispersive electron probe X-ray microanalysis was used to characterize 2900 individual particles in 10 sets of aerosol samples collected between March 12 and 16, 2009 at King Sejong Station, a Korean scientific research station located at King George Island in the Antarctic. Two size modes of particles, i.e., PM(2.5-10) and PM(1.0-2.5), were analyzed, and four types of particles were identified, with sulfur-containing sea-salt particles being the most abundant, followed by genuine sea-salt particles without sulfur species, iron-containing particles, and other species including CaCO(3)/CaMg(CO(3))(2), organic carbon, and aluminosilicates. When a sulfur-containing sea-salt particle showed an atomic concentration ratio of sulfur to sodium of >0.083 (seawater ratio), it is regarded as containing nonsea-salt sulfate (nss-SO(4)(2-)) and/or methanesulfonate (CH(3)SO(3)(-)), which was supported by attenuated total reflection Fourier transform-infrared imaging measurements. These internal mixture particles of sea-salt/CH(3)SO(3)(-)/SO(4)(2-) were very frequently encountered. As nitrate-containing particles were not encountered, and the air-masses for all of the samples originated from the Pacific Ocean (based on 5-day backward trajectories), the oxidation of dimethylsulfide (DMS) emitted from phytoplanktons in the ocean is most likely to be responsible for the formation of the mixed sea-salt/CH(3)SO(3)(-)/SO(4)(2-) particles.

  20. Damping of unbound single-particle modes

    Energy Technology Data Exchange (ETDEWEB)

    Fortier, S.; Beaumel, D.; Gales, S.; Guillot, J.; Langevin-Joliot, H.; Laurent, H.; Maison, J.M.; Bordewijk, J.; Brandenburg, S.; Krasznahorkay, A.; Crawley, G.M.; Massolo, C.P.; Renteria, M.; Khendriche, A. [Institut de Physique Nucleaire, IN2P3-CNRS, 91406 Orsay Cedex (France)]|[Kernfysisch Versneller Instituut, 9747 AA Groningen (Netherlands)]|[Nuclear Research Institute, Debrecen P.O. Box 51, H-4001 (Hungary)]|[NSCL, Michigan State University, East Lansing, Michigan 48824 (United States)]|[Dep. Fisica, Fac. Cs. Exactas, UNLP, CC Nio 67, 1900 La Plata (Argentina)]|[Institut de Sciences Exactes,Universite de Tizi-Ouzou, 15000 Tizi-Ouzou (Algeria)

    1995-11-01

    The ({alpha},{sup 3}He-{ital n}) reaction has been investigated at 120 MeV incident energy on {sup 64}Ni, {sup 90}Zr, and {sup 120}Sn target nuclei. Neutrons in coincidence with {sup 3}He particles emitted at 0{degree} were detected using the multidetector array EDEN, in order to get information about the decay of single-particle states embedded in the ({alpha},{sup 3}He) continuum. Neutron angular correlations, multiplicity values, and branching ratios to low-lying states of the final nuclei have been compared with the predictions of the statistical decay model. Evidence for a significant nonstatistical decay branch has been observed in the three nuclei below about 15 MeV excitation energy. Direct branching ratios in {sup 91}Zr deduced from this analysis are compared with the predictions of two nuclear structure models. At higher excitation energy, the decay characteristics of the ({alpha},{sup 3}He) continuum are shown to be mainly statistical.

  1. Single-particle cryo-EM-Improved ab initio 3D reconstruction with SIMPLE/PRIME.

    Science.gov (United States)

    Reboul, Cyril F; Eager, Michael; Elmlund, Dominika; Elmlund, Hans

    2018-01-01

    Cryogenic electron microscopy (cryo-EM) and single-particle analysis now enables the determination of high-resolution structures of macromolecular assemblies that have resisted X-ray crystallography and other approaches. We developed the SIMPLE open-source image-processing suite for analysing cryo-EM images of single-particles. A core component of SIMPLE is the probabilistic PRIME algorithm for identifying clusters of images in 2D and determine relative orientations of single-particle projections in 3D. Here, we extend our previous work on PRIME and introduce new stochastic optimization algorithms that improve the robustness of the approach. Our refined method for identification of homogeneous subsets of images in accurate register substantially improves the resolution of the cluster centers and of the ab initio 3D reconstructions derived from them. We now obtain maps with a resolution better than 10 Å by exclusively processing cluster centers. Excellent parallel code performance on over-the-counter laptops and CPU workstations is demonstrated. © 2017 The Protein Society.

  2. Dual color single particle tracking via nanobodies

    International Nuclear Information System (INIS)

    Albrecht, David; Winterflood, Christian M; Ewers, Helge

    2015-01-01

    Single particle tracking is a powerful tool to investigate the function of biological molecules by following their motion in space. However, the simultaneous tracking of two different species of molecules is still difficult to realize without compromising the length or density of trajectories, the localization accuracy or the simplicity of the assay. Here, we demonstrate a simple dual color single particle tracking assay using small, bright, high-affinity labeling via nanobodies of accessible targets with widely available instrumentation. We furthermore apply a ratiometric step-size analysis method to visualize differences in apparent membrane viscosity. (paper)

  3. Recognition and separation of single particles with size variation by statistical analysis of their images.

    Science.gov (United States)

    White, Helen E; Saibil, Helen R; Ignatiou, Athanasios; Orlova, Elena V

    2004-02-13

    Macromolecules may occupy conformations with structural differences that cannot be resolved biochemically. The separation of mixed molecular populations is a pressing problem in single-particle analysis. Until recently, the task of distinguishing small structural variations was intractable, but developments in cryo-electron microscopy hardware and software now make it possible to address this problem. We have developed a general strategy for recognizing and separating structures of variable size from cryo-electron micrographs of single particles. The method uses a combination of statistical analysis and projection matching to multiple models. Identification of size variations by multivariate statistical analysis was used to do an initial separation of the data and generate starting models by angular reconstitution. Refinement was performed using alternate projection matching to models and angular reconstitution of the separated subsets. The approach has been successful at intermediate resolution, taking it within range of resolving secondary structure elements of proteins. Analysis of simulated and real data sets is used to illustrate the problems encountered and possible solutions. The strategy developed was used to resolve the structures of two forms of a small heat shock protein (Hsp26) that vary slightly in diameter and subunit packing.

  4. Single Particle Orientation and Rotational Tracking (SPORT) in biophysical studies

    Science.gov (United States)

    Gu, Yan; Ha, Ji Won; Augspurger, Ashley E.; Chen, Kuangcai; Zhu, Shaobin; Fang, Ning

    2013-10-01

    The single particle orientation and rotational tracking (SPORT) techniques have seen rapid development in the past 5 years. Recent technical advances have greatly expanded the applicability of SPORT in biophysical studies. In this feature article, we survey the current development of SPORT and discuss its potential applications in biophysics, including cellular membrane processes and intracellular transport.The single particle orientation and rotational tracking (SPORT) techniques have seen rapid development in the past 5 years. Recent technical advances have greatly expanded the applicability of SPORT in biophysical studies. In this feature article, we survey the current development of SPORT and discuss its potential applications in biophysics, including cellular membrane processes and intracellular transport. Electronic supplementary information (ESI) available: Three supplementary movies and an experimental section. See DOI: 10.1039/c3nr02254d

  5. Single particle 3D reconstruction for 2D crystal images of membrane proteins.

    Science.gov (United States)

    Scherer, Sebastian; Arheit, Marcel; Kowal, Julia; Zeng, Xiangyan; Stahlberg, Henning

    2014-03-01

    In cases where ultra-flat cryo-preparations of well-ordered two-dimensional (2D) crystals are available, electron crystallography is a powerful method for the determination of the high-resolution structures of membrane and soluble proteins. However, crystal unbending and Fourier-filtering methods in electron crystallography three-dimensional (3D) image processing are generally limited in their performance for 2D crystals that are badly ordered or non-flat. Here we present a single particle image processing approach, which is implemented as an extension of the 2D crystallographic pipeline realized in the 2dx software package, for the determination of high-resolution 3D structures of membrane proteins. The algorithm presented, addresses the low single-to-noise ratio (SNR) of 2D crystal images by exploiting neighborhood correlation between adjacent proteins in the 2D crystal. Compared with conventional single particle processing for randomly oriented particles, the computational costs are greatly reduced due to the crystal-induced limited search space, which allows a much finer search space compared to classical single particle processing. To reduce the considerable computational costs, our software features a hybrid parallelization scheme for multi-CPU clusters and computer with high-end graphic processing units (GPUs). We successfully apply the new refinement method to the structure of the potassium channel MloK1. The calculated 3D reconstruction shows more structural details and contains less noise than the map obtained by conventional Fourier-filtering based processing of the same 2D crystal images. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

  6. Projection operator treatment of single particle resonances

    International Nuclear Information System (INIS)

    Lev, A.; Beres, W.P.

    1976-01-01

    A projection operator method is used to obtain the energy and width of a single particle resonance. The resonance energy is found without scanning. An example of the first g/sub 9/2/ neutron resonance in 40 Ca is given and compared with the traditional phase shift method. The results of both approaches are quite similar. 4 figures

  7. The probe rules in single particle tracking

    DEFF Research Database (Denmark)

    Clausen, Mathias P.; Lagerholm, B. Christoffer

    2011-01-01

    Single particle tracking (SPT) enables light microscopy at a sub-diffraction limited spatial resolution by a combination of imaging at low molecular labeling densities and computational image processing. SPT and related single molecule imaging techniques have found a rapidly expanded use within...

  8. Detection of isolated protein-bound metal ions by single-particle cryo-STEM.

    Science.gov (United States)

    Elad, Nadav; Bellapadrona, Giuliano; Houben, Lothar; Sagi, Irit; Elbaum, Michael

    2017-10-17

    Metal ions play essential roles in many aspects of biological chemistry. Detecting their presence and location in proteins and cells is important for understanding biological function. Conventional structural methods such as X-ray crystallography and cryo-transmission electron microscopy can identify metal atoms on protein only if the protein structure is solved to atomic resolution. We demonstrate here the detection of isolated atoms of Zn and Fe on ferritin, using cryogenic annular dark-field scanning transmission electron microscopy (cryo-STEM) coupled with single-particle 3D reconstructions. Zn atoms are found in a pattern that matches precisely their location at the ferroxidase sites determined earlier by X-ray crystallography. By contrast, the Fe distribution is smeared along an arc corresponding to the proposed path from the ferroxidase sites to the mineral nucleation sites along the twofold axes. In this case the single-particle reconstruction is interpreted as a probability distribution function based on the average of individual locations. These results establish conditions for detection of isolated metal atoms in the broader context of electron cryo-microscopy and tomography.

  9. Single-particle response function in finite nuclei

    International Nuclear Information System (INIS)

    Shlomo, S.; Texas A and M Univ., College Station

    1982-01-01

    I derive expressions for the single-particle response (structure) function S(E, q) and its sum rule, (Pauli blocking factor) P(q) = ∫ dE S(E, q), in terms of the Wiqner transforms (WTs) of the single-particle wave functions and the scattering probe sigma(q, r) and discuss the semi-classical phase-space interpretation of the results. For sigma(q, r) = esup(iq x r), I derive simple expressions for S(E, q) and P(q) for finite nuclei within the harmonic-oscillator model and compare the results with the well-known results of the Fermi-gas model. (orig.)

  10. Single-Particle Cryo-EM of the Ryanodine Receptor Channel in an Aqueous Environment.

    Science.gov (United States)

    Baker, Mariah R; Fan, Guizhen; Serysheva, Irina I

    2015-01-07

    Ryanodine receptors (RyRs) are tetrameric ligand-gated Ca(2+) release channels that are responsible for the increase of cytosolic Ca(2+) concentration leading to muscle contraction. Our current understanding of RyR channel gating and regulation is greatly limited due to the lack of a high-resolution structure of the channel protein. The enormous size and unwieldy shape of Ca(2+) release channels make X-ray or NMR methods difficult to apply for high-resolution structural analysis of the full-length functional channel. Single-particle electron cryo-microscopy (cryo-EM) is one of the only effective techniques for the study of such a large integral membrane protein and its molecular interactions. Despite recent developments in cryo-EM technologies and break-through single-particle cryo-EM studies of ion channels, cryospecimen preparation, particularly the presence of detergent in the buffer, remains the main impediment to obtaining atomic-resolution structures of ion channels and a multitude of other integral membrane protein complexes. In this review we will discuss properties of several detergents that have been successfully utilized in cryo-EM studies of ion channels and the emergence of the detergent alternative amphipol to stabilize ion channels for structure-function characterization. Future structural studies of challenging specimen like ion channels are likely to be facilitated by cryo-EM amenable detergents or alternative surfactants.

  11. Single-particle Schroedinger fluid. I. Formulation

    International Nuclear Information System (INIS)

    Kan, K.K.; Griffin, J.J.

    1976-01-01

    The problem of a single quantal particle moving in a time-dependent external potential well is formulated specifically to emphasize and develop the fluid dynamical aspects of the matter flow. This idealized problem, the single-particle Schroedinger fluid, is shown to exhibit already a remarkably rich variety of fluid dynamical features, including compressible flow and line vortices. It provides also a sufficient framework to encompass simultaneously various simplified fluidic models for nuclei which have earlier been postulated on an ad hoc basis, and to illuminate their underlying restrictions. Explicit solutions of the single-particle Schroedinger fluid problem are studied in the adiabatic limit for their mathematical and physical implications (especially regarding the collective kinetic energy). The basic generalizations for extension of the treatment to the many-body Schroedinger fluid are set forth

  12. electronic and structural investigations

    Indian Academy of Sciences (India)

    2018-03-30

    Mar 30, 2018 ... Indian Academy of Sciences https://doi.org/10.1007/s12034-018-1572-8. Milling effect on the photo-activated properties of TiO2 nanoparticles: electronic and structural investigations. YOUCEF MESSAI1,2, BERTRAND VILENO2,4, DAVID MARTEL3, PHILIPPE TUREK2,4 and. DJAMEL EDDINE MEKKI1,∗.

  13. Single particle closed orbits in Yukawa potential

    Science.gov (United States)

    Mukherjee, R.; Sounda, S.

    2018-02-01

    Orbit of a single particle moving under the Yukawa potential is studied and there exists precessing ellipse type orbits. The amount of precession can be tuned through the coupling parameter α. With a suitable choice of the coupling parameter; we get a closed bound orbit. In some cases few petals are observed which is possessed of a closed bound nature for suitably chosen coupling parameter. Threshold energy has also been calculated for bound orbits.

  14. Building the Nanoplasmonics Toolbox Through Shape Modeling and Single Particle Optical Studies

    Science.gov (United States)

    Ringe, Emilie

    Interest in nanotechnology is driven by unprecedented properties tailorability, achievable by controlling particle structure and composition. Unlike bulk components, minute changes in size and shape affect the optical and electronic properties of nanoparticles. Characterization of such structure-function relationships and better understanding of structure control mechanisms is crucial to the development of applications such as plasmonic sensors and devices. The objective of the current research is thus twofold: to theoretically predict and understand how shape is controlled by synthesis conditions, and to experimentally unravel, through single particle studies, how shape, composition, size, and surrounding environment affect plasmonic properties in noble metal particles. Quantitative, predictive rules and fundamental knowledge obtained from this research contributes to the "nanoplasmonics toolbox", a library designed to provide scientists and engineers the tools to create and optimize novel nanotechnology applications. In this dissertation, single particle approaches are developed and used to unravel the effects of size, shape, substrate, aggregation state and surrounding environment on the optical response of metallic nanoparticles. Ag and Au nanocubes on different substrates are first presented, followed by the discussion of the concept of plasmon length, a universal parameter to describe plasmon energy for a variety of particle shapes and plasmon modes. Plasmonic sensing (both refractive index sensing and surface-enhanced Raman spectroscopy) and polarization effects are then studied at the single particle level. In the last two Chapters, analytical shape models based on the Wulff construction provide unique modeling tools for alloy and kinetically grown nanoparticles. The former reveals a size-dependence of the shape of small alloy particles (such as those used in catalysis) because of surface segregation, while the latter uniquely models the shape of many

  15. Massively parallel unsupervised single-particle cryo-EM data clustering via statistical manifold learning.

    Science.gov (United States)

    Wu, Jiayi; Ma, Yong-Bei; Congdon, Charles; Brett, Bevin; Chen, Shuobing; Xu, Yaofang; Ouyang, Qi; Mao, Youdong

    2017-01-01

    Structural heterogeneity in single-particle cryo-electron microscopy (cryo-EM) data represents a major challenge for high-resolution structure determination. Unsupervised classification may serve as the first step in the assessment of structural heterogeneity. However, traditional algorithms for unsupervised classification, such as K-means clustering and maximum likelihood optimization, may classify images into wrong classes with decreasing signal-to-noise-ratio (SNR) in the image data, yet demand increased computational costs. Overcoming these limitations requires further development of clustering algorithms for high-performance cryo-EM data processing. Here we introduce an unsupervised single-particle clustering algorithm derived from a statistical manifold learning framework called generative topographic mapping (GTM). We show that unsupervised GTM clustering improves classification accuracy by about 40% in the absence of input references for data with lower SNRs. Applications to several experimental datasets suggest that our algorithm can detect subtle structural differences among classes via a hierarchical clustering strategy. After code optimization over a high-performance computing (HPC) environment, our software implementation was able to generate thousands of reference-free class averages within hours in a massively parallel fashion, which allows a significant improvement on ab initio 3D reconstruction and assists in the computational purification of homogeneous datasets for high-resolution visualization.

  16. Massively parallel unsupervised single-particle cryo-EM data clustering via statistical manifold learning

    Science.gov (United States)

    Wu, Jiayi; Ma, Yong-Bei; Congdon, Charles; Brett, Bevin; Chen, Shuobing; Xu, Yaofang; Ouyang, Qi

    2017-01-01

    Structural heterogeneity in single-particle cryo-electron microscopy (cryo-EM) data represents a major challenge for high-resolution structure determination. Unsupervised classification may serve as the first step in the assessment of structural heterogeneity. However, traditional algorithms for unsupervised classification, such as K-means clustering and maximum likelihood optimization, may classify images into wrong classes with decreasing signal-to-noise-ratio (SNR) in the image data, yet demand increased computational costs. Overcoming these limitations requires further development of clustering algorithms for high-performance cryo-EM data processing. Here we introduce an unsupervised single-particle clustering algorithm derived from a statistical manifold learning framework called generative topographic mapping (GTM). We show that unsupervised GTM clustering improves classification accuracy by about 40% in the absence of input references for data with lower SNRs. Applications to several experimental datasets suggest that our algorithm can detect subtle structural differences among classes via a hierarchical clustering strategy. After code optimization over a high-performance computing (HPC) environment, our software implementation was able to generate thousands of reference-free class averages within hours in a massively parallel fashion, which allows a significant improvement on ab initio 3D reconstruction and assists in the computational purification of homogeneous datasets for high-resolution visualization. PMID:28786986

  17. Massively parallel unsupervised single-particle cryo-EM data clustering via statistical manifold learning.

    Directory of Open Access Journals (Sweden)

    Jiayi Wu

    Full Text Available Structural heterogeneity in single-particle cryo-electron microscopy (cryo-EM data represents a major challenge for high-resolution structure determination. Unsupervised classification may serve as the first step in the assessment of structural heterogeneity. However, traditional algorithms for unsupervised classification, such as K-means clustering and maximum likelihood optimization, may classify images into wrong classes with decreasing signal-to-noise-ratio (SNR in the image data, yet demand increased computational costs. Overcoming these limitations requires further development of clustering algorithms for high-performance cryo-EM data processing. Here we introduce an unsupervised single-particle clustering algorithm derived from a statistical manifold learning framework called generative topographic mapping (GTM. We show that unsupervised GTM clustering improves classification accuracy by about 40% in the absence of input references for data with lower SNRs. Applications to several experimental datasets suggest that our algorithm can detect subtle structural differences among classes via a hierarchical clustering strategy. After code optimization over a high-performance computing (HPC environment, our software implementation was able to generate thousands of reference-free class averages within hours in a massively parallel fashion, which allows a significant improvement on ab initio 3D reconstruction and assists in the computational purification of homogeneous datasets for high-resolution visualization.

  18. EMHP: an accurate automated hole masking algorithm for single-particle cryo-EM image processing.

    Science.gov (United States)

    Berndsen, Zachary; Bowman, Charles; Jang, Haerin; Ward, Andrew B

    2017-12-01

    The Electron Microscopy Hole Punch (EMHP) is a streamlined suite of tools for quick assessment, sorting and hole masking of electron micrographs. With recent advances in single-particle electron cryo-microscopy (cryo-EM) data processing allowing for the rapid determination of protein structures using a smaller computational footprint, we saw the need for a fast and simple tool for data pre-processing that could run independent of existing high-performance computing (HPC) infrastructures. EMHP provides a data preprocessing platform in a small package that requires minimal python dependencies to function. https://www.bitbucket.org/chazbot/emhp Apache 2.0 License. bowman@scripps.edu. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

  19. Single-Particle States in $^{133}$Sn

    CERN Multimedia

    Huck, A

    2002-01-01

    % IS338 \\\\ \\\\ It is suggested to investigate the $\\beta^- $-decay of $^{133}$In and $^{134}$In in order to determine the single-particle states in $^{133}$Sn, which are so far unknown and needed for the shell-model description of the region close to $^{132}$Sn. Large hyper-pure Ge-detectors will be used for the $\\gamma$-ray spectroscopy. In the experiments with $^{134}$In, delayed neutrons in coincidence with $\\gamma$-rays from excited states in $^{133}$Sn provide the opportunity for a very selective detection of the states in question.

  20. Microorganism characterization by single particle mass spectrometry.

    Science.gov (United States)

    Russell, Scott C

    2009-01-01

    In recent years a major effort by several groups has been undertaken to identify bacteria by mass spectrometry at the single cell level. The intent of this review is to highlight the recent progress made in the application of single particle mass spectrometry to the analysis of microorganisms. A large portion of the review highlights improvements in the ionization and mass analysis of bio-aerosols, or particles that contain biologically relevant molecules such as peptides or proteins. While these are not direct applications to bacteria, the results have been central to a progression toward single cell mass spectrometry. Developments in single particle matrix-assisted laser desorption/ionization (MALDI) are summarized. Recent applications of aerosol laser desorption/ionization (LDI) to the analysis of single microorganisms are highlighted. Successful applications of off-line and on-the-fly aerosol MALDI to microorganism detection are discussed. Limitations to current approaches and necessary future achievements are also addressed. (c) 2009 Wiley Periodicals, Inc.

  1. Nanoscale three-dimensional single particle tracking.

    Science.gov (United States)

    Dupont, Aurélie; Lamb, Don C

    2011-11-01

    Single particle tracking (SPT) in biological systems is a quickly growing field. Many new technologies are being developed providing new tracking capabilities, which also lead to higher demands and expectations for SPT. Following a single biomolecule as it performs its function provides quantitative mechanistic information that cannot be obtained in classical ensemble methods. From the 3D trajectory, information is available over the diffusional behavior of the particle and precise position information can also be used to elucidate interactions of the tracked particle with its surroundings. Thus, three-dimensional (3D) SPT is a very valuable tool for investigating cellular processes. This review presents recent progress in 3D SPT, from image-based techniques toward more sophisticated feedback approaches. We focus mainly on the feedback technique known as orbital tracking. We present here a modified version of the original orbital tracking in which the intensities from two z-planes are simultaneously measured allowing a concomitant wide-field imaging. The system can track single particles with a precision down to 5 nm in the x-y plane and 7 nm in the axial direction. The capabilities of the system are demonstrated using single virus tracing to follow the infection pathway of Prototype Foamy Virus in living cells.

  2. Decay properties of high-lying single-particles modes

    Science.gov (United States)

    Beaumel, D.; Fortier, S.; Galès, S.; Guillot, J.; Langevin-Joliot, H.; Laurent, H.; Maison, J. M.; Vernotte, J.; Bordewijck, J.; Brandenburg, S.; Krasznahorkay, A.; Crawley, G. M.; Massolo, C. P.; Renteria, M.; Khendriche, A.

    1996-02-01

    The neutron decay of high-lying single-particle states in 64Ni, 90Zr, 120Sn and 208Pb excited by means of the (α, 3He) reaction has been investigated at 120 MeV incident energy using the multidetector EDEN. The characteristics of this reaction are studied using inclusive spectra and angular correlation analysis. The structure located between 11 and 15 MeV in 91Zr, and between 8 and 12 MeV excitation energy in 209Pb display large departures from a pure statistical decay. The corresponding non-statistical branching ratios are compared with the results of two theoretical calculations.

  3. The electronic structures of solids

    CERN Document Server

    Coles, B R

    2013-01-01

    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  4. Multiplex single particle analysis in microfluidics.

    Science.gov (United States)

    Dannhauser, D; Romeo, G; Causa, F; De Santo, I; Netti, P A

    2014-10-21

    A straightforward way to measure separated micrometric sized particles in microfluidic flow is reported. The light scattering profile (LSP) of each single particle is fully characterized by using a CMOS-camera based small angle light scattering (SALS) apparatus, ranging from 2° up to 30°. To ensure controlled particle passage through the incident laser, a viscoelastic 3D alignment effect by viscoelastic induced particle migration has been implemented in a simple and cost-effective microfluidic device. Different polystyrene particle sizes are measured in microfluidic flows and the obtained scattering signatures are matched with the Lorenz-Mie based scattering theory. The results confirm the possibility of using this apparatus for real multiplex particle analyses in microfluidic particle flows.

  5. Facilitating model reconstruction for single-particle scattering using small-angle X-ray scattering methods.

    Science.gov (United States)

    Ma, Shufen; Liu, Haiguang

    2016-04-01

    X-ray free-electron lasers generate intense femtosecond X-ray pulses, so that high-resolution structure determination becomes feasible from noncrystalline samples, such as single particles or single molecules. At the moment, the orientation of sample particles cannot be precisely controlled, and consequently the unknown orientation needs to be recovered using computational algorithms. This delays the model reconstruction until all the scattering patterns have been re-oriented, which often entails a long elapse of time and until the completion of the experiment. The scattering patterns from single particles or multiple particles can be summed to form a virtual powder diffraction pattern, and the low-resolution region, corresponding to the small-angle X-ray scattering (SAXS) regime, can be analysed using existing SAXS methods. This work presents a pipeline that converts single-particle data sets into SAXS data, from which real-time model reconstruction is achieved using the model retrieval approach implemented in the software package SASTBX [Liu, Hexemer & Zwart (2012). J. Appl. Cryst. 45 , 587-593]. To illustrate the applications, two case studies are presented with real experimental data sets collected at the Linac Coherent Light Source.

  6. Crystallographic and single-particle analyses of native- and nucleotide-bound forms of the cystic fibrosis transmembrane conductance regulator (CFTR) protein.

    Science.gov (United States)

    Awayn, N H; Rosenberg, M F; Kamis, A B; Aleksandrov, L A; Riordan, J R; Ford, R C

    2005-11-01

    Cystic fibrosis, one of the major human inherited diseases, is caused by defects in the CFTR (cystic fibrosis transmembrane conductance regulator), a cell-membrane protein. CFTR acts as a chloride channel which can be opened by ATP. Low-resolution structural studies of purified recombinant human CFTR are described in the present paper. Localization of the C-terminal decahistidine tag in CFTR was achieved by Ni2+-nitriloacetate nanogold labelling, followed by electron microscopy and single-particle analysis. The presence of the gold label appears to improve the single-particle-alignment procedure. Projection structures of CFTR from two-dimensional crystals analysed by electron crystallography displayed two alternative conformational states in the presence of nucleotide and nanogold, but only one form of the protein was observed in the quiescent (nucleotide-free) state.

  7. Reconstructing an icosahedral virus from single-particle diffraction experiments

    Science.gov (United States)

    Saldin, D. K.; Poon, H.-C.; Schwander, P.; Uddin, M.; Schmidt, M.

    2011-08-01

    The first experimental data from single-particle scattering experiments from free electron lasers (FELs) are now becoming available. The first such experiments are being performed on relatively large objects such as viruses, which produce relatively low-resolution, low-noise diffraction patterns in so-called ``diffract-and-destroy'' experiments. We describe a very simple test on the angular correlations of measured diffraction data to determine if the scattering is from an icosahedral particle. If this is confirmed, the efficient algorithm proposed can then combine diffraction data from multiple shots of particles in random unknown orientations to generate a full 3D image of the icosahedral particle. We demonstrate this with a simulation for the satellite tobacco necrosis virus (STNV), the atomic coordinates of whose asymmetric unit is given in Protein Data Bank entry 2BUK.

  8. Single particle raster image analysis of diffusion.

    Science.gov (United States)

    Longfils, M; Schuster, E; Lorén, N; Särkkä, A; Rudemo, M

    2017-04-01

    As a complement to the standard RICS method of analysing Raster Image Correlation Spectroscopy images with estimation of the image correlation function, we introduce the method SPRIA, Single Particle Raster Image Analysis. Here, we start by identifying individual particles and estimate the diffusion coefficient for each particle by a maximum likelihood method. Averaging over the particles gives a diffusion coefficient estimate for the whole image. In examples both with simulated and experimental data, we show that the new method gives accurate estimates. It also gives directly standard error estimates. The method should be possible to extend to study heterogeneous materials and systems of particles with varying diffusion coefficient, as demonstrated in a simple simulation example. A requirement for applying the SPRIA method is that the particle concentration is low enough so that we can identify the individual particles. We also describe a bootstrap method for estimating the standard error of standard RICS. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

  9. Reconstruction from limited single-particle diffraction data via simultaneous determination of state, orientation, intensity, and phase.

    Science.gov (United States)

    Donatelli, Jeffrey J; Sethian, James A; Zwart, Peter H

    2017-07-11

    Free-electron lasers now have the ability to collect X-ray diffraction patterns from individual molecules; however, each sample is delivered at unknown orientation and may be in one of several conformational states, each with a different molecular structure. Hit rates are often low, typically around 0.1%, limiting the number of useful images that can be collected. Determining accurate structural information requires classifying and orienting each image, accurately assembling them into a 3D diffraction intensity function, and determining missing phase information. Additionally, single particles typically scatter very few photons, leading to high image noise levels. We develop a multitiered iterative phasing algorithm to reconstruct structural information from single-particle diffraction data by simultaneously determining the states, orientations, intensities, phases, and underlying structure in a single iterative procedure. We leverage real-space constraints on the structure to help guide optimization and reconstruct underlying structure from very few images with excellent global convergence properties. We show that this approach can determine structural resolution beyond what is suggested by standard Shannon sampling arguments for ideal images and is also robust to noise.

  10. Decay properties of high-lying single-particles modes

    Energy Technology Data Exchange (ETDEWEB)

    Beaumel, D. [Institut de Physique Nucleaire, 91 - Orsay (France); Fortier, S. [Institut de Physique Nucleaire, 91 - Orsay (France); Gales, S. [Institut de Physique Nucleaire, 91 - Orsay (France); Guillot, J. [Institut de Physique Nucleaire, 91 - Orsay (France); Langevin-Joliot, H. [Institut de Physique Nucleaire, 91 - Orsay (France); Laurent, H. [Institut de Physique Nucleaire, 91 -Orsay (France); Maison, J.M. [Institut de Physique Nucleaire, 91 - Orsay (France); Vernotte, J. [Institut de Physique Nucleaire, 91 - Orsay (France); Bordewijck, J. [Kernfysisch Versneller Instituut, 9747 Groningen (Netherlands); Brandenburg, S. [Kernfysisch Versneller Instituut, 9747 Groningen (Netherlands); Krasznahorkay, A. [Kernfysisch Versneller Instituut, 9747 Groningen (Netherlands); Crawley, G.M. [NSCL, Michigan State University, East Lansing, MI 48824 (United States); Massolo, C.P. [Universitad Nacional de La Plata, 1900 La Plata (Argentina); Renteria, M. [Universitad Nacional de La Plata, 1900 La Plata (Argentina); Khendriche, A. [University of Tizi-Ouzou, Tizi-Ouzou (Algeria)

    1996-03-18

    The neutron decay of high-lying single-particle states in {sup 64}Ni, {sup 90}Zr, {sup 120}Sn and {sup 208}Pb excited by means of the ({alpha},{sup 3}He) reaction has been investigated at 120 MeV incident energy using the multidetector EDEN. The characteristics of this reaction are studied using inclusive spectra and angular correlation analysis. The structure located between 11 and 15 MeV in {sup 91}Zr, and between 8 and 12 MeV excitation energy in {sup 209}Pb display large departures from a pure statistical decay. The corresponding non-statistical branching ratios are compared with the results of two theoretical calculations. (orig.).

  11. Microprocessor-based single particle calibration of scintillation counter

    Science.gov (United States)

    Mazumdar, G. K. D.; Pathak, K. M.

    1985-01-01

    A microprocessor-base set-up is fabricated and tested for the single particle calibration of the plastic scintillator. The single particle response of the scintillator is digitized by an A/D converter, and a 8085 A based microprocessor stores the pulse heights. The digitized information is printed. Facilities for CRT display and cassette storing and recalling are also made available.

  12. Resolving macromolecular structures from electron cryo-tomography data using subtomogram averaging in RELION.

    Science.gov (United States)

    Bharat, Tanmay A M; Scheres, Sjors H W

    2016-11-01

    Electron cryo-tomography (cryo-ET) is a technique that is used to produce 3D pictures (tomograms) of complex objects such as asymmetric viruses, cellular organelles or whole cells from a series of tilted electron cryo-microscopy (cryo-EM) images. Averaging of macromolecular complexes found within tomograms is known as subtomogram averaging, and this technique allows structure determination of macromolecular complexes in situ. Subtomogram averaging is also gaining in popularity for the calculation of initial models for single-particle analysis. We describe herein a protocol for subtomogram averaging from cryo-ET data using the RELION software (http://www2.mrc-lmb.cam.ac.uk/relion). RELION was originally developed for cryo-EM single-particle analysis, and the subtomogram averaging approach presented in this protocol has been implemented in the existing workflow for single-particle analysis so that users may conveniently tap into existing capabilities of the RELION software. We describe how to calculate 3D models for the contrast transfer function (CTF) that describe the transfer of information in the imaging process, and we illustrate the results of classification and subtomogram averaging refinement for cryo-ET data of purified hepatitis B capsid particles and Saccharomyces cerevisiae 80S ribosomes. Using the steps described in this protocol, along with the troubleshooting and optimization guidelines, high-resolution maps can be obtained in which secondary structure elements are resolved subtomogram.

  13. Preliminary Understanding of Surface Plasmon-Enhanced Circular Dichroism Spectroscopy by Single Particle Imaging

    Science.gov (United States)

    Zhan, Kangshu

    Monitoring chiral optical signals of biomolecules as their conformation changes is an important means to study their structures, properties, and functions. Most measurements, however, are ensemble measurements because chiral optical signals from a single biomolecule is often too weak to be detected. In this dissertation, I present my early attempts to study conformational changes of adsorbed proteins by taking advantage of the enhanced electromagnetic (EM) field around a well-designed plasmonic nanofeature. In particular, I discuss the detection of protein adsorption and denaturation on metallic nanoparticles using single particle scattering and CD spectroscopic imaging. Particles of two distinctively different sizes were compared and two different sample protein molecules were studied. A combination of experimental and computational tools was used to simulate and interpret the collected scattering and CD results. The first chapter provides a brief overview of the state-of-art research in CD spectroscopic studies at the single particle level. Three different means to make particles capable of chiral detection are discussed. Various applications beyond single particle imaging are presented to showcase the potential of the described research project, beyond our immediate goals. The second chapter describes my initial characterization of large, metallic, anisotropic nanorods and the establishment of experimental procedures used later for spectrum reconstruction, data visualization and analysis. The physical shape and structure of the particles were imaged by scanning electron microscopy (SEM), the chemical composition by energy dispersive X-ray Spectroscopy (EDS), and the optical properties by darkfield microscopy. An experimental protocol was developed to connect information collected from separate techniques for the same particle, with the aims of discovering any possible structural-property correlation. The reproducibility of the single particle imaging method was

  14. Emerging opportunities in structural biology with X-ray free-electron lasers

    Science.gov (United States)

    Schlichting, Ilme; Miao, Jianwei

    2012-01-01

    X-ray free-electron lasers (X-FELs) produce X-ray pulses with extremely brilliant peak intensity and ultrashort pulse duration. It has been proposed that radiation damage can be “outrun” by using an ultra intense and short X-FEL pulse that passes a biological sample before the onset of significant radiation damage. The concept of “diffraction-before-destruction” has been demonstrated recently at the Linac Coherent Light Source, the first operational hard X-ray FEL, for protein nanocrystals and giant virus particles. The continuous diffraction patterns from single particles allow solving the classical “phase problem” by the oversampling method with iterative algorithms. If enough data are collected from many identical copies of a (biological) particle, its three-dimensional structure can be reconstructed. We review the current status and future prospects of serial femtosecond crystallography (SFX) and single-particle coherent diffraction imaging (CDI) with X-FELs. PMID:22922042

  15. Inequivalence of single-particle and population lifetimes in a cuprate superconductor

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Shuolong [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Sobota, J. A. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Leuenberger, D. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); He, Y. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Hashimoto, M. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Lu, D. H. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Eisaki, H. [National Institute of Advanced Industrial Science and Technology, Ibaraki (Japan); Kirchmann, P. S. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Shen, Z. -X. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)

    2015-06-15

    We study optimally doped Bi-2212 (Tc=96 K) using femtosecond time- and angle-resolved photoelectron spectroscopy. Energy-resolved population lifetimes are extracted and compared with single-particle lifetimes measured by equilibrium photoemission. The population lifetimes deviate from the single-particle lifetimes in the low excitation limit by 1–2 orders of magnitude. Fundamental considerations of electron scattering unveil that these two lifetimes are in general distinct, yet for systems with only electron-phonon scattering they should converge in the low-temperature, low-fluence limit. As a result, the qualitative disparity in our data, even in this limit, suggests that scattering channels beyond electron-phonon interactions play a significant role in the electron dynamics of cuprate superconductors.

  16. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt

    1981-01-01

    The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure.......149 Ryd, respectively, relative to the s band, give the best possible agreement. Under increasing pressure the s and p electrons are found to transfer into the d band, and Ca undergoes metal-semimetal-metal electronic transitions. Calculations of the bandstructure and the electronic pressure, including...

  17. Transmission electron microscopy in molecular structural biology: A historical survey.

    Science.gov (United States)

    Harris, J Robin

    2015-09-01

    In this personal, historic account of macromolecular transmission electron microscopy (TEM), published data from the 1940s through to recent times is surveyed, within the context of the remarkable progress that has been achieved during this time period. The evolution of present day molecular structural biology is described in relation to the associated biological disciplines. The contribution of numerous electron microscope pioneers to the development of the subject is discussed. The principal techniques for TEM specimen preparation, thin sectioning, metal shadowing, negative staining and plunge-freezing (vitrification) of thin aqueous samples are described, with a selection of published images to emphasise the virtues of each method. The development of digital image analysis and 3D reconstruction is described in detail as applied to electron crystallography and reconstructions from helical structures, 2D membrane crystals as well as single particle 3D reconstruction of icosahedral viruses and macromolecules. The on-going development of new software, algorithms and approaches is highlighted before specific examples of the historical progress of the structural biology of proteins and viruses are presented. Copyright © 2014 Elsevier Inc. All rights reserved.

  18. Single-particle thermal diffusion of charged colloids: Double-layer theory in a temperature gradient

    NARCIS (Netherlands)

    Dhont, J.K.G.; Briels, Willem J.

    2008-01-01

    The double-layer contribution to the single-particle thermal diffusion coefficient of charged, spherical colloids with arbitrary double-layer thickness is calculated and compared to experiments. The calculation is based on an extension of the Debye-Hückel theory for the double-layer structure that

  19. Single particle orbitals of the heaviest known actinide nuclei

    International Nuclear Information System (INIS)

    Ahmad, I.

    1992-01-01

    Single particle states in the actinide nuclei have been well characterized by decay scheme, (n, γ) and one nucleon transfer reaction studies. The energies of the single particle states are used to calculate the shell corrections which may give rise to stable superheavy elements. Large shell corrections for the superheavy elements arise from the gaps in the proton single-particle spectrum at Z = 114 and in the neutron single-particle spectrum at N = 184. The gap at Z = 114 is determined by the splitting of the f 7/2 and f 5/2 orbitals and the gap at N = 184 is determined by the locations of the h 11/2 , k 17/2 and j 13/2 spherical orbitals. Many of these states have been identified in very heavy actinide nuclei. Experiments identifying these states and the relation of the observed energies to the stability of superheavy elements are discussed

  20. Electronic structure of silicon superlattices

    International Nuclear Information System (INIS)

    Krishnamurthy, S.; Moriarty, J.A.

    1984-01-01

    Utilizing a new complex-band-structure technique, the electronic structure of model Si-Si/sub 1-x/Ge/sub x/ and MOS superlattices has been obtained over a wide range of layer thickness d (11 less than or equal to d less than or equal to 110 A). For d greater than or equal to 44 A, it is found that these systems exhibit a direct fundamental band gap. Further calculations of band-edge effective masses and impurity scattering rates suggest the possibility of a band-structure-driven enhancement in electron mobility over bulk silicon

  1. Simulating Biomass Fast Pyrolysis at the Single Particle Scale

    Energy Technology Data Exchange (ETDEWEB)

    Ciesielski, Peter [National Renewable Energy Laboratory (NREL); Wiggins, Gavin [ORNL; Daw, C Stuart [ORNL; Jakes, Joseph E. [U.S. Forest Service, Forest Products Laboratory, Madison, Wisconsin, USA

    2017-07-01

    Simulating fast pyrolysis at the scale of single particles allows for the investigation of the impacts of feedstock-specific parameters such as particle size, shape, and species of origin. For this reason particle-scale modeling has emerged as an important tool for understanding how variations in feedstock properties affect the outcomes of pyrolysis processes. The origins of feedstock properties are largely dictated by the composition and hierarchical structure of biomass, from the microstructural porosity to the external morphology of milled particles. These properties may be accounted for in simulations of fast pyrolysis by several different computational approaches depending on the level of structural and chemical complexity included in the model. The predictive utility of particle-scale simulations of fast pyrolysis can still be enhanced substantially by advancements in several areas. Most notably, considerable progress would be facilitated by the development of pyrolysis kinetic schemes that are decoupled from transport phenomena, predict product evolution from whole-biomass with increased chemical speciation, and are still tractable with present-day computational resources.

  2. Component tree analysis of cystovirus φ6 nucleocapsid Cryo-EM single particle reconstructions.

    Directory of Open Access Journals (Sweden)

    Lucas M Oliveira

    Full Text Available The 3-dimensional structure of the nucleocapsid (NC of bacteriophage φ6 is described utilizing component tree analysis, a topological and geometric image descriptor. The component trees are derived from density maps of cryo-electron microscopy single particle reconstructions. Analysis determines position and occupancy of structure elements responsible for RNA packaging and transcription. Occupancy of the hexameric nucleotide triphosphorylase (P4 and RNA polymerase (P2 are found to be essentially complete in the NC. The P8 protein lattice likely fixes P4 and P2 in place during maturation. We propose that the viral procapsid (PC is a dynamic structural intermediate where the P4 and P2 can attach and detach until held in place in mature NCs. During packaging, the PC expands to accommodate the RNA, and P2 translates from its original site near the inner 3-fold axis (20 sites to the inner 5-fold axis (12 sites with excess P2 positioned inside the central region of the NC.

  3. Electronic structure of superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Saito, Susumu [Tokyo Inst. of Tech. (Japan). Dept. of Physics

    2000-03-01

    The electronic structure of superheavy elements, from element 121 to 131, studied using the relativistic density-functional theory with quantum electrodynamical corrections (Berit interaction) by MacDonald and Vosko, is reported. These corrections give rise to a modification to previous results, and the g electron is found to appear from element 126. Since a recent study on molecular systems has clarified the surprising accuracy of the density-functional approach in evaluating the relative energy difference of ground and excited states, a further study of the electronic configuration of heavy elements using the relativistic density-functional theory and the further improvement of the theory are both awaited. (author)

  4. Ballistic transport and electronic structure

    NARCIS (Netherlands)

    Schep, Kees M.; Kelly, Paul J.; Bauer, Gerrit E.W.

    1998-01-01

    The role of the electronic structure in determining the transport properties of ballistic point contacts is studied. The conductance in the ballistic regime is related to simple geometrical projections of the Fermi surface. The essential physics is first clarified for simple models. For real

  5. Brightness calibrates particle size in single particle fluorescence imaging.

    Science.gov (United States)

    Liu, Zhihe; Sun, Zezhou; Di, Weihua; Qin, Weiping; Yuan, Zhen; Wu, Changfeng

    2015-04-01

    This Letter provides a novel approach to quantify the particle sizes of highly bright semiconductor polymer dots (Pdots) for single-particle imaging and photobleaching studies. A quadratic dependence of single-particle brightness on particle size was determined by single-particle fluorescence imaging and intensity statistics. In terms of the same imaging conditions, the particle diameter can be quantified by comparing the individual brightness intensity with associated calibration curve. Based on this sizing method, photobleaching trajectories and overall photon counts emitted by single particles were analyzed. It is found that photobleaching rate constants of different sized Pdots are not strongly dependent on particle diameter except the sparsely occurring fluorescence blinking in certain dim particles and the rapid photobleaching component in some bright particles. The overall photon counts increase with increasing particle diameter. However, those larger than 30 nm deviate away from the increasing tendency. These results reveal the significance of selecting appropriate Pdots (≤30  nm) for single-particle imaging and tracking applications.

  6. Single particle Green's functions calculation of the electrical conductivity of strong correlated systems

    International Nuclear Information System (INIS)

    Rodrigues Junior, W.A.

    A calculation of the electrical conductivity for Hubbard materials is presented which is valid when U/t >> 1 (U being the Coulomb repulsion and t the nearest neighbor hopping energy) for arbitrary electron concentration and temperature. The derivation emploies the single particle Green's functions with real and imaginary times instead of the usual two-particle real time Green's function. The result is compared with the experimental data available for some organic charge transfer salts [pt

  7. Computational Electronic Structure of Hemoglobin

    Science.gov (United States)

    Chachiyo, Teepanis; Rodriguez, Jorge H.

    2003-03-01

    Hemoglobin is an oxygen transporting protein whereby O2 binds reversibly to an iron-porphyrin active site. Upon binding of O2 the iron-porphyrin complex undergoes subtle structural rearrangements with a concomitant change from the ferrous (deoxyhemoglobin) to the ferric (oxyhemoglobin) oxidation states. We have studied the electronic structure of oxyhemoglobin within the framework of density functional theory (DFT). A geometrical model based on the X-ray crystallographic structure was fully optimized utilizing all-electron basis sets and gradient-corrected exchange correlation density functionals. As suggested by experiment, assuming that the molecular ground state was a singlet, the calculations showed an ``incipient" open-shell electronic structure. There was a very small but finite amount of spin density at the iron site and a spin density of equal magnitude but opposite sign localized on O_2. The bonding between Fe and O2 was dominated by two pairs of electrons nominally occupying d orbitals of Fe or π orbitals of O_2. However, strong electron delocalization was predicted between iron and dioxygen consistent with the incipient open-shell singlet configuration of the active site. Upon binding to iron, the bond length of O2 increased as compared to that of the free ligand due to weaker interaction among the two oxygens. Simulations of the binding process were carried out which show that the orientation of O2 with respect to the porphyrin plane follows a specific trend which minimizes the overall electronic energy. Finally, our calculations found a ``side-on" geometry, where both oxygens bind to Fe, as a stable but excited state configuration.

  8. Single particle deformation and analysis of the same silica coated gold nanorods before and after fs-laser pulse excitation

    NARCIS (Netherlands)

    Albrecht, W.; Deng, Tian-Song; Goris, Bart; van Huis, M.A.; Bals, Sarah; van Blaaderen, Alfons

    2016-01-01

    We performed single particle deformation experiments on silicacoated gold nanorods under femtosecond (fs) illumination. Changes in the particle shape were analyzed by electron microscopy and associated changes in the plasmon resonance by electron energy loss spectroscopy. Silica-coated rods were

  9. Single-particle density matrix of liquid 4He

    International Nuclear Information System (INIS)

    Vakarchuk, I.A.

    2008-01-01

    The density single-particle matrix in the coordinate notation was calculated based on the expression for the interacting Bose-particle N system density matrix. Under the low temperatures the mentioned matrix in the first approximation enables to reproduce the Bogoliubov theory results. In the classical terms the mentioned theory enables to reproduce the results of the theory of the classical fluids in the approximation of the chaotic phases. On the basis of the density single-particle matrix one managed to obtain the function of the pulse distribution of the particles, the Bose-liquid average kinetic energy, and to study the Bose-Einstein condensation phenomenon [ru

  10. Single particle dynamics and nonlinear resonances in circular accelerators

    International Nuclear Information System (INIS)

    Ruth, R.D.

    1985-11-01

    The purpose of this paper is to introduce the reader to single particle dynamics in circular accelerators with an emphasis on nonlinear resonances. We begin with the Hamiltonian and the equations of motion in the neighborhood of the design orbit. In the linear theory this yields linear betatron oscillations about a closed orbit. It is useful then to introduce the action-angle variables of the linear problem. Next we discuss the nonlinear terms which are present in an actual accelerator, and in particular, we motivate the inclusion of sextupoles to cure chromatic effects. To study the effects of the nonlinear terms, we next discuss canonical perturbation theory which leads us to nonlinear resonances. After showing a few examples of perturbation theory, we abandon it when very close to a resonance. This leads to the study of an isolated resonance in one degree of freedom with a 'time'-dependent Hamiltonian. We see the familiar resonance structure in phase space which is simply closed islands when the nonlinear amplitude dependence of the frequency or 'tune' is included. To show the limits of the validity of the isolated resonance approximation, we discuss two criteria for the onset of chaotic motion. Finally, we study an isolated coupling resonance in two degrees of freedom with a 'time'-dependent Hamiltonian and calculate the two invariants in this case. This leads to a surface of section which is a 2-torus in 4-dimensional phase space. However, we show that it remains a 2-torus when projected into particular 3-dimensional subspaces, and thus can be viewed in perspective

  11. Crosslinked Functional Polymer Nanowire Formation Along Single Particle Tracks

    International Nuclear Information System (INIS)

    Tagawa, S.

    2006-01-01

    The use of high-energy charged particles has extended to many fields in recent years. In medicine, non-homogeneous energy deposition along an ion trajectory (ion track) plays a crucial role in cancer radiotherapy, allowing for high spatial selectivity in the distribution of the radiation dose. The direct observation and application of ion tracks in media have also attracted interest in materials science, where it is known as nuclear track fabrication. Since the discovery that high-energy particle leave latent tracks in inorganic and organic polymer materials, the technique has also been applied to the production of micro- and nano-sized pores in materials through chemical etching of the tracks. The clear correlation between the etched pore and the characteristics of the incident charged particle has been utilized for measurement of the velocity and mass of the incident particles, and such organic film detectors are widely used in dosimetry, and in particular for galactic cosmic rays in space. The scope of the present paper is the direct nano-structure formation based on crosslinking reactions induced in nano-scale ultra-small spaces of single particle tracks. We have developed the simple one-step formation processes of nanowires without using any chemical etching or refilling processes. The present technique is in striking contrast to the previous 'nuclear track' nanofabrication techniques. According to its high feasibility for the preparation of 1-D nanowires based on 'any' kinds of polymeric materials, the present paper demonstrates the formation of not only simple polymer nanowires but also ceramic and/or multi-segment multi-functional nanowires

  12. Single particle analysis of thylakoid proteins from Thermosynechococcus elongatus and Synechocystis 6803 : Localization of the CupA subunit of NDH-1

    NARCIS (Netherlands)

    Folea, I. Mihaela; Zhang, Pengpeng; Nowaczyk, Marc M.; Ogawa, Teruo; Aro, Eva-Marl; Boekema, Egbert J.; Aro, Eva-Mari

    The larger protein complexes of the cyanobacterial photosynthetic membrane of Thermosynechoccus elongatus and Synechocystis 6803 were studied by single particle electron microscopy after detergent solubilization, without any purification steps. Besides the "standard" L-shaped NDH-1L complex, related

  13. Decay properties of high-lying single-particles modes

    NARCIS (Netherlands)

    Beaumel, D; Fortier, S; Gales, S; Guillot, J; LangevinJoliot, H; Laurent, H; Maison, JM; Vernotte, J; Bordewijck, J; Brandenburg, S; Krasznahorkay, A; Crawley, GM; Massolo, CP; Renteria, M; Khendriche, A

    1996-01-01

    The neutron decay of high-lying single-particle states in Ni-64, Zr-90, Sn-120 and (208)pb excited by means of the (alpha,He-3) reaction has been investigated at 120 MeV incident energy using the multidetector EDEN. The characteristics of this reaction are studied using inclusive spectra and angular

  14. Single-particle spectral density of the Hubbard model

    NARCIS (Netherlands)

    Mehlig, B.; Eskes, H.; Hayn, R.; Meinders, M.B.J.

    1995-01-01

    We calculate the single-particle spectral function for the Hubbard model within the framework of a projection technique equivalent to the two-pole approximation. We show that the two-pole approximation can be well understood as an average characterization of the upper and the lower Hubbard bands,

  15. SINGLE-PARTICLE SPECTRAL DENSITY OF THE HUBBARD-MODEL

    NARCIS (Netherlands)

    MEHLIG, B; ESKES, H; HAYN, R; MEINDERS, MBJ

    1995-01-01

    We calculate the single-particle spectral function for the Hubbard model within the framework of a projection technique equivalent to the two-pole approximation. We show that the two-pole approximation can be well understood as an average characterization of the upper and the lower Hubbard bands,

  16. Ergodicity of a single particle confined in a nanopore

    DEFF Research Database (Denmark)

    Bernardi, S.; Hansen, Jesper Schmidt; Frascolli, F.

    2012-01-01

    -ergodic component of the phase space for energy levels typical of experiments, is surprisingly small, i.e. we conclude that the ergodic hypothesis is a reasonable approximation even for a single particle trapped in a nanopore. Due to the numerical scope of this work, our focus will be the onset of ergodic behavior...

  17. Calibration of single particle sizing velocimeters using photomask reticles

    Science.gov (United States)

    Hirleman, E. D.; Holve, D. J.; Hovenac, E. A.

    1988-01-01

    The development of photomask reticle calibration standards for single particle instruments is discussed. The calibration method studied involves the use of photomask reticles where the particle artifacts are actually disks of chrome thin film in the clear field reticles produced by photolithography and etching processes. Consideration is given to various aspects of theory, design, and performance.

  18. Single particle degrees of freedom in the interacting boson model

    NARCIS (Netherlands)

    Scholten, O.

    1985-01-01

    An overview is given of different aspects of the Interacting Boson Fermion Model, the extension of the interacting Boson Model to odd mass nuclei. The microscopic model for the coupling of single-particle degrees of freedom to the system of bosons is outlined and the interaction between the bosons

  19. Influence of Torrefaction on Single Particle Combustion of Wood

    DEFF Research Database (Denmark)

    Lu, Zhimin; Jian, Jie; Jensen, Peter Arendt

    2016-01-01

    This study focuses on the influence of torrefaction on the char reactivity, char yield, and combustion time of 3-5 mm spherical wood particles in a single particle combustion reactor (SPC) operating at a nominal temperature of 1231 °C. The devolatilization times were reduced and the char burnout...

  20. The potential of cryo-electron microscopy for structure-based drug design.

    Science.gov (United States)

    Boland, Andreas; Chang, Leifu; Barford, David

    2017-11-08

    Structure-based drug design plays a central role in therapeutic development. Until recently, protein crystallography and NMR have dominated experimental approaches to obtain structural information of biological molecules. However, in recent years rapid technical developments in single particle cryo-electron microscopy (cryo-EM) have enabled the determination to near-atomic resolution of macromolecules ranging from large multi-subunit molecular machines to proteins as small as 64 kDa. These advances have revolutionized structural biology by hugely expanding both the range of macromolecules whose structures can be determined, and by providing a description of macromolecular dynamics. Cryo-EM is now poised to similarly transform the discipline of structure-based drug discovery. This article reviews the potential of cryo-EM for drug discovery with reference to protein ligand complex structures determined using this technique. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

  1. Electronic structure of lanthanide scandates

    Science.gov (United States)

    Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.

    2018-02-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdSc O3,TbSc O3 , and DySc O3 . X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA +U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA +U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln 4 f ,O 2 p , and Sc 3 d states, in agreement with previous work. However, contrary to previous work the minority Ln 4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln 4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

  2. A new Insight Into Microscale Soil Organic Matter Dynamics - From Single Particles to Aggregates

    Science.gov (United States)

    Mueller, C. W.; Heister, K.; Hillion, F.; Herrmann, A. M.; Koegel-Knabner, I.

    2008-12-01

    Both mineral interactions and the spatial inaccessibility due to aggregation are key-factors affecting the stabilization of soil organic matter (SOM). Knowledge about the factors controlling the preservation of SOM and underlying stabilization mechanisms has improved significantly over the last years. Nevertheless, in situ processes remain almost unclear and are still challenging to evaluate. In the presented work, we studied the alteration of spatial distribution of fresh introduced OM over time on single particles and in intact soil aggregates. Single particles of a fine silt and clay mixture (resin embedded. Samples were then analyzed by scanning electron microscopy (SEM) and nano-scale secondary ion mass spectrometry (nanoSIMS50). We will demonstrate the spatial distribution of OM on single particles and in intact soil aggregates at the microscale by SEM and nanoSIMS. In addition, with the isotopic sensitivity of nanoSIMS, we are able to follow the fate of 13C and 15N, which is expected to be influenced by diffusion, sorption and microbial activity. From these results, we propose how OM in soil can be stabilized on single soil particles and at complex soil aggregates.

  3. Single-step antibody-based affinity cryo-electron microscopy for imaging and structural analysis of macromolecular assemblies.

    Science.gov (United States)

    Yu, Guimei; Vago, Frank; Zhang, Dongsheng; Snyder, Jonathan E; Yan, Rui; Zhang, Ci; Benjamin, Christopher; Jiang, Xi; Kuhn, Richard J; Serwer, Philip; Thompson, David H; Jiang, Wen

    2014-07-01

    Single particle cryo-electron microscopy (cryo-EM) is an emerging powerful tool for structural studies of macromolecular assemblies (i.e., protein complexes and viruses). Although single particle cryo-EM requires less concentrated and smaller amounts of samples than X-ray crystallography, it remains challenging to study specimens that are low-abundance, low-yield, or short-lived. The recent development of affinity grid techniques can potentially further extend single particle cryo-EM to these challenging samples by combining sample purification and cryo-EM grid preparation into a single step. Here we report a new design of affinity cryo-EM approach, cryo-SPIEM, that applies a traditional pathogen diagnosis tool Solid Phase Immune Electron Microscopy (SPIEM) to the single particle cryo-EM method. This approach provides an alternative, largely simplified and easier to use affinity grid that directly works with most native macromolecular complexes with established antibodies, and enables cryo-EM studies of native samples directly from cell cultures. In the present work, we extensively tested the feasibility of cryo-SPIEM with multiple samples including those of high or low molecular weight, macromolecules with low or high symmetry, His-tagged or native particles, and high- or low-yield macromolecules. Results for all these samples (non-purified His-tagged bacteriophage T7, His-tagged Escherichiacoli ribosomes, native Sindbis virus, and purified but low-concentration native Tulane virus) demonstrated the capability of cryo-SPIEM approach in specifically trapping and concentrating target particles on TEM grids with minimal view constraints for cryo-EM imaging and determination of 3D structures. Copyright © 2014 Elsevier Inc. All rights reserved.

  4. Innovative molecular-based fluorescent nanoparticles for multicolor single particle tracking in cells

    International Nuclear Information System (INIS)

    Daniel, Jonathan; Blanchard-Desce, Mireille; Godin, Antoine G; Palayret, Matthieu; Lounis, Brahim; Cognet, Laurent

    2016-01-01

    Based on an original molecular-based design, we present bright and photostable fluorescent organic nanoparticles (FONs) showing excellent colloidal stability in various aqueous environments. Complementary near-infrared emitting and green emitting FONs were prepared using a simple, fast and robust protocol. Both types of FONs could be simultaneously imaged at the single-particle level in solution as well as in biological environments using a monochromatic excitation and a dual-color fluorescence microscope. No evidence of acute cytotoxicity was found upon incubation of live cells with mixed solutions of FONs, and both types of nanoparticles were found internalized in the cells where their motion could be simultaneously tracked at video-rate up to minutes. These fluorescent organic nanoparticles open a novel non-toxic alternative to existing nanoparticles for imaging biological structures, compatible with live-cell experiments and specially fitted for multicolor single particle tracking. (paper)

  5. Fast method for calculating the self-consistent electronic structure of random alloys. II. Optimal use of the complex plane

    International Nuclear Information System (INIS)

    Pinski, F.J.; Stocks, G.M.

    1985-01-01

    In a previous paper, it was shown that calculations of electronic properties involving energy integrations over the occupied energy bands are greatly facilitated by moving the integration contour into the complex-energy plane. In this paper, by separating the single-particle Green's function into a single-scatterer contribution and a multiple-scattering contribution, we show that an optimal contour can be found that yields a further substantial increase in computational efficiency. This method applies to all multiple-scattering-based electronic-structure calculations

  6. Reconstructing virus structures from nanometer to near-atomic resolutions with cryo-electron microscopy and tomography

    Science.gov (United States)

    Chang, Juan; Liu, Xiangan; Rochat, Ryan H.; Baker, Matthew L.; Chiu, Wah

    2014-01-01

    The past few decades have seen tremendous advances in single particle electron cryo-microscopy (cryo-EM). The field has matured to the point that near-atomic resolution density maps can be generated for icosahedral viruses without the need for crystallization. In parallel, substantial progress has been made in determining the structures of non-icosahedrally arranged proteins in viruses by employing either single particle cryo-EM or cryo-electron tomography (cryo-ET). Implicit in this course has been the availability of a new generation of electron cryo-microscopes and the development of the computational tools that are essential for generating these maps and models. This methodology has enabled structural biologists to analyze structures in increasing detail for virus particles that are in different morphogenetic and biochemical states. Furthermore, electron imaging of frozen, hydrated cells, in the process of being infected by viruses, has also opened up a new avenue for studying virus structures “in situ”. Here we present the common techniques used to acquire and process cryo-EM and cryo-ET data and discuss their implications for structural virology both now and in the future. PMID:22297510

  7. Electronic and atomic structure of the AlnHn+2 clusters

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Alonso, J.A.

    2008-01-01

    The electronic and atomic structure of the family of hydrogenated Al clusters AlnHn+2 with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest...... a polyhedron of n vertices and n H atoms form strong H-Al terminal bonds; one pair of electrons is involved in each of those bonds. The remaining n+1 electron pairs form a delocalized cloud over the surface of the Al cage. The clusters fulfilling the Wade-Mingos rule have wider HOMO-LUMO gaps...... and are chemically more stable. The trends in the gap have some reflections in the form of the photoabsorption spectra, calculated in the framework of time-dependent density functional theory using the GGA single-particle energies and orbitals and a local density approximation exchange-correlation kernel....

  8. Single particle electrochemical sensors and methods of utilization

    Science.gov (United States)

    Schoeniger, Joseph [Oakland, CA; Flounders, Albert W [Berkeley, CA; Hughes, Robert C [Albuquerque, NM; Ricco, Antonio J [Los Gatos, CA; Wally, Karl [Lafayette, CA; Kravitz, Stanley H [Placitas, NM; Janek, Richard P [Oakland, CA

    2006-04-04

    The present invention discloses an electrochemical device for detecting single particles, and methods for using such a device to achieve high sensitivity for detecting particles such as bacteria, viruses, aggregates, immuno-complexes, molecules, or ionic species. The device provides for affinity-based electrochemical detection of particles with single-particle sensitivity. The disclosed device and methods are based on microelectrodes with surface-attached, affinity ligands (e.g., antibodies, combinatorial peptides, glycolipids) that bind selectively to some target particle species. The electrodes electrolyze chemical species present in the particle-containing solution, and particle interaction with a sensor element modulates its electrolytic activity. The devices may be used individually, employed as sensors, used in arrays for a single specific type of particle or for a range of particle types, or configured into arrays of sensors having both these attributes.

  9. Single Particle Tracking: Analysis Techniques for Live Cell Nanoscopy

    Science.gov (United States)

    Relich, Peter Kristopher, II

    Single molecule experiments are a set of experiments designed specifically to study the properties of individual molecules. It has only been in the last three decades where single molecule experiments have been applied to the life sciences; where they have been successfully implemented in systems biology for probing the behaviors of sub-cellular mechanisms. The advent and growth of super-resolution techniques in single molecule experiments has made the fundamental behaviors of light and the associated nano-probes a necessary concern amongst life scientists wishing to advance the state of human knowledge in biology. This dissertation disseminates some of the practices learned in experimental live cell microscopy. The topic of single particle tracking is addressed here in a format that is designed for the physicist who embarks upon single molecule studies. Specifically, the focus is on the necessary procedures to generate single particle tracking analysis techniques that can be implemented to answer biological questions. These analysis techniques range from designing and testing a particle tracking algorithm to inferring model parameters once an image has been processed. The intellectual contributions of the author include the techniques in diffusion estimation, localization filtering, and trajectory associations for tracking which will all be discussed in detail in later chapters. The author of this thesis has also contributed to the software development of automated gain calibration, live cell particle simulations, and various single particle tracking packages. Future work includes further evaluation of this laboratory's single particle tracking software, entropy based approaches towards hypothesis validations, and the uncertainty quantification of gain calibration.

  10. Spin resonance strength calculation through single particle tracking for RHIC

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Y. [Brookhaven National Lab. (BNL), Upton, NY (United States); Dutheil, Y. [Brookhaven National Lab. (BNL), Upton, NY (United States); Huang, H. [Brookhaven National Lab. (BNL), Upton, NY (United States); Meot, F. [Brookhaven National Lab. (BNL), Upton, NY (United States); Ranjbar, V. [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2015-05-03

    The strengths of spin resonances for the polarized-proton operation in the Relativistic Heavy Ion Collider are currently calculated with the code DEPOL, which numerically integrates through the ring based on an analytical approximate formula. In this article, we test a new way to calculate the spin resonance strengths by performing Fourier transformation to the actual transverse magnetic fields seen by a single particle traveling through the ring. Comparison of calculated spin resonance strengths is made between this method and DEPOL.

  11. Spatially Resolved Sensitivity of Single-Particle Plasmon Sensors.

    Science.gov (United States)

    Beuwer, Michael A; van Hoof, Bas; Zijlstra, Peter

    2018-03-01

    The high sensitivity of localized surface plasmon resonance sensors to the local refractive index allows for the detection of single-molecule binding events. Though binding events of single objects can be detected by their induced plasmon shift, the broad distribution of observed shifts remains poorly understood. Here, we perform a single-particle study wherein single nanospheres bind to a gold nanorod, and relate the observed plasmon shift to the binding location using correlative microscopy. To achieve this we combine atomic force microscopy to determine the binding location, and single-particle spectroscopy to determine the corresponding plasmon shift. As expected, we find a larger plasmon shift for nanospheres binding at the tip of a rod compared to its sides, in good agreement with numerical calculations. However, we also find a broad distribution of shifts even for spheres that were bound at a similar location to the nanorod. Our correlative approach allows us to disentangle effects of nanoparticle dimensions and binding location, and by comparison to numerical calculations we find that the biggest contributor to this observed spread is the dispersion in nanosphere diameter. These experiments provide insight into the spatial sensitivity and signal-heterogeneity of single-particle plasmon sensors and provides a framework for signal interpretation in sensing applications.

  12. Single Particle Nanoplasmonic Sensing in Individual Nanofluidic Channels.

    Science.gov (United States)

    Fritzsche, Joachim; Albinsson, David; Fritzsche, Michael; Antosiewicz, Tomasz J; Westerlund, Fredrik; Langhammer, Christoph

    2016-12-14

    Nanoplasmonics allows label-free optical sensing and spectroscopy at the single nanoparticle level by exploiting plasmonic excitations in metal nanoparticles. Nanofluidics offers exclusive possibilities for applying and controlling fluid flow and mass transport at the nanoscale and toward nanosized objects. Here, we combine these two concepts in a single device, by integrating single particle nanoplasmonic sensing with nanofluidics using advanced nanofabrication. The developed devices enable on-chip referenced parallel single particle nanoplasmonic sensing inside multiple individual nanofluidic channels with dimensions down to the 100 nm range. Beyond detailed discussion of the nanofabrication, general device characterization, and parallelized single particle plasmonic readout concepts, we demonstrate device function on two examples: (i) in situ measurements of local buffer concentrations inside a nanofluidic channel; (ii) real time binding kinetics of alkanethiol molecules to a single plasmonic nanonatenna sensor in a single nanochannel. Our concept thus provides a powerful solution for controlling mass transport to and from individual (plasmonic) nanoparticles, which in a long-term perspective offers unique opportunities for label-free detection of analyte molecules at low concentrations and for fundamental studies of fluids in extreme confinement.

  13. Transport in Weakly Coupled Vertical Double Quantum Dots: Single-Particle Energy Level Spectroscopy and Hyperfine Interaction Effects

    Science.gov (United States)

    Payette, Christopher

    2011-12-01

    Performing transport measurements on weakly coupled vertical double quantum dots, we study by magneto-resonant-tunneling spectroscopy, single-particle energy spectra of the constituent dots over a wide energy window. The measured energy spectra are well modeled overall by ideal spectra calculated for elliptical and parabolic in-dot-plane confinement potentials. However, in regions where single-particle energy levels are naively expected to cross, we observe pronounced level anti-crossing behaviour and strong resonant current variations (both enhancement and suppression). Within a coherent tunneling picture, these effects can be attributed to coherent level mixing induced by weak perturbations in the nearly ideal dot confinement potentials. We analyze the energy spectra in detail, and focus on examples of two-, three- and four-level crossings where we observe the suppression of an otherwise strong current resonance, a signature of dark state formation due to destructive interference. The mixing we measure and model at two three-level crossings represents an all-electrical analogue of coherent population trapping. We also explore the limitations of the applicability of the coherent level mixing model and demonstrate in-situ alteration of the coupling between levels. We further examine the electron spin-nuclear spin (hyperfine) interaction. In the familiar two-electron spin blockade regime, on application of an out-of-dot-plane magnetic field, we observe current switching and hysteresis, and a funnel-like structure in the leakage current, all hallmarks of the hyperfine interaction. The measurements bring to light a strong gate voltage dependence, significant device-to-device variations, and an intricate bias voltage history dependence not accounted for in any existing model. Unexpectedly, we also observe signatures of the hyperfine interaction at high bias, well outside the spin blockade regime. We characterize these features and suggest how the hyperfine interaction

  14. Electron transport in molecular junctions

    DEFF Research Database (Denmark)

    Jin, Chengjun

    This thesis addresses the electron transport in molecular junctions, focusing on the energy level alignment and correlation effects. Various levels of theory have been applied to study the structural and electronic effects in different molecular junctions, starting from the single particle density...

  15. Electronic structure of semiconductor interfaces

    International Nuclear Information System (INIS)

    Herman, F.

    1983-01-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered. (Author) [pt

  16. Single-Particle Structure of Neutron-Rich Nuclei

    International Nuclear Information System (INIS)

    Cizewski, Jolie; Jones, K.L.; Thomas, J.S.; Bardayan, Daniel W.; Blackmon, Jeff C.; Gross, Carl J.; Liang, J. Felix; Shapira, Dan; Smith, Michael Scott; Stracener, Daniel W.; Kozub, R.L.; Nesaraja, Caroline D.; Greife, U.; Livesay, Jake; Ma, Zhanwen

    2004-01-01

    Neutron transfer (d,p) reactions have been measured with rare isotope beams of 132Sn, 130Sn and 134Te accelerated to ∼4.5 MeV/u interacting with CD2 targets. Reaction protons were detected in an early implementation of the ORRUBA array of position-sensitive silicon strip detectors. Neutron excitations in the 2f7/2, 3p3/2, 3p1/2 and 2f5/2 orbitals were populated.

  17. Electronic Structure of the Bismuth Family of High Temperature Superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Dunn, Lisa

    2002-03-07

    High temperature superconductivity remains the central intellectual problem in condensed matter physics fifteen years after its discovery. Angle resolved photoemission spectroscopy (ARPES) directly probes the electronic structure, and has played an important role in the field of high temperature superconductors. With the recent advances in sample growth and the photoemission technique, we are able to study the electronic structure in great detail, and address regimes that were previously inaccessible. This thesis work contains systematic photoemission studies of the electronic structure of the Bi-family of high temperature superconductors, which include the single-layer system (Bi2201), the bi-layer system (Bi2212), and the tri-layer system (Bi2223). We show that, unlike conventional BCS superconductors, phase coherence information emerges in the single particle excitation spectrum of high temperature superconductors as the superconducting peak in Bi2212. The universality and various properties of this superconducting peak are studied in various systems. We argue that the origin of the superconducting peak may provide the key to understanding the mechanism of High-Tc superconductors. In addition, we identified a new experimental energy scale in the bilayer material, the anisotropic intra-bilayer coupling energy. For a long time, it was predicted that this energy scale would cause bilayer band splitting. We observe this phenomenon, for the first time, in heavily overdoped Bi2212. This new observation requires the revision of the previous picture of the electronic excitation in the Brillouin zone boundary. As the first ARPES study of a trilayer system, various detailed electronic proper- ties of Bi2223 are examined. We show that, comparing with Bi2212, both superconducting gap and relative superconducting peak intensity become larger in Bi2223, however, the strength of the interlayer coupling within each unit cell is possibly weaker. These results suggest that the

  18. Dielectronic recombination experiments with tungsten ions at the test storage ring and development of a single-particle detector at the cryogenic storage ring

    International Nuclear Information System (INIS)

    Spruck, Kaija

    2015-05-01

    This work is about electron-ion collision experiments at the ion storage rings of the Max Planck Institute for Nuclear Physics in Heidelberg. Absolute recombination rate coefficients of highly-charged tungsten ions featuring an open 4-f-shell structure have been measured at the heavy-ion storage ring TSR. The resulting plasma rate coefficients have been used to probe the significance of newly developed theoretical approaches. Plasma rate coefficients of highly-charged tungsten ions are in particular interesting for the development of plasma models for nuclear fusion reactors, since tungsten is a foreseeable impurity in the fusion plasma. In the relevant temperature range, the experimental results exceed the theoretical data used so far by up to a factor of 10, showing the need for more reliable theoretical calculations. Furthermore, based on the design of the detectors which have been used in the experiments at TSR, a movable single-particle detector for electron-ion recombination studies at the cryogenic storage ring CSR has been developed and installed within the scope of this work. The device has been designed specifically to meet the requirements of the CSR regarding low ion energies and cryogenic ambient temperature conditions. In a series of experiments, the detector was carefully characterised and successfully tested for its compatibility with these requirements. The detector was part of the infrastructure used for the room-temperature commissioning of CSR (2014) and is currently operated as a single-particle counter during the first cryogenic operation of CSR in 2015.

  19. New apparatus of single particle trap system for aerosol visualization

    Science.gov (United States)

    Higashi, Hidenori; Fujioka, Tomomi; Endo, Tetsuo; Kitayama, Chiho; Seto, Takafumi; Otani, Yoshio

    2014-08-01

    Control of transport and deposition of charged aerosol particles is important in various manufacturing processes. Aerosol visualization is an effective method to directly observe light scattering signal from laser-irradiated single aerosol particle trapped in a visualization cell. New single particle trap system triggered by light scattering pulse signal was developed in this study. The performance of the device was evaluated experimentally. Experimental setup consisted of an aerosol generator, a differential mobility analyzer (DMA), an optical particle counter (OPC) and the single particle trap system. Polystylene latex standard (PSL) particles (0.5, 1.0 and 2.0 μm) were generated and classified according to the charge by the DMA. Singly charged 0.5 and 1.0 μm particles and doubly charged 2.0 μm particles were used as test particles. The single particle trap system was composed of a light scattering signal detector and a visualization cell. When the particle passed through the detector, trigger signal with a given delay time sent to the solenoid valves upstream and downstream of the visualization cell for trapping the particle in the visualization cell. The motion of particle in the visualization cell was monitored by CCD camera and the gravitational settling velocity and the electrostatic migration velocity were measured from the video image. The aerodynamic diameter obtained from the settling velocity was in good agreement with Stokes diameter calculated from the electrostatic migration velocity for individual particles. It was also found that the aerodynamic diameter obtained from the settling velocity was a one-to-one function of the scattered light intensity of individual particles. The applicability of this system will be discussed.

  20. Emissions from Ethanol-Gasoline Blends: A Single Particle Perspective

    Directory of Open Access Journals (Sweden)

    Peter H. McMurry

    2011-06-01

    Full Text Available Due to its agricultural origin and function as a fuel oxygenate, ethanol is being promoted as an alternative biomass-based fuel for use in spark ignition engines, with mandates for its use at state and regional levels. While it has been established that the addition of ethanol to a fuel reduces the particulate mass concentration in the exhaust, little attention has been paid to changes in the physicochemical properties of the emitted particles. In this work, a dynamometer-mounted GM Quad-4 spark ignition engine run without aftertreatment at 1,500 RPM and 100% load was used with four different fuel blends, containing 0, 20, 40 and 85 percent ethanol in gasoline. This allowed the effects of the fuel composition to be isolated from other effects. Instrumentation employed included two Aerosol Time-of-Flight Mass Spectrometers covering different size ranges for analysis of single particle composition, an Aethalometer for black carbon, a Scanning Mobility Particle Sizer for particle size distributions, a Photoelectric Aerosol Sensor for particle-bound polycyclic aromatic hydrocarbon (PAH species and gravimetric filter measurements for particulate mass concentrations. It was found that, under the conditions investigated here, additional ethanol content in the fuel changes the particle size distribution, especially in the accumulation mode, and decreases the black carbon and total particulate mass concentrations. The molecular weight distribution of the PAHs was found to decrease with added ethanol. However, PAHs produced from higher ethanol-content fuels are associated with NO2− (m/z—46 in the single-particle mass spectra, indicating the presence of nitro-PAHs. Compounds associated with the gasoline (e.g., sulfur-containing species are diminished due to dilution as ethanol is added to the fuel relative to those associated with the lubricating oil (e.g., calcium, zinc, phosphate in the single particle spectra. These changes have potential

  1. Real stabilization method for nuclear single-particle resonances

    International Nuclear Information System (INIS)

    Zhang Li; Zhou Shangui; Meng Jie; Zhao Enguang

    2008-01-01

    We develop the real stabilization method within the framework of the relativistic mean-field (RMF) model. With the self-consistent nuclear potentials from the RMF model, the real stabilization method is used to study single-particle resonant states in spherical nuclei. As examples, the energies, widths, and wave functions of low-lying neutron resonant states in 120 Sn are obtained. These results are compared with those from the scattering phase-shift method and the analytic continuation in the coupling constant approach and satisfactory agreements are found

  2. Single particle tracking and single molecule energy transfer

    CERN Document Server

    Bräuchle, Christoph; Michaelis, Jens

    2009-01-01

    Closing a gap in the literature, this handbook gathers all the information on single particle tracking and single molecule energy transfer. It covers all aspects of this hot and modern topic, from detecting virus entry to membrane diffusion, and from protein folding using spFRET to coupled dye systems, as well recent achievements in the field. Throughout, the first-class editors and top international authors present content of the highest quality, making this a must-have for physical chemists, spectroscopists, molecular physicists and biochemists.

  3. Coupled cluster approach to the single-particle Green's function

    International Nuclear Information System (INIS)

    Nooijen, M.; Snijders, J.G.

    1992-01-01

    Diagrammatic and coupled cluster techniques are used to develop an approach to the single-particle Green's function G which concentrates on G directly rather than first approximating the irreducible self-energy and then solving Dyson's equation. As a consequence the ionization and attachment parts of the Green's function satisfy completely decoupled sets of equations. The proposed coupled cluster Green's function method (CCGF) is intimately connected to both coupled cluster linear response theory (CCLRT) and the normal coupled cluster method (NCCM). These relations are discussed in detail

  4. Dawning of a new era in TRP channel structural biology by cryo-electron microscopy.

    Science.gov (United States)

    Madej, M Gregor; Ziegler, Christine M

    2018-02-01

    Cryo-electron microscopy (cryo-EM) permits the determination of atomic protein structures by averaging large numbers of individual projection images recorded at cryogenic temperatures-a method termed single-particle analysis. The cryo-preservation traps proteins within a thin glass-like ice layer, making literally a freeze image of proteins in solution. Projections of randomly adopted orientations are merged to reconstruct a 3D density map. While atomic resolution for highly symmetric viruses was achieved already in 2009, the development of new sensitive and fast electron detectors has enabled cryo-EM for smaller and asymmetrical proteins including fragile membrane proteins. As one of the most important structural biology methods at present, cryo-EM was awarded in October 2017 with the Nobel Prize in Chemistry. The molecular understanding of Transient-Receptor-Potential (TRP) channels has been boosted tremendously by cryo-EM single-particle analysis. Several near-atomic and atomic structures gave important mechanistic insights, e.g., into ion permeation and selectivity, gating, as well as into the activation of this enigmatic and medically important membrane protein family by various chemical and physical stimuli. Lastly, these structures have set the starting point for the rational design of TRP channel-targeted therapeutics to counteract life-threatening channelopathies. Here, we attempt a brief introduction to the method, review the latest advances in cryo-EM structure determination of TRP channels, and discuss molecular insights into the channel function based on the wealth of TRP channel cryo-EM structures.

  5. Single-particle absorption spectroscopy by photothermal contrast.

    Science.gov (United States)

    Yorulmaz, Mustafa; Nizzero, Sara; Hoggard, Anneli; Wang, Lin-Yung; Cai, Yi-Yu; Su, Man-Nung; Chang, Wei-Shun; Link, Stephan

    2015-05-13

    Removing effects of sample heterogeneity through single-molecule and single-particle techniques has advanced many fields. While background free luminescence and scattering spectroscopy is widely used, recording the absorption spectrum only is rather difficult. Here we present an approach capable of recording pure absorption spectra of individual nanostructures. We demonstrate the implementation of single-particle absorption spectroscopy on strongly scattering plasmonic nanoparticles by combining photothermal microscopy with a supercontinuum laser and an innovative calibration procedure that accounts for chromatic aberrations and wavelength-dependent excitation powers. Comparison of the absorption spectra to the scattering spectra of the same individual gold nanoparticles reveals the blueshift of the absorption spectra, as predicted by Mie theory but previously not detectable in extinction measurements that measure the sum of absorption and scattering. By covering a wavelength range of 300 nm, we are furthermore able to record absorption spectra of single gold nanorods with different aspect ratios. We find that the spectral shift between absorption and scattering for the longitudinal plasmon resonance decreases as a function of nanorod aspect ratio, which is in agreement with simulations.

  6. Single-particle excitations in disordered Weyl fluids

    Science.gov (United States)

    Pixley, J. H.; Chou, Yang-Zhi; Goswami, Pallab; Huse, David A.; Nandkishore, Rahul; Radzihovsky, Leo; Das Sarma, S.

    2017-06-01

    We theoretically study the single-particle Green function of a three-dimensional disordered Weyl semimetal using a combination of techniques. These include analytic T -matrix and renormalization group methods with complementary regimes of validity and an exact numerical approach based on the kernel polynomial technique. We show that at any nonzero disorder, Weyl excitations are not ballistic: They instead have a nonzero linewidth that for weak short-range disorder arises from nonperturbative resonant impurity scattering. Perturbative approaches find a quantum critical point between a semimetal and a metal at a finite disorder strength, but this transition is avoided due to nonperturbative effects. At moderate disorder strength and intermediate energies the avoided quantum critical point renormalizes the scaling of single-particle properties. In this regime we compute numerically the anomalous dimension of the fermion field and find η =0.13 ±0.04 , which agrees well with a renormalization group analysis (η =0.125 ). Our predictions can be directly tested by ARPES and STM measurements in samples dominated by neutral impurities.

  7. A theorem on the single particle energy in a Fermi gas with interaction

    NARCIS (Netherlands)

    Hugenholtz, N.M.; Hove, Léon van

    1958-01-01

    This paper investigates single particle properties in a Fermi gas with interaction at the absolute zero of temperature. In such a system a single particle energy has only a meaning for particles of momentum k close to the Fermi momentum kF. These single particle states are metastable with a

  8. Statistical and direct decay of high-lying single-particle excitations

    International Nuclear Information System (INIS)

    Gales, S.

    1993-01-01

    Transfer reactions induced by hadronic probes at intermediate energies have revealed a rich spectrum of high-lying excitations embedded in the nuclear continuum. The investigation of their decay properties is believed to be a severe test of their microscopic structure as predicted by microscopic nuclear models. In addition the degree of damping of these simple modes in the nuclear continuum can be obtained by means of the measured particle (n,p) decay branching ratios. The neutron and proton decay studies of high-lying single-particle states in heavy nuclei are presented. (author). 13 refs., 9 figs

  9. Rapid increase of near atomic resolution virus capsid structures determined by cryo-electron microscopy.

    Science.gov (United States)

    Ho, Phuong T; Reddy, Vijay S

    2018-01-01

    The recent technological advances in electron microscopes, detectors, as well as image processing and reconstruction software have brought single particle cryo-electron microscopy (cryo-EM) into prominence for determining structures of bio-molecules at near atomic resolution. This has been particularly true for virus capsids, ribosomes, and other large assemblies, which have been the ideal specimens for structural studies by cryo-EM approaches. An analysis of time series metadata of virus structures on the methods of structure determination, resolution of the structures, and size of the virus particles revealed a rapid increase in the virus structures determined by cryo-EM at near atomic resolution since 2010. In addition, the data highlight the median resolution (∼3.0 Å) and size (∼310.0 Å in diameter) of the virus particles determined by X-ray crystallography while no such limits exist for cryo-EM structures, which have a median diameter of 508 Å. Notably, cryo-EM virus structures in the last four years have a median resolution of 3.9 Å. Taken together with minimal sample requirements, not needing diffraction quality crystals, and being able to achieve similar resolutions of the crystal structures makes cryo-EM the method of choice for current and future virus capsid structure determinations. Copyright © 2017 Elsevier Inc. All rights reserved.

  10. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Donnelly, T.W.; Walecka, J.D.

    1975-01-01

    Electron scattering is treated within the framework of the one-photon exchange approximation. Electron excitation of collective particle-hole states (including the giant dipole resonance) is detailed. The process of quasi-elastic scattering is then discussed within the framework of the Fermi gas model. A brief review is presented of the relationship between electromagnetic interactions and semileptonic weak interactions, stressing the extra knowledge that the electron scattering yields. Finally, a few special topics of interest in intermediate energy physics are examined. 221 references

  11. Structural Characterization of Outer Membrane Components of the Type IV Pili System in Pathogenic Neisseria

    NARCIS (Netherlands)

    Jain, Samta; Moscicka, Katarzyna B.; Bos, Martine P.; Pachulec, Emilia; Stuart, Marc C. A.; Keegstra, Wilko; Boekema, Egbert J.; van der Does, Chris; B. Mościcka, K.; Ahmed, Niyaz

    2011-01-01

    Structures of the type IV pili secretin complexes from Neisseria gonorrhoeae and Neisseria meningitidis, embedded in outer membranes were investigated by transmission electron microscopy. Single particle averaging revealed additional domains not observed previously. Secretin complexes of N.

  12. Electronic Structure at Oxide Interfaces

    Science.gov (United States)

    2014-06-01

    electronic properties of rnio 3 (r = pr, nd, eu, ho and y) perovskites studied by resonant soft x-ray magnetic powder diffraction. Journal of Physics...artificially nanostructured materials based on transition metal oxides, thereby enabling the design of materials with desired correlated electron properties ... properties . The means of achieving this goal is the implementation and development of the hybrid methodology of density functional theory and

  13. Solvated electron structure in glassy matrices

    International Nuclear Information System (INIS)

    Kevan, L.

    1981-01-01

    Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

  14. Electronic structure and tautomerism of thioamides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-05-15

    Highlights: • Electronic structure of thioamide group and its relation to Lewis basicity. • Tautomerism of the (thio)amide groups. • Substituent effects on the electronic structure of (thio)amide group. - Abstract: The electronic structures of several thioamides have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of thioamide derivatives are discussed. The predominant tautomers in the gas phase are of keto–(thio)keto form. The addition of cyclohexanone moiety to the thioamide group enhances the Lewis base character of the sulfur atom. The addition of phenyl group to the (thio)amide group significantly affects its electronic structure.

  15. Magnetophoretic circuits for digital control of single particles and cells

    Science.gov (United States)

    Lim, Byeonghwa; Reddy, Venu; Hu, Xinghao; Kim, Kunwoo; Jadhav, Mital; Abedini-Nassab, Roozbeh; Noh, Young-Woock; Lim, Yong Taik; Yellen, Benjamin B.; Kim, Cheolgi

    2014-05-01

    The ability to manipulate small fluid droplets, colloidal particles and single cells with the precision and parallelization of modern-day computer hardware has profound applications for biochemical detection, gene sequencing, chemical synthesis and highly parallel analysis of single cells. Drawing inspiration from general circuit theory and magnetic bubble technology, here we demonstrate a class of integrated circuits for executing sequential and parallel, timed operations on an ensemble of single particles and cells. The integrated circuits are constructed from lithographically defined, overlaid patterns of magnetic film and current lines. The magnetic patterns passively control particles similar to electrical conductors, diodes and capacitors. The current lines actively switch particles between different tracks similar to gated electrical transistors. When combined into arrays and driven by a rotating magnetic field clock, these integrated circuits have general multiplexing properties and enable the precise control of magnetizable objects.

  16. Classification using diffraction patterns for single-particle analysis

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hongli; Zhang, Kaiming [Department of Biophysics, the Health Science Centre, Peking University, Beijing 100191 (China); Meng, Xing, E-mail: xmeng101@gmail.com [Wadsworth Centre, New York State Department of Health, Albany, New York 12201 (United States)

    2016-05-15

    An alternative method has been assessed; diffraction patterns derived from the single particle data set were used to perform the first round of classification in creating the initial averages for proteins data with symmetrical morphology. The test protein set was a collection of Caenorhabditis elegans small heat shock protein 17 obtained by Cryo EM, which has a tetrahedral (12-fold) symmetry. It is demonstrated that the initial classification on diffraction patterns is workable as well as the real-space classification that is based on the phase contrast. The test results show that the information from diffraction patterns has the enough details to make the initial model faithful. The potential advantage using the alternative method is twofold, the ability to handle the sets with poor signal/noise or/and that break the symmetry properties. - Highlights: • New classification method. • Create the accurate initial model. • Better in handling noisy data.

  17. Classification using diffraction patterns for single-particle analysis

    International Nuclear Information System (INIS)

    Hu, Hongli; Zhang, Kaiming; Meng, Xing

    2016-01-01

    An alternative method has been assessed; diffraction patterns derived from the single particle data set were used to perform the first round of classification in creating the initial averages for proteins data with symmetrical morphology. The test protein set was a collection of Caenorhabditis elegans small heat shock protein 17 obtained by Cryo EM, which has a tetrahedral (12-fold) symmetry. It is demonstrated that the initial classification on diffraction patterns is workable as well as the real-space classification that is based on the phase contrast. The test results show that the information from diffraction patterns has the enough details to make the initial model faithful. The potential advantage using the alternative method is twofold, the ability to handle the sets with poor signal/noise or/and that break the symmetry properties. - Highlights: • New classification method. • Create the accurate initial model. • Better in handling noisy data.

  18. Single particle analysis with a 3600 light scattering photometer

    International Nuclear Information System (INIS)

    Bartholdi, M.F.

    1979-06-01

    Light scattering by single spherical homogeneous particles in the diameter range 1 to 20 μm and relative refractive index 1.20 is measured. Particle size of narrowly dispersed populations is determined and a multi-modal dispersion of five components is completely analyzed. A 360 0 light scattering photometer for analysis of single particles has been designed and developed. A fluid stream containing single particles intersects a focused laser beam at the primary focal point of an ellipsoidal reflector ring. The light scattered at angles theta = 2.5 0 to 177.5 0 at phi = 0 0 and 180 0 is reflected onto a circular array of photodiodes. The ellipsoidal reflector is situated in a chamber filled with fluid matching that of the stream to minimize refracting and reflecting interfaces. The detector array consists of 60 photodiodes each subtending 3 0 in scattering angle on 6 0 centers around 360 0 . 32 measurements on individual particles can be acquired at rates of 500 particles per second. The intensity and angular distribution of light scattered by spherical particles are indicative of size and relative refractive index. Calculations, using Lorenz--Mie theory, of differential scattering patterns integrated over angle corresponding to the detector geometry determined the instrument response to particle size. From this the expected resolution and experimental procedures are determined.Ultimately, the photometer will be utilized for identification and discrimination of biological cells based on the sensitivity of light scattering to size, shape, refractive index differences, internal granularity, and other internal morphology. This study has demonstrated the utility of the photometer and indicates potential for application to light scattering studies of biological cells

  19. 3D Mapping of the SPRY2 domain of ryanodine receptor 1 by single-particle cryo-EM.

    Directory of Open Access Journals (Sweden)

    Alex Perálvarez-Marín

    Full Text Available The type 1 skeletal muscle ryanodine receptor (RyR1 is principally responsible for Ca(2+ release from the sarcoplasmic reticulum and for the subsequent muscle contraction. The RyR1 contains three SPRY domains. SPRY domains are generally known to mediate protein-protein interactions, however the location of the three SPRY domains in the 3D structure of the RyR1 is not known. Combining immunolabeling and single-particle cryo-electron microscopy we have mapped the SPRY2 domain (S1085-V1208 in the 3D structure of RyR1 using three different antibodies against the SPRY2 domain. Two obstacles for the image processing procedure; limited amount of data and signal dilution introduced by the multiple orientations of the antibody bound in the tetrameric RyR1, were overcome by modifying the 3D reconstruction scheme. This approach enabled us to ascertain that the three antibodies bind to the same region, to obtain a 3D reconstruction of RyR1 with the antibody bound, and to map SPRY2 to the periphery of the cytoplasmic domain of RyR1. We report here the first 3D localization of a SPRY2 domain in any known RyR isoform.

  20. Electron gun controlled smart structure

    Science.gov (United States)

    Martin, Jeffrey W.; Main, John Alan; Redmond, James M.; Henson, Tammy D.; Watson, Robert D.

    2001-01-01

    Disclosed is a method and system for actively controlling the shape of a sheet of electroactive material; the system comprising: one or more electrodes attached to the frontside of the electroactive sheet; a charged particle generator, disposed so as to direct a beam of charged particles (e.g. electrons) onto the electrode; a conductive substrate attached to the backside of the sheet; and a power supply electrically connected to the conductive substrate; whereby the sheet changes its shape in response to an electric field created across the sheet by an accumulation of electric charge within the electrode(s), relative to a potential applied to the conductive substrate. Use of multiple electrodes distributed across on the frontside ensures a uniform distribution of the charge with a single point of e-beam incidence, thereby greatly simplifying the beam scanning algorithm and raster control electronics, and reducing the problems associated with "blooming". By placing a distribution of electrodes over the front surface of a piezoelectric film (or other electroactive material), this arrangement enables improved control over the distribution of surface electric charges (e.g. electrons) by creating uniform (and possibly different) charge distributions within each individual electrode. Removal or deposition of net electric charge can be affected by controlling the secondary electron yield through manipulation of the backside electric potential with the power supply. The system can be used for actively controlling the shape of space-based deployable optics, such as adaptive mirrors and inflatable antennae.

  1. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Wolynec, E.

    1985-01-01

    A review of the historical development and the theory necessary to the interpretation of the experimental results is made. Some measurement techniques, experimental results and the technique of analysis of these data are presented. Future perspectives, due to the appearence of continous electron current accelerators, in this field of study are discussed. (L.C.) [pt

  2. Mask-based approach to phasing of single-particle diffraction data.

    Science.gov (United States)

    Lunin, Vladimir Y; Lunina, Natalia L; Petrova, Tatiana E; Baumstark, Manfred W; Urzhumtsev, Alexandre G

    2016-01-01

    A Monte Carlo-type approach for low- and medium-resolution phasing of single-particle diffraction data is suggested. Firstly, the single-particle phase problem is substituted with the phase problem for an imaginary crystal. A unit cell of this crystal contains a single isolated particle surrounded by a large volume of bulk solvent. The developed phasing procedure then generates a large number of connected and finite molecular masks, calculates their Fourier coefficients, selects the sets with magnitudes that are highly correlated with the experimental values and finally aligns the selected phase sets and calculates the averaged phase values. A test with the known structure of monomeric photosystem II resulted in phases that have 97% correlation with the exact phases in the full 25 Å resolution shell (1054 structure factors) and correlations of 99, 94, 81 and 79% for the resolution shells ∞-60, 60-40, 40-30 and 30-25 Å, respectively. The same procedure may be used for crystallographic ab initio phasing.

  3. Effect of single-particle splitting in the exact wave function of the isovectorial pairing Hamiltonian

    International Nuclear Information System (INIS)

    Lerma H, S.

    2010-01-01

    The structure of the exact wave function of the isovectorial pairing Hamiltonian with nondegenerate single-particle levels is discussed. The way that the single-particle splittings break the quartet condensate solution found for N=Z nuclei in a single degenerate level is established. After a brief review of the exact solution, the structure of the wave function is analyzed and some particular cases are considered where a clear interpretation of the wave function emerges. An expression for the exact wave function in terms of the isospin triplet of pair creators is given. The ground-state wave function is analyzed as a function of pairing strength, for a system of four protons and four neutrons. For small and large values of the pairing strength a dominance of two-pair (quartets) scalar couplings is found, whereas for intermediate values enhancements of the nonscalar couplings are obtained. A correlation of these enhancements with the creation of Cooper-like pairs is observed.

  4. STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF ...

    African Journals Online (AJOL)

    2012-12-31

    Dec 31, 2012 ... of YCu for B1, B2, B3, and L10 phase, and elastic constants Cij (in GPa) for B2 phase. We calculated band structure of YCu compound in the B2 phase at equilibrium volume using the FP-LAPW method within DFT along the higher symmetry directions is presented in Fig. 2. The band structure of this phase ...

  5. Electronic structure and tautomerism of aryl ketones

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); Šket, Boris, E-mail: Boris.Sket@fkkt.uni-lj.si [Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 (Slovenia); McGlynn, S.P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2015-07-15

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed.

  6. Epitaxial graphene electronic structure and transport

    International Nuclear Information System (INIS)

    De Heer, Walt A; Berger, Claire; Wu Xiaosong; Sprinkle, Mike; Hu Yike; Ruan Ming; First, Phillip N; Stroscio, Joseph A; Haddon, Robert; Piot, Benjamin; Faugeras, Clement; Potemski, Marek; Moon, Jeong-Sun

    2010-01-01

    Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective is presented and the unique electronic properties of single and multilayered epitaxial graphenes on electronics grade silicon carbide are reviewed. Early results on transport and the field effect in Si-face grown graphene monolayers provided proof-of-principle demonstrations. Besides monolayer epitaxial graphene, attention is given to C-face grown multilayer graphene, which consists of electronically decoupled graphene sheets. Production, structure and electronic structure are reviewed. The electronic properties, interrogated using a wide variety of surface, electrical and optical probes, are discussed. An overview is given of recent developments of several device prototypes including resistance standards based on epitaxial graphene quantum Hall devices and new ultrahigh frequency analogue epitaxial graphene amplifiers.

  7. Epitaxial graphene electronic structure and transport

    Energy Technology Data Exchange (ETDEWEB)

    De Heer, Walt A; Berger, Claire; Wu Xiaosong; Sprinkle, Mike; Hu Yike; Ruan Ming; First, Phillip N [School of Physics, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Stroscio, Joseph A [Center for Nanoscale Science and Technology, NIST, Gaithersburg, MD 20899 (United States); Haddon, Robert [Center for Nanoscale Science and Engineering, Departments of Chemistry and Chemical and Environmental Engineering, University of California, Riverside, CA 92521 (United States); Piot, Benjamin; Faugeras, Clement; Potemski, Marek [LNCMI -CNRS, Grenoble, 38042 Cedex 9 (France); Moon, Jeong-Sun, E-mail: walt.deheer@physics.gateh.ed [HRL Laboratories LLC, Malibu, CA 90265 (United States)

    2010-09-22

    Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective is presented and the unique electronic properties of single and multilayered epitaxial graphenes on electronics grade silicon carbide are reviewed. Early results on transport and the field effect in Si-face grown graphene monolayers provided proof-of-principle demonstrations. Besides monolayer epitaxial graphene, attention is given to C-face grown multilayer graphene, which consists of electronically decoupled graphene sheets. Production, structure and electronic structure are reviewed. The electronic properties, interrogated using a wide variety of surface, electrical and optical probes, are discussed. An overview is given of recent developments of several device prototypes including resistance standards based on epitaxial graphene quantum Hall devices and new ultrahigh frequency analogue epitaxial graphene amplifiers.

  8. Evolution of Single Particle and Collective properties in the Neutron-Rich Mg Isotopes

    CERN Multimedia

    Reiter, P; Wiens, A; Fitting, J; Lauer, M; Van duppen, P L E; Finke, F

    2002-01-01

    We propose to study the single particle and collective properties of the neutron-rich Mg isotopes in transfer reactions and Coulomb excitation using REX-ISOLDE and MINIBALL. From the Coulomb excitation measurement precise and largely model independent B( E2 ; 0$^{+}_{g.s.}\\rightarrow$ 2$^{+}_{1}$ ) will be determined for the even-even isotopes. For the odd isotopes the distribution of the E2 strength over a few low-lying states will be measured. The sign of the M1/E2 mixing ratio, extracted from angular distributions, is characteristic of the sign of the deformation, as is the resulting level scheme. The neutron-pickup channel in the transfer reactions will allow for a determination of the single particle properties (spin, parity, spectroscopic factors) of these nuclei. This information will give new insights in changes of nuclear structure in the vicinity of the island of deformation around $^{32}$Mg. A total of 24 shifts of REX beam time is requested.

  9. Electronic-structure theory of plutonium chalcogenides

    Czech Academy of Sciences Publication Activity Database

    Shick, Alexander; Havela, L.; Gouder, T.; Rebizant, J.

    2009-01-01

    Roč. 385, č. 1 (2009), 21-24 ISSN 0022-3115 R&D Projects: GA ČR GA202/07/0644; GA MŠk OC 144 Institutional research plan: CEZ:AV0Z10100520 Keywords : electronic structure * electron correlations * photoemission Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.933, year: 2009

  10. Structure of Wet Specimens in Electron Microscopy

    Science.gov (United States)

    Parsons, D. F.

    1974-01-01

    Discussed are past work and recent advances in the use of electron microscopes for viewing structures immersed in gas and liquid. Improved environmental chambers make it possible to examine wet specimens easily. (Author/RH)

  11. Synthesis of micro-sized shell-isolated 3D plasmonic superstructures for in situ single-particle SERS monitoring

    Science.gov (United States)

    Zhang, Kun; Zhao, Jingjing; Ji, Ji; Liu, Baohong

    2016-04-01

    A single-particle SERS system enabling real-time and in situ observation of Au-catalyzed reactions has been developed. Both the catalytic activity and the SERS effect are coupled into a single bi-functional 3D superstructure comprising Au nanosatellites self-assembled onto a shell-insulated Ag microflower core, which eliminates the interference from photocatalysis.A single-particle SERS system enabling real-time and in situ observation of Au-catalyzed reactions has been developed. Both the catalytic activity and the SERS effect are coupled into a single bi-functional 3D superstructure comprising Au nanosatellites self-assembled onto a shell-insulated Ag microflower core, which eliminates the interference from photocatalysis. Electronic supplementary information (ESI) available: Details of the synthesis and characterization of the Ag@SiO2@Au superstructures (SEM and TEM images, UV/vis and SERS spectra). See DOI: 10.1039/c6nr00278a

  12. The single-particle microbeam facility at CEA-Saclay

    Energy Technology Data Exchange (ETDEWEB)

    Khodja, H. [DSM/IRAMIS/SIS2M, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France); CNRS, UMR9956, Laboratoire Pierre Suee, F-91191 Gif-sur-Yvette Cedex (France)], E-mail: hicham.khodja@cea.fr; Hanot, M.; Carriere, M.; Hoarau, J. [DSM/IRAMIS/SIS2M, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France); CNRS, UMR9956, Laboratoire Pierre Suee, F-91191 Gif-sur-Yvette Cedex (France); Angulo, J.F. [DSV, IRCM, SRO, Laboratoire de Genetique de la Radiosensibilite, F-92265 Fontenay aux Roses (France)

    2009-06-15

    Low dose and non-targeted effect studies continue to attract the attention of a growing number of radiobiologists. Experimental setups based on light ion microbeams constitute a tool of choice for this kind of investigations. However, a careful attention must be given to experimental conditions, as setup-induced stress levels should be well below those induced by the irradiation itself. Here, we present the current status of the single-particle microbeam facility that has been developed these last years at the nuclear microprobe of Saclay. The driving idea was to build a facility in which local irradiation studies are performed in an environment close to cellular biology standards. This facility includes unique features, such as (i) a compact setup that allows easy access and vertical irradiation mode, (ii) a collimated beam that can be mechanically positioned under the desired cells at a very fast speed, avoiding the requirement of a focusing element and (iii) a controlled environment (temperature, CO{sub 2}, humidity) that allows performing of very long term experiments on cultured cells. Fluorescent techniques are implemented and permit in situ monitoring of cellular responses to irradiations. Several radiobiological studies are already underway and this will be illustrated with recent results regarding DNA damage and reactive oxygen species signaling time courses following targeted irradiations.

  13. Single particle raster image analysis of diffusion for particle mixtures.

    Science.gov (United States)

    Longfils, M; Röding, M; Altskär, A; Schuster, E; Lorén, N; Särkkä, A; Rudemo, M

    2018-03-01

    Recently we complemented the raster image correlation spectroscopy (RICS) method of analysing raster images via estimation of the image correlation function with the method single particle raster image analysis (SPRIA). In SPRIA, individual particles are identified and the diffusion coefficient of each particle is estimated by a maximum likelihood method. In this paper, we extend the SPRIA method to analyse mixtures of particles with a finite set of diffusion coefficients in a homogeneous medium. In examples with simulated and experimental data with two and three different diffusion coefficients, we show that SPRIA gives accurate estimates of the diffusion coefficients and their proportions. A simple technique for finding the number of different diffusion coefficients is also suggested. Further, we study the use of RICS for mixtures with two different diffusion coefficents and investigate, by plotting level curves of the correlation function, how large the quotient between diffusion coefficients needs to be in order to allow discrimination between models with one and two diffusion coefficients. We also describe a minor correction (compared to published papers) of the RICS autocorrelation function. © 2017 The Authors Journal of Microscopy © 2017 Royal Microscopical Society.

  14. Single particle composition measurements of artificial Calcium Carbonate aerosols

    Science.gov (United States)

    Zorn, S. R.; Mentel, T. F.; Schwinger, T.; Croteau, P. L.; Jayne, J.; Worsnop, D. R.; Trimborn, A.

    2012-12-01

    Mineral dust, with an estimated total source from natural and anthropogenic emissions of up to 2800 Tg/yr, is one of the two largest contributors to total aerosol mass, with only Sea salt having a similar source strength (up to 2600 Tg/yr). The composition of dust particles varies strongly depending on the production process and, most importantly, the source location. Therefore, the composition of single dust particles can be used both to trace source regions of air masses as well as to identify chemical aging processes. Here we present results of laboratory studies on generating artificial calcium carbonate (CaCO3) particles, a model compound for carbonaceous mineral dust particles. Particles were generated by atomizing an aqueous hydrogen carbonate solution. Water was removed using a silica diffusion dryer., then the particles were processed in an oven at temperatures up to 900°C, converting the hydrogen carbonate to its anhydrous form. The resulting aerosol was analyzed using an on-line single particle laser ablation aerosol particle time-of-flight mass spectrometer (LAAPTOF). The results confirm the conversion to calcium carbonate, and validate that the produced particles indeed can be used as a model compound for carbonaceous dust aerosols.

  15. Automated single particle detection and tracking for large microscopy datasets.

    Science.gov (United States)

    Wilson, Rhodri S; Yang, Lei; Dun, Alison; Smyth, Annya M; Duncan, Rory R; Rickman, Colin; Lu, Weiping

    2016-05-01

    Recent advances in optical microscopy have enabled the acquisition of very large datasets from living cells with unprecedented spatial and temporal resolutions. Our ability to process these datasets now plays an essential role in order to understand many biological processes. In this paper, we present an automated particle detection algorithm capable of operating in low signal-to-noise fluorescence microscopy environments and handling large datasets. When combined with our particle linking framework, it can provide hitherto intractable quantitative measurements describing the dynamics of large cohorts of cellular components from organelles to single molecules. We begin with validating the performance of our method on synthetic image data, and then extend the validation to include experiment images with ground truth. Finally, we apply the algorithm to two single-particle-tracking photo-activated localization microscopy biological datasets, acquired from living primary cells with very high temporal rates. Our analysis of the dynamics of very large cohorts of 10 000 s of membrane-associated protein molecules show that they behave as if caged in nanodomains. We show that the robustness and efficiency of our method provides a tool for the examination of single-molecule behaviour with unprecedented spatial detail and high acquisition rates.

  16. Electronic Structure of the Actinide Metals

    DEFF Research Database (Denmark)

    Johansson, B.; Skriver, Hans Lomholt

    1982-01-01

    Some recent experimental photoelectron spectroscopic results for the actinide metals are reviewed and compared with the theoretical picture of the basic electronic structure that has been developed for the actinides during the last decade. In particular the experimental data confirm the change from...... itinerant to localized 5f electron behaviour calculated to take place between plutonium and americium. From experimental data it is shown that the screening of deep core-holes is due to 5f electrons for the lighter actinide elements and 6d electrons for the heavier elements. A simplified model for the full...

  17. Electronic structure and magnetic properties of actinides

    International Nuclear Information System (INIS)

    Fournier, J.-M.

    1975-01-01

    The study of the actinide series shows the change between transition metal behavior and lanthanide behavior, between constant weak paramagnetism for thorium and strong Curie-Weiss paramagnetism for curium. Curium is shown to be the first metal of the actinide series to be magnetically ordered, its Neel temperature being 52K. The magnetic properties of the actinides depending on all the peripheral electrons, their electronic structure was studied and an attempt was made to determine it by means of a phenomenological model. Attempts were also made to interrelate the different physical properties which depend on the outer electronic structure [fr

  18. Cryo-electron microscopy for structural analysis of dynamic biological macromolecules.

    Science.gov (United States)

    Murata, Kazuyoshi; Wolf, Matthias

    2018-02-01

    Since the introduction of what became today's standard for cryo-embedding of biological macromolecules at native conditions more than 30years ago, techniques and equipment have been drastically improved and the structure of biomolecules can now be studied at near atomic resolution by cryo-electron microscopy (cryo-EM) while capturing multiple dynamic states. Here we review the recent progress in cryo-EM for structural studies of dynamic biological macromolecules. We provide an overview of the cryo-EM method and introduce contemporary studies to investigate biomolecular structure and dynamics, including examples from the recent literature. Cryo-EM is a powerful tool for the investigation of biological macromolecular structures including analysis of their dynamics by using advanced image-processing algorithms. The method has become even more widely applicable with present-day single particle analysis and electron tomography. The cryo-EM method can be used to determine the three-dimensional structure of biomacromolecules in near native condition at close to atomic resolution, and has the potential to reveal conformations of dynamic molecular complexes. This article is part of a Special Issue entitled "Biophysical Exploration of Dynamical Ordering of Biomolecular Systems" edited by Dr. Koichi Kato. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

  19. Laboratory Measurements of Single-Particle Polarimetric Spectrum

    Science.gov (United States)

    Gritsevich, M.; Penttila, A.; Maconi, G.; Kassamakov, I.; Helander, P.; Puranen, T.; Salmi, A.; Hæggström, E.; Muinonen, K.

    2017-12-01

    Measuring scattering properties of different targets is important for material characterization, remote sensing applications, and for verifying theoretical results. Furthermore, there are usually simplifications made when we model targets and compute the scattering properties, e.g., ideal shape or constant optical parameters throughout the target material. Experimental studies help in understanding the link between the observed properties and computed results. Experimentally derived Mueller matrices of studied particles can be used as input for larger-scale scattering simulations, e.g., radiative transfer computations. This method allows to bypass the problem of using an idealized model for single-particle optical properties. While existing approaches offer ensemble- and orientation-averaged particle properties, our aim is to measure individual particles with controlled or known orientation. With the newly developed scatterometer, we aim to offer novel possibility to measure single, small (down to μm-scale) targets and their polarimetric spectra. This work presents an experimental setup that measures light scattered by a fixed small particle with dimensions ranging between micrometer and millimeter sizes. The goal of our setup is nondestructive characterization of such particles by measuring light of multiple wavelengths scattered in 360° in a horizontal plane by an ultrasonically levitating sample, whilst simultaneously controlling its 3D position and orientation. We describe the principles and design of our instrument and its calibration. We also present example measurements of real samples. This study was conducted under the support from the European Research Council, in the frame of the Advanced Grant project No. 320773 `Scattering and Absorption of Electromagnetic Waves in Particulate Media' (SAEMPL).

  20. Drift correction of the dissolved signal in single particle ICPMS.

    Science.gov (United States)

    Cornelis, Geert; Rauch, Sebastien

    2016-07-01

    A method is presented where drift, the random fluctuation of the signal intensity, is compensated for based on the estimation of the drift function by a moving average. It was shown using single particle ICPMS (spICPMS) measurements of 10 and 60 nm Au NPs that drift reduces accuracy of spICPMS analysis at the calibration stage and during calculations of the particle size distribution (PSD), but that the present method can again correct the average signal intensity as well as the signal distribution of particle-containing samples skewed by drift. Moreover, deconvolution, a method that models signal distributions of dissolved signals, fails in some cases when using standards and samples affected by drift, but the present method was shown to improve accuracy again. Relatively high particle signals have to be removed prior to drift correction in this procedure, which was done using a 3 × sigma method, and the signals are treated separately and added again. The method can also correct for flicker noise that increases when signal intensity is increased because of drift. The accuracy was improved in many cases when flicker correction was used, but when accurate results were obtained despite drift, the correction procedures did not reduce accuracy. The procedure may be useful to extract results from experimental runs that would otherwise have to be run again. Graphical Abstract A method is presented where a spICP-MS signal affected by drift (left) is corrected (right) by adjusting the local (moving) averages (green) and standard deviations (purple) to the respective values at a reference time (red). In combination with removing particle events (blue) in the case of calibration standards, this method is shown to obtain particle size distributions where that would otherwise be impossible, even when the deconvolution method is used to discriminate dissolved and particle signals.

  1. Creation of giant two-dimensional crystal of zinc oxide nanodisk by method of single-particle layer of organo-modified inorganic fine particles.

    Science.gov (United States)

    Meng, Qi; Honda, Nanami; Uchida, Saki; Hashimoto, Kazuaki; Shibata, Hirobumi; Fujimori, Atsuhiro

    2015-09-01

    In this study, the formation and structure of a single-particle layer of organo-zinc oxide are investigated using surface-pressure-area (π-A) isotherms, out-of-plane X-ray diffraction (XRD) analysis, and atomic force microscopy (AFM). Further, techniques for achieving the solubilization of inorganic fine particles in general solvents have been proposed, and a single-particle layer has been formed using such an inorganic solution as a "spreading solution" for an interfacial film. Surface modification of ZnO is performed using a long-chain carboxylic acid. Accordingly, a regular arrangement of ZnO can be easily achieved in order to overcome the relatively weak van der Walls interactions between inorganic materials. A condensed Langmuir monolayer of these particles is also formed. A multiparticle layered structure is constructed by the Langmuir-Blodgett (LB) technique. Out-of-plane XRD measurement results for a single-particle layer of organo-ZnO clearly show a sharp peak at 42 Å. This peak is attributed to the distance between ZnO layers. The AFM image of this single-particle layer of organo-ZnO shows a particle assembly with a uniform height of 60 nm. These aggregated particles form large two-dimensional crystals. In other words, a regular periodic structure along the c-axis and a condensed single-particle layer had been fabricated using Langmuir and LB techniques. Copyright © 2015 Elsevier Inc. All rights reserved.

  2. The Electronic Structure of Amorphous Carbon Nanodots.

    Science.gov (United States)

    Margraf, Johannes T; Strauss, Volker; Guldi, Dirk M; Clark, Timothy

    2015-06-18

    We have studied hydrogen-passivated amorphous carbon nanostructures with semiempirical molecular orbital theory in order to provide an understanding of the factors that affect their electronic properties. Amorphous structures were first constructed using periodic calculations in a melt/quench protocol. Pure periodic amorphous carbon structures and their counterparts doped with nitrogen and/or oxygen feature large electronic band gaps. Surprisingly, descriptors such as the elemental composition and the number of sp(3)-atoms only influence the electronic structure weakly. Instead, the exact topology of the sp(2)-network in terms of effective conjugation defines the band gap. Amorphous carbon nanodots of different structures and sizes were cut out of the periodic structures. Our calculations predict the occurrence of localized electronic surface states, which give rise to interesting effects such as amphoteric reactivity and predicted optical band gaps in the near-UV/visible range. Optical and electronic gaps display a dependence on particle size similar to that of inorganic colloidal quantum dots.

  3. Decay modes of high-lying single-particle states in [sup 209]Pb

    Energy Technology Data Exchange (ETDEWEB)

    Beaumel, D.; Fortier, S.; Gales, S.; Guillot, J.; Langevin-Joliot, H.; Laurent, H.; Maison, J.M.; Vernotte, J.; Bordewijk, J.A.; Brandenburg, S.; Krasznahorkay, A.; Crawley, G.M.; Massolo, C.P.; Renteria, M. (Institut de Physique Nucleaire, Institut National de Physique Nucleaire et de Physique des Particules Centre National de la Recherche Scientifique, 91406 Orsay Cedex (France) Kernfysisch Versneller Instituut, 9747AA Groningen (Netherlands) National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, Michigan 48824 (United States) Departamento de Fisica, Fac. Cs. Exactas, Universidad Nacional de La Plata, CC No. 67, 1900 La Plata (Argentina))

    1994-05-01

    The neutron decay of high-lying single-particle states in [sup 209]Pb excited by means of the ([alpha],[sup 3]He) reaction has been investigated at 122 MeV incident energy using a multidetector array. The high spin values of these states, inferred from previous inclusive experiments, are confirmed by the present data involving angular correlation measurements and the determination of branching ratios to low lying levels in [sup 208]Pb. The structure located between 8.5 and 12 MeV excitation energy in [sup 209]Pb displays large departures from a pure statistical decay with significant direct feeding of the low-lying collective states (3[sup [minus

  4. Decay modes of high-lying single-particle states in 209Pb

    International Nuclear Information System (INIS)

    Beaumel, D.; Fortier, S.; Gales, S.; Guillot, J.; Crawley, G.M.; Massolo, C.P.; Renteria, M.

    1993-01-01

    The neutron decay of high-lying single-particle states in 209 Pb excited by means of the (α, 3 He) reaction has been investigated at 122 MeV incident energy using the multidetector array EDEN. The high spin values of these states, inferred from previous inclusive experiments, are confirmed by the present data involving angular correlation measurements and the determination of branching ratios to low lying levels in 208 Pb. The structure located between 8.5 and 12 MeV excitation energy in 209 Pb displays large departures from a pure statistical decay with significant direct feeding of the low-lying collective states (3 - ,5 - ) of 208 Pb. At higher excitation energy up to 20 MeV, the measured neutron decay is in agreement with the predictions of the statistical model. (authors). 24 refs., 16 figs., 2 tabs

  5. Quasifree (p , 2 p ) Reactions on Oxygen Isotopes: Observation of Isospin Independence of the Reduced Single-Particle Strength

    Science.gov (United States)

    Atar, L.; Paschalis, S.; Barbieri, C.; Bertulani, C. A.; Díaz Fernández, P.; Holl, M.; Najafi, M. A.; Panin, V.; Alvarez-Pol, H.; Aumann, T.; Avdeichikov, V.; Beceiro-Novo, S.; Bemmerer, D.; Benlliure, J.; Boillos, J. M.; Boretzky, K.; Borge, M. J. G.; Caamaño, M.; Caesar, C.; Casarejos, E.; Catford, W.; Cederkall, J.; Chartier, M.; Chulkov, L.; Cortina-Gil, D.; Cravo, E.; Crespo, R.; Dillmann, I.; Elekes, Z.; Enders, J.; Ershova, O.; Estrade, A.; Farinon, F.; Fraile, L. M.; Freer, M.; Galaviz Redondo, D.; Geissel, H.; Gernhäuser, R.; Golubev, P.; Göbel, K.; Hagdahl, J.; Heftrich, T.; Heil, M.; Heine, M.; Heinz, A.; Henriques, A.; Hufnagel, A.; Ignatov, A.; Johansson, H. T.; Jonson, B.; Kahlbow, J.; Kalantar-Nayestanaki, N.; Kanungo, R.; Kelic-Heil, A.; Knyazev, A.; Kröll, T.; Kurz, N.; Labiche, M.; Langer, C.; Le Bleis, T.; Lemmon, R.; Lindberg, S.; Machado, J.; Marganiec-Gałązka, J.; Movsesyan, A.; Nacher, E.; Nikolskii, E. Y.; Nilsson, T.; Nociforo, C.; Perea, A.; Petri, M.; Pietri, S.; Plag, R.; Reifarth, R.; Ribeiro, G.; Rigollet, C.; Rossi, D. M.; Röder, M.; Savran, D.; Scheit, H.; Simon, H.; Sorlin, O.; Syndikus, I.; Taylor, J. T.; Tengblad, O.; Thies, R.; Togano, Y.; Vandebrouck, M.; Velho, P.; Volkov, V.; Wagner, A.; Wamers, F.; Weick, H.; Wheldon, C.; Wilson, G. L.; Winfield, J. S.; Woods, P.; Yakorev, D.; Zhukov, M.; Zilges, A.; Zuber, K.; R3B Collaboration

    2018-01-01

    Quasifree one-proton knockout reactions have been employed in inverse kinematics for a systematic study of the structure of stable and exotic oxygen isotopes at the R3B /LAND setup with incident beam energies in the range of 300 - 450 MeV /u . The oxygen isotopic chain offers a large variation of separation energies that allows for a quantitative understanding of single-particle strength with changing isospin asymmetry. Quasifree knockout reactions provide a complementary approach to intermediate-energy one-nucleon removal reactions. Inclusive cross sections for quasifree knockout reactions of the type O A (p ,2 p )N-1A have been determined and compared to calculations based on the eikonal reaction theory. The reduction factors for the single-particle strength with respect to the independent-particle model were obtained and compared to state-of-the-art ab initio predictions. The results do not show any significant dependence on proton-neutron asymmetry.

  6. A local-optimization refinement algorithm in single particle analysis for macromolecular complex with multiple rigid modules

    Directory of Open Access Journals (Sweden)

    Hong Shan

    2015-12-01

    Full Text Available ABSTRACT Single particle analysis, which can be regarded as an average of signals from thousands or even millions of particle projections, is an efficient method to study the three-dimensional structures of biological macromolecules. An intrinsic assumption in single particle analysis is that all the analyzed particles must have identical composition and conformation. Thus specimen heterogeneity in either composition or conformation has raised great challenges for high-resolution analysis. For particles with multiple conformations, inaccurate alignments and orientation parameters will yield an averaged map with diminished resolution and smeared density. Besides extensive classification approaches, here based on the assumption that the macromolecular complex is made up of multiple rigid modules whose relative orientations and positions are in slight fluctuation around equilibriums, we propose a new method called as local optimization refinement to address this conformational heterogeneity for an improved resolution. The key idea is to optimize the orientation and shift parameters of each rigid module and then reconstruct their three-dimensional structures individually. Using simulated data of 80S/70S ribosomes with relative fluctuations between the large (60S/50S and the small (40S/30S subunits, we tested this algorithm and found that the resolutions of both subunits are significantly improved. Our method provides a proof-of-principle solution for high-resolution single particle analysis of macromolecular complexes with dynamic conformations.

  7. A local-optimization refinement algorithm in single particle analysis for macromolecular complex with multiple rigid modules.

    Science.gov (United States)

    Shan, Hong; Wang, Zihao; Zhang, Fa; Xiong, Yong; Yin, Chang-Cheng; Sun, Fei

    2016-01-01

    Single particle analysis, which can be regarded as an average of signals from thousands or even millions of particle projections, is an efficient method to study the three-dimensional structures of biological macromolecules. An intrinsic assumption in single particle analysis is that all the analyzed particles must have identical composition and conformation. Thus specimen heterogeneity in either composition or conformation has raised great challenges for high-resolution analysis. For particles with multiple conformations, inaccurate alignments and orientation parameters will yield an averaged map with diminished resolution and smeared density. Besides extensive classification approaches, here based on the assumption that the macromolecular complex is made up of multiple rigid modules whose relative orientations and positions are in slight fluctuation around equilibriums, we propose a new method called as local optimization refinement to address this conformational heterogeneity for an improved resolution. The key idea is to optimize the orientation and shift parameters of each rigid module and then reconstruct their three-dimensional structures individually. Using simulated data of 80S/70S ribosomes with relative fluctuations between the large (60S/50S) and the small (40S/30S) subunits, we tested this algorithm and found that the resolutions of both subunits are significantly improved. Our method provides a proof-of-principle solution for high-resolution single particle analysis of macromolecular complexes with dynamic conformations.

  8. Electronic structure of the actinide dioxides

    International Nuclear Information System (INIS)

    Kelly, P.J.

    1980-03-01

    The electronic properties of the fluorite structured actinide dioxides have been investigated using the linear muffin tin orbital method in the atomic sphere approximation. CaF 2 with the same structure was also studied because of the relative simplicity of its electronic structure and the greater amount of experimental data available. Band structures were calculated both non self consistently and self consistently. In the non self consistent calculations the effect of changing the approximation to the exchange-correlation potential and the starting atomic configurations was examined. Using the concepts of canonical bands the effects of hybridization were investigated. In particular the 5f electrons included in the band picture were found to mix more strongly into the valence band than indicated by experiment. On this basis the 5f electrons were not included in self consistent calculations which in the density functional formalism are capable of yielding ground state properties. Because of the non participation of the f electrons in the bonding UO 2 only was considered as representative of the actinide dioxides. For comparison CaF 2 was also examined. Using Pettifor's pressure formula to determine the equilibrium condition the lattice constants were calculated to be 0.5% and 5% respectively below the experimental values. (author)

  9. Planck scale physics of the single-particle Schrödinger equation ...

    Indian Academy of Sciences (India)

    August 2002 physics pp. 375–383. Planck scale physics of the single-particle Schrödinger equation with gravitational self-interaction. VIKRAM SONI. National Physical Laboratory, K.S. Krishnan Marg, New Delhi 110 016, India. Abstract. We consider the modification of a single-particle Schrödinger equation by the inclusion.

  10. The Electronic Structure of Heavy Element Complexes

    Energy Technology Data Exchange (ETDEWEB)

    Bursten, Bruce E.

    2000-07-25

    The area of study is the bonding in heavy element complexes, and the application of more sophisticated electronic structure theories. Progress is recounted in several areas: (a) technological advances and current methodologies - Relativistic effects are extremely important in gaining an understanding of the electronic structure of compounds of the actinides, transactinides, and other heavy elements. Therefore, a major part of the continual benchmarking was the proper inclusion of the appropriate relativistic effects for the properties under study. (b) specific applications - These include organoactinide sandwich complexes, CO activation by actinide atoms, and theoretical studies of molecules of the transactinide elements. Finally, specific directions in proposed research are described.

  11. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  12. Structural stability and electronic structure of YCu ductile ...

    African Journals Online (AJOL)

    We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized ...

  13. Sample preparation of biological macromolecular assemblies for the determination of high-resolution structures by cryo-electron microscopy.

    Science.gov (United States)

    Stark, Holger; Chari, Ashwin

    2016-02-01

    Single particle cryo-EM has recently developed into a powerful tool to determine the 3D structure of macromolecular complexes at near-atomic resolution, which allows structural biologists to build atomic models of proteins. All technical aspects of cryo-EM technology have been considerably improved over the last two decades, including electron microscopic hardware, image processing software and the ever growing speed of computers. This leads to a more widespread use of the technique, and it can be anticipated that further automation of electron microscopes and image processing tools will soon fully shift the focus away from the technological aspects, onto biological questions that can be answered. In single particle cryo-EM, no crystals of a macromolecule are required. In contrast to X-ray crystallography, this significantly facilitates structure determination by cryo-EM. Nevertheless, a relatively high level of biochemical control is still essential to obtain high-resolution structures by cryo-EM, and it can be anticipated that the success of the cryo-EM technology goes hand in hand with further developments of sample purification and preparation techniques. This will allow routine high-resolution structure determination of the many macromolecular complexes of the cell that until now represent evasive targets for X-ray crystallographers. Here we discuss the various biochemical tools that are currently available and the existing sample purification and preparation techniques for cryo-EM grid preparation that are needed to obtain high-resolution images for structure determination. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  14. Electronic structure and properties of hydroxyalkyl radicals

    International Nuclear Information System (INIS)

    Kosobutskij, V.S.; Majboroda, V.D.; Petryaev, E.P.

    1989-01-01

    Quantum-chemical calculation using the MNDo method of hydroxymethyl and hydroxyethyl radicals and corresponding anion-radicals is made. Electron structure of radical particles differs considerably from the structure of initial alcohols. From the viewpoint of perturbation theory of molecular orbitals it is shown that noncoupled electron in hydroxyalkyl radicals and radical-anions occupies the loosening orbital. For this reason the above-mentioned particles easily enter the reactions of electron transfer on the acceptor and are not active in reactions of break-off and addition via binary bond. Theoretical concepts are confirmed by experimental data, obtained when studying gamma-radiolysis of methanol solution in water and in 5M NaOH aqueous solution (dose rate is 0.478 Gy/s, dose range is 0.796-4.293 kGy)

  15. Optical, magnetic, and single-particle excitations in the multiband Hubbard model for cuprate superconductors

    Science.gov (United States)

    Wagner, J.; Hanke, W.; Scalapino, D. J.

    1991-05-01

    On the basis of exact diagonalizations, a comparative study of two-particle optical and magnetic, as well as single-particle, excitations is presented for a two-dimensional (2D) multiorbital Hubbard model. For reasonable parameter sets appropriate for the cuprate superconductors, the single-particle excitations display strongly correlated states related to the Zhang-Rice Cu-O singlet construction. These states define the gap (to the upper Hubbard band) at half-filling and become partially occupied by doping holes in our 2×2 unit-cell system. The optical results, which are the first quantitative calculations performed for realistic parameters of the three-band Hubbard model, clearly show three allowed optical transitions: (i) itinerant motion of the Cu-O singlets, having (for doping concentrations x≠0) a spectral Drude distribution around ω=0 with spectral weight proportional to x; (ii) unbinding of the O hole from the Cu spin in the singlet. This gives, in particular, a strong absorption peak due to singlet-->nonbonding oxygen transitions, again with relative weight ~x. It is roughly centered at ω~JKondoUpd. They show a pronounced excitonic effect due to the p-d interaction Upd and have a reduced spectral weight shifted to higher energies for increased dopings. Findings (i)-(iii) are in general accordance with recent experimental data. Our study of the low-energy absorption is complemented with a numerical scaling analysis of the Drude weight in 1D, where, in particular, we find an interesting violation of Lenz's law for 4n-site Hubbard rings. Finally, the magnetic structure factor is calculated for the 2D case. For finite doping it contains a peak at 2JKondo, which should be detectable in experiment.

  16. Structure refinement from precession electron diffraction data.

    Science.gov (United States)

    Palatinus, Lukáš; Jacob, Damien; Cuvillier, Priscille; Klementová, Mariana; Sinkler, Wharton; Marks, Laurence D

    2013-03-01

    Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initio structure solution. In this work it is demonstrated that precession electron diffraction data can also be successfully used for structure refinement, if the dynamical theory of diffraction is used for the calculation of diffracted intensities. The method is demonstrated on data from three materials - silicon, orthopyroxene (Mg,Fe)(2)Si(2)O(6) and gallium-indium tin oxide (Ga,In)(4)Sn(2)O(10). In particular, it is shown that atomic occupancies of mixed crystallographic sites can be refined to an accuracy approaching X-ray or neutron diffraction methods. In comparison with conventional electron diffraction data, the refinement against precession diffraction data yields significantly lower figures of merit, higher accuracy of refined parameters, much broader radii of convergence, especially for the thickness and orientation of the sample, and significantly reduced correlations between the structure parameters. The full dynamical refinement is compared with refinement using kinematical and two-beam approximations, and is shown to be superior to the latter two.

  17. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  18. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    2015-05-29

    May 29, 2015 ... Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the ...

  19. Electronic structure of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  20. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens

    2010-01-01

    A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...

  1. Synthesis, spectroscopic characterization and electronic structure of ...

    Indian Academy of Sciences (India)

    Unknown

    Copper(I) carbene complex; carbene complex synthesis; Cu(I)–carbene electronic structure. 1. Introduction. Metal carbene complexes are arguably the most ver- satile organometallic reagents that have been devel- oped for organic synthesis.1 Different reactions of these complexes have been reported since their dis-.

  2. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    Boron isotope effect [2] has been observed in MgB2 re- vealing that the pairing mechanism leading to superconductivity is of phononic origin. The electronic band structure combined with strong coupling superconductivity theory can therefore be expected to give a good quantitative description of this compound. Motivated.

  3. Electronic structures of ruthenium complexes encircling non ...

    Indian Academy of Sciences (India)

    Electronic structural forms of selected mononuclear and dinuclear ruthenium complexes encompassing redox non-innocent terminal as well as bridging ligands have been addressed. The sensitive valence and spin situations of the complexes have been established in the native and accessible redox states via detailed ...

  4. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    Abstract. Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant ...

  5. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    Abstract. Results of ab initio electronic structure calculations on the compound MgB2 using the. FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent ...

  6. THEORETICAL STUDY ON ELECTRONIC STRUCTURES AND ...

    African Journals Online (AJOL)

    THEORETICAL STUDY ON ELECTRONIC STRUCTURES AND SPECTROSCOPY OF TRIARYLBORANE SUBSTITUTED BY THIOPHENE. ... Also, the 13C chemical shifts of the carbon atoms on the phenyl rings in these compounds are upfield relative to those of the same carbon atoms in the parent compound.

  7. A tilt-pair based method for assigning the projection directions of randomly oriented single-particle molecules.

    Science.gov (United States)

    Ueno, Yutaka; Mine, Shouhei; Kawasaki, Kazunori

    2015-04-01

    In this article, we describe an improved method to assign the projection angle for averaged images using tilt-pair images for three-dimensional reconstructions from randomly oriented single-particle molecular images. Our study addressed the so-called 'initial volume problem' in the single-particle reconstruction, which involves estimation of projection angles of the particle images. The projected images of the particles in different tilt observations were mixed and averaged for the characteristic views. After the ranking of these group average images in terms of reliable tilt angle information, mutual tilt angles between images are assigned from the constituent tilt-pair information. Then, multiples of the conical tilt series are made and merged to construct a network graph of the particle images in terms of projection angles, which are optimized for the three-dimensional reconstruction. We developed the method with images of a synthetic object and applied it to a single-particle image data set of the purified deacetylase from archaea. With the introduction of low-angle tilt observations to minimize unfavorable imaging conditions due to tilting, the results demonstrated reasonable reconstruction models without imposing symmetry to the structure. This method also guides its users to discriminate particle images of different conformational state of the molecule. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  8. Development of a high throughput single-particle screening for inorganic semiconductor nanorods as neural voltage sensor

    Science.gov (United States)

    Kuo, Yung; Park, Kyoungwon; Li, Jack; Ingargiola, Antonino; Park, Joonhyuck; Shvadchak, Volodymyr; Weiss, Shimon

    2017-08-01

    Monitoring membrane potential in neurons requires sensors with minimal invasiveness, high spatial and temporal (sub-ms) resolution, and large sensitivity for enabling detection of sub-threshold activities. While organic dyes and fluorescent proteins have been developed to possess voltage-sensing properties, photobleaching, cytotoxicity, low sensitivity, and low spatial resolution have obstructed further studies. Semiconductor nanoparticles (NPs), as prospective voltage sensors, have shown excellent sensitivity based on Quantum confined Stark effect (QCSE) at room temperature and at single particle level. Both theory and experiment have shown their voltage sensitivity can be increased significantly via material, bandgap, and structural engineering. Based on theoretical calculations, we synthesized one of the optimal candidates for voltage sensors: 12 nm type-II ZnSe/CdS nanorods (NRs), with an asymmetrically located seed. The voltage sensitivity and spectral shift were characterized in vitro using spectrally-resolved microscopy using electrodes grown by thin film deposition, which "sandwich" the NRs. We characterized multiple batches of such NRs and iteratively modified the synthesis to achieve higher voltage sensitivity (ΔF/F> 10%), larger spectral shift (>5 nm), better homogeneity, and better colloidal stability. Using a high throughput screening method, we were able to compare the voltage sensitivity of our NRs with commercial spherical quantum dots (QDs) with single particle statistics. Our method of high throughput screening with spectrally-resolved microscope also provides a versatile tool for studying single particles spectroscopy under field modulation.

  9. Electronic structure and electron dynamics at Si(100)

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Max-Born-Institut, Berlin (Germany); Kutschera, M.; Schmidt, R.; Orth, C.; Fauster, T. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Rohlfing, M. [International University Bremen, School of Engineering and Science, P.O. Box 750 561, Bremen (Germany)

    2005-02-01

    The electronic structure and electron dynamics at a Si(100) surface is studied by two-photon photoemission (2PPE). At 90 K the occupied D{sub up} dangling-bond state is located 150{+-}50 meV below the valence-band maximum (VBM) at the center of the surface Brillouin zone anti {gamma} and exhibits an effective hole mass of (0.5{+-}0.15)m{sub e}. The unoccupied D{sub down} band has a local minimum at anti {gamma} at 650{+-}50 meV above the VBM and shows strong dispersion along the dimer rows of the c(4 x 2) reconstructed surface. At 300 K the D{sub down} position shifts comparable to the Si conduction-band minimum by 40 meV to lower energies but the dispersion of the dangling-bond states is independent of temperature. The surface band bending for p-doped silicon is less than 30 meV, while acceptor-type defects cause significant and preparation-dependent band bending on n-doped samples. 2PPE spectra of Si(100) are dominated by interband transitions between the occupied and unoccupied surface states and emission out of transiently and permanently charged surface defects. Including electron-hole interaction in many-body calculations of the quasi-particle band structure leads us to assign a dangling-bond split-off state to a quasi-one-dimensional surface exciton with a binding energy of 130 meV. Electrons resonantly excited to the unoccupied D{sub down} dangling-bond band with an excess energy of about 350 meV need 1.5{+-}0.2 ps to scatter via phonon emission to the band bottom at anti {gamma} and relax within 5 ps with an excited hole in the occupied surface band to form an exciton living for nanoseconds. (orig.)

  10. Single Particle Soot Photometer intercomparison at the AIDA chamber

    Directory of Open Access Journals (Sweden)

    M. Laborde

    2012-12-01

    Full Text Available Soot particles, consisting of black carbon (BC, organic carbon (OC, inorganic salts, and trace elements, are emitted into the atmosphere during incomplete combustion. Accurate measurements of atmospheric BC are important as BC particles cause adverse health effects and impact the climate.

    Unfortunately, the accurate measurement of the properties and mass concentrations of BC particles remains difficult. The Single Particle Soot Photometer (SP2 can contribute to improving this situation by measuring the mass of refractory BC in individual particles as well as its mixing state.

    Here, the results of the first detailed SP2 intercomparison, involving 6 SP2s from 6 different research groups, are presented, including the most evolved data products that can presently be calculated from SP2 measurements.

    It was shown that a detection efficiency of almost 100% down to 1 fg BC per particle can readily be achieved, and that this limit can be pushed down to ∼0.2 fg BC with optimal SP2 setup. Number and mass size distributions of BC cores agreed within ±5% and ±10%, respectively, in between the SP2s, with larger deviations in the range below 1 fg BC.

    The accuracy of the SP2's mass concentration measurement depends on the calibration material chosen. The SP2 has previously been shown to be equally sensitive to fullerene soot and ambient BC from sources where fossil fuel was dominant and less sensitive to fullerene soot than to Aquadag. Fullerene soot was therefore chosen as the standard calibration material by the SP2 user community; however, many data sets rely solely on Aquadag calibration measurements. The difference in SP2 sensitivity was found to be almost equal (fullerene soot to Aquadag response ratio of ∼0.75 at 8.9 fg BC for all SP2s. This allows the calculation of a fullerene soot equivalent calibration curve from a measured Aquadag calibration, when no fullerene soot calibration is available. It could be

  11. Water channel structures analysed by electron crystallography.

    Science.gov (United States)

    Tani, Kazutoshi; Fujiyoshi, Yoshinori

    2014-05-01

    The mechanisms underlying water transport through aquaporin (AQP) have been debated for two decades. The water permeation phenomenon of AQP seems inexplicable because the Grotthuss mechanism does not allow for simultaneous fast water permeability and inhibition of proton transfer through the hydrogen bonds of water molecules. The AQP1 structure determined by electron crystallography provided the first insights into the proton exclusion mechanism despite fast water permeation. Although several studies have provided clues about the mechanism based on the AQP structure, each proposed mechanism remains incomplete. The present review is focused on AQP function and structure solved by electron crystallography in an attempt to fill the gaps between the findings in the absence and presence of lipids. Many AQP structures can be superimposed regardless of the determination method. The AQP fold is preserved even under conditions lacking lipids, but the water arrangement in the channel pore differs. The differences might be explained by dipole moments formed by the two short helices in the lipid bilayer. In addition, structure analyses of double-layered two-dimensional crystals of AQP suggest an array formation and cell adhesive function. Electron crystallography findings not only have contributed to resolve some of the water permeation mechanisms, but have also elucidated the multiple functions of AQPs in the membrane. The roles of AQPs in the brain remain obscure, but their multiple activities might be important in the regulation of brain and other biological functions. This article is part of a Special Issue entitled Aquaporins. © 2013.

  12. Cryo-transmission electron microscopy structure of a gigadalton peptide fiber of de novo design.

    Science.gov (United States)

    Sharp, Thomas H; Bruning, Marc; Mantell, Judith; Sessions, Richard B; Thomson, Andrew R; Zaccai, Nathan R; Brady, R Leo; Verkade, Paul; Woolfson, Derek N

    2012-08-14

    Nature presents various protein fibers that bridge the nanometer to micrometer regimes. These structures provide inspiration for the de novo design of biomimetic assemblies, both to address difficulties in studying and understanding natural systems, and to provide routes to new biomaterials with potential applications in nanotechnology and medicine. We have designed a self-assembling fiber system, the SAFs, in which two small α-helical peptides are programmed to form a dimeric coiled coil and assemble in a controlled manner. The resulting fibers are tens of nm wide and tens of μm long, and, therefore, comprise millions of peptides to give gigadalton supramolecular structures. Here, we describe the structure of the SAFs determined to approximately 8 Å resolution using cryotransmission electron microscopy. Individual micrographs show clear ultrastructure that allowed direct interpretation of the packing of individual α-helices within the fibers, and the construction of a 3D electron density map. Furthermore, a model was derived using the cryotransmission electron microscopy data and side chains taken from a 2.3 Å X-ray crystal structure of a peptide building block incapable of forming fibers. This was validated using single-particle analysis techniques, and was stable in prolonged molecular-dynamics simulation, confirming its structural viability. The level of self-assembly and self-organization in the SAFs is unprecedented for a designed peptide-based material, particularly for a system of considerably reduced complexity compared with natural proteins. This structural insight is a unique high-resolution description of how α-helical fibrils pack into larger protein fibers, and provides a basis for the design and engineering of future biomaterials.

  13. Electronic structure and electron momentum density in TiSi

    Energy Technology Data Exchange (ETDEWEB)

    Ghaleb, A.M. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq); Mohammad, F.M. [Department of Physics, College of Science, University of Tikreet, Tikreet (Iraq); Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Sharma, Mukesh [Physics Division, Forensic Science Laboratory, Jaipur, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)

    2013-03-01

    We report the electron momentum density in titanium monosilicide using {sup 241}Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  14. Electronic structure and electron momentum density in TiSi

    International Nuclear Information System (INIS)

    Ghaleb, A.M.; Mohammad, F.M.; Sahariya, Jagrati; Sharma, Mukesh; Ahuja, B.L.

    2013-01-01

    We report the electron momentum density in titanium monosilicide using 241 Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi

  15. cisTEM, user-friendly software for single-particle image processing.

    Science.gov (United States)

    Grant, Timothy; Rohou, Alexis; Grigorieff, Nikolaus

    2018-03-07

    We have developed new open-source software called cis TEM (computational imaging system for transmission electron microscopy) for the processing of data for high-resolution electron cryo-microscopy and single-particle averaging. cis TEM features a graphical user interface that is used to submit jobs, monitor their progress, and display results. It implements a full processing pipeline including movie processing, image defocus determination, automatic particle picking, 2D classification, ab-initio 3D map generation from random parameters, 3D classification, and high-resolution refinement and reconstruction. Some of these steps implement newly-developed algorithms; others were adapted from previously published algorithms. The software is optimized to enable processing of typical datasets (2000 micrographs, 200 k - 300 k particles) on a high-end, CPU-based workstation in half a day or less, comparable to GPU-accelerated processing. Jobs can also be scheduled on large computer clusters using flexible run profiles that can be adapted for most computing environments. cis TEM is available for download from cistem.org. © 2018, Grant et al.

  16. Accelerators for critical experiments involving single-particle upset in solid-state microcircuits

    Science.gov (United States)

    Zoutendyk, J. A.

    1985-01-01

    Charged-particle interactions in microelectronic circuit chips (integrated circuits) present a particularly insidious problem for solid-state electronic systems due to the generation of soft errors or single-particle event upset (SEU) by either cosmic rays or other radiation sources. Particle accelerators are used to provide both light and heavy ions in order to assess the propensity of integrated circuit chips for SEU. Critical aspects of this assessment involve the ability to analytically model SEU for the prediction of error rates in known radiation environments. In order to accurately model SEU, the measurement and prediction of energy deposition in the form of an electron-hole plasma generated along an ion track is of paramount importance. This requires the use of accelerators which allow for ease in both energy control (change of energy) and change of ion species. This and other aspects of ion-beam control and diagnostics (e.g., uniformity and flux) are of critical concern for the experimental verification of theoretical SEU models.

  17. Cryo-electron microscopy structure of a human PRMT5:MEP50 complex.

    Science.gov (United States)

    Timm, David E; Bowman, Valorie; Madsen, Russell; Rauch, Charles

    2018-01-01

    Protein arginine methyl transferase 5 (PRMT5) is a signaling protein and histone modifying enzyme that is important in many cellular processes, including regulation of eukaryotic gene transcription. Reported here is a 3.7 Å structure of PRMT5, solved in complex with regulatory binding subunit MEP50 (methylosome associated protein 50, WDR77, p44), by single particle (SP) cryo-Electron Microscopy (cryo-EM) using micrographs of particles that are visibly crowded and aggregated. Despite suboptimal micrograph appearance, this cryo-EM structure is in good agreement with previously reported crystal structures of the complex, which revealed a 450 kDa hetero-octameric assembly having internal D2 symmetry. The catalytic PRMT5 subunits form a core tetramer and the MEP50 subunits are arranged peripherally in complex with the PRMT5 N-terminal domain. The cryo-EM reconstruction shows good side chain definition and shows a well-resolved peak for a bound dehydrosinefungin inhibitor molecule. These results demonstrate the applicability of cryo-EM in determining structures of human protein complexes of biomedical significance and suggests cryo-EM could be further utilized to understand PRMT5 interactions with other biologically important binding proteins and ligands.

  18. Many-particle nucleon-nucleon forces from nuclear single-particle states

    OpenAIRE

    Birbrair, B. L.; Ryazanov, V. I.

    1999-01-01

    As follows from the energies of single-particle states in ^{40}Ca, ^{90}Zr and ^{208}Pb nuclei the contribution of many-particle NN forces to the nuclear single-particle potential is at least the sum of repulsive and attractive parts resulting from three-particle and four-particle forces respectively. In addition the specified nucleon density distributions in the above nuclei are determined from both the 1 GeV proton-nucleus elastic scattering and the single-particle energies.

  19. Electrons and photons in periodic structures

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor

    This thesis concerns various theoretical proposals for engineering dispersion relations of photons and electrons for particular applications. The common concept is the use of a periodic modulation to induce new phenomena on length scales comparable with the periodicity of the modulation...... periodic modulation of an electron gas leads to the emergence of localized defect states with energies within the band gap, where no propagating modes exist. Secondly, the divergence of the photonic density of states near a photonic band gap leads to strongly modified light-matter interactions, which has...... applications both in terms of spontaneous emission control and for slow light propagation. We first consider antidot lattices, periodic modulations of the potential of an electron gas. We demonstrate that such structures may serve as an interesting platform for quantum information processing. In particular, we...

  20. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  1. Electronic band structures of binary skutterudites

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

    2015-10-25

    The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

  2. Electronic band structures of binary skutterudites

    International Nuclear Information System (INIS)

    Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar

    2015-01-01

    The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

  3. Structural and electronic properties of thallium compounds

    Science.gov (United States)

    Paliwal, Neetu; Srivastava, Vipul

    2016-05-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  4. Structural and electronic properties of thallium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

    2016-05-06

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  5. Structural dynamics of electronic and photonic systems

    CERN Document Server

    Suhir, Ephraim; Steinberg, David S

    2011-01-01

    The proposed book will offer comprehensive and versatile methodologies and recommendations on how to determine dynamic characteristics of typical micro- and opto-electronic structural elements (printed circuit boards, solder joints, heavy devices, etc.) and how to design a viable and reliable structure that would be able to withstand high-level dynamic loading. Particular attention will be given to portable devices and systems designed for operation in harsh environments (such as automotive, aerospace, military, etc.)  In-depth discussion from a mechanical engineer's viewpoint will be conducte

  6. Spectral-Product Methods for Electronic Structure Calculations (Preprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Mills, J. E; Boatz, J. A

    2006-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  7. Spectral-Product Methods for Electronic Structure Calculations (Postprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A

    2007-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  8. Correlated electronic structure of CeN

    Energy Technology Data Exchange (ETDEWEB)

    Panda, S.K., E-mail: swarup.panda@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Di Marco, I. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Delin, A. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); KTH Royal Institute of Technology, School of Information and Communication Technology, Department of Materials and Nano Physics, Electrum 229, SE-164 40 Kista (Sweden); KTH Royal Institute of Technology, Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm (Sweden); Eriksson, O., E-mail: olle.eriksson@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden)

    2016-04-15

    Highlights: • The electronic structure of CeN is studied within the GGA+DMFT approach using SPTF and Hubbard I approximation. • 4f spectral functions from SPTF and Hubbard I are coupled to explain the various spectroscopic manifestations of CeN. • The calculated XPS and BIS spectra show good agreement with the corresponding experimental spectra. • The contribution of the various l-states and the importance of cross-sections for the photoemission process are analyzed. - Abstract: We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron–electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson–Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  9. The integrative role of cryo electron microscopy in molecular and cellular structural biology.

    Science.gov (United States)

    Orlov, Igor; Myasnikov, Alexander G; Andronov, Leonid; Natchiar, S Kundhavai; Khatter, Heena; Beinsteiner, Brice; Ménétret, Jean-François; Hazemann, Isabelle; Mohideen, Kareem; Tazibt, Karima; Tabaroni, Rachel; Kratzat, Hanna; Djabeur, Nadia; Bruxelles, Tatiana; Raivoniaina, Finaritra; Pompeo, Lorenza di; Torchy, Morgan; Billas, Isabelle; Urzhumtsev, Alexandre; Klaholz, Bruno P

    2017-02-01

    After gradually moving away from preparation methods prone to artefacts such as plastic embedding and negative staining for cell sections and single particles, the field of cryo electron microscopy (cryo-EM) is now heading off at unprecedented speed towards high-resolution analysis of biological objects of various sizes. This 'revolution in resolution' is happening largely thanks to new developments of new-generation cameras used for recording the images in the cryo electron microscope which have much increased sensitivity being based on complementary metal oxide semiconductor devices. Combined with advanced image processing and 3D reconstruction, the cryo-EM analysis of nucleoprotein complexes can provide unprecedented insights at molecular and atomic levels and address regulatory mechanisms in the cell. These advances reinforce the integrative role of cryo-EM in synergy with other methods such as X-ray crystallography, fluorescence imaging or focussed-ion beam milling as exemplified here by some recent studies from our laboratory on ribosomes, viruses, chromatin and nuclear receptors. Such multi-scale and multi-resolution approaches allow integrating molecular and cellular levels when applied to purified or in situ macromolecular complexes, thus illustrating the trend of the field towards cellular structural biology. © 2016 The Authors. Biology of the Cell published by Wiley-VCH Verlag GmbH & Co. KGaA on behalf of Société Française des Microscopies and Société de Biologie Cellulaire de France.

  10. Single Particle Transport Through Carbon Nanotube Wires: Effect of Defects and Polyhedral Cap

    Science.gov (United States)

    Anantram, M. P.; Govidan, T. R.

    1999-01-01

    The ability to manipulate carbon nanotubes with increasing precision has enabled a large number of successful electron transport experiments. These studies have primarily focussed on characterizing transport through both metallic and semiconducting wires. Tans et al. demonstrated ballistic transport in single-wall nanotubes for the first time, although the experimental configuration incurred large contact resistance. Subsequently, methods of producing low contact resistances have been developed and two terminal conductances smaller than 50 k-ohms have been repeatably demonstrated in single-wall and multi-wall nanotubes. In multi-wall nanotubes, Frank et al. demonstrated a resistance of approximately h/2e(exp 2) in a configuration where the outermost layer made contact to a liquid metal. This was followed by the work of de Pablo et al. where a resistance of h(bar)/27e(exp 2) (approximately 478 ohms) was measured in a configuration where electrical contact was made to many layers of a multi-wall nanotube. Frank et al. and Pablo et al. note that each conducting layer contributes a conductance of only 2e(exp 2)/h, instead of the 4e(exp 2)/h that a single particle mode counting picture yields. These small resistances have been obtained in microns long nanotubes, making them the best conducting molecular wires to date. The large conductance of nanotube wires stems from the fact that the crossing bands of nanotubes are robust to defect scattering.

  11. Thermal transfer structures coupling electronics card(s) to coolant-cooled structure(s)

    Science.gov (United States)

    David, Milnes P; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Parida, Pritish R; Schmidt, Roger R

    2014-12-16

    Cooling apparatuses and coolant-cooled electronic systems are provided which include thermal transfer structures configured to engage with a spring force one or more electronics cards with docking of the electronics card(s) within a respective socket(s) of the electronic system. A thermal transfer structure of the cooling apparatus includes a thermal spreader having a first thermal conduction surface, and a thermally conductive spring assembly coupled to the conduction surface of the thermal spreader and positioned and configured to reside between and physically couple a first surface of an electronics card to the first surface of the thermal spreader with docking of the electronics card within a socket of the electronic system. The thermal transfer structure is, in one embodiment, metallurgically bonded to a coolant-cooled structure and facilitates transfer of heat from the electronics card to coolant flowing through the coolant-cooled structure.

  12. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa

    2014-01-01

    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  13. Electromagnetic Radiation of Electrons in Periodic Structures

    CERN Document Server

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation a...

  14. Electronic structure and superconductivity of europium

    International Nuclear Information System (INIS)

    Nixon, Lane W.; Papaconstantopoulos, D.A.

    2010-01-01

    We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the Γ 1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T c trend similar to recent measurement by Debessai et al.

  15. Electronic structure interpolation via atomic orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Chen Mohan; Guo, G-C; He Lixin, E-mail: helx@ustc.edu.cn [Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026 (China)

    2011-08-17

    We present an efficient scheme for accurate electronic structure interpolation based on systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse k-point grid. They are then used to calculate the band structure of the full Brillouin zone using the linear combination of atomic orbitals algorithms. We find that usually 16-25 orbitals per atom can give an accuracy of about 10 meV compared to the full ab initio calculations, and the accuracy can be systematically improved by using more atomic orbitals. The scheme is easy to implement and robust, and works equally well for metallic systems and systems with complicated band structures. Furthermore, the atomic orbitals have much better transferability than Shirley's basis and Wannier functions, which is very useful for perturbation calculations.

  16. Electron Microscopist/Structural Biologist | Center for Cancer Research

    Science.gov (United States)

    PROGRAM DESCRIPTION The Cancer Research Technology Program (CRTP) develops and implements emerging technology, cancer biology expertise and research capabilities to accomplish NCI research objectives. The CRTP is an outward-facing, multi-disciplinary hub purposed to enable the external cancer research community and provides dedicated support to NCI’s intramural Center for Cancer Research (CCR). The dedicated units provide electron microscopy, protein characterization, protein expression, optical microscopy and genetics. These research efforts are an integral part of CCR at the Frederick National Laboratory for Cancer Research (FNLCR). CRTP scientists also work collaboratively with intramural NCI investigators to provide research technologies and expertise. KEY ROLES/RESPONSIBILITIES - THIS POSITION IS CONTINGENT UPON FUNDING APPROVAL Develop technologies for application on emerging electron microscopy platforms. Operate and optimize performance of TEM microscopes, specifically Titan Krios and Talos Artctica for high-resolution data collection in single particle studies as well as cryo-electron tomography. Assist with maintenance for the Titan Krios and the Talos Arctica as well as associated instruments. Interact closely with and transfer newly developed technical capabilities to CCR Center for Molecular Microscopy (CMM) and CCR collaborators.

  17. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  18. Studies in the electronic structure of matter

    Energy Technology Data Exchange (ETDEWEB)

    Swarts, Coenraad Albert [Univ. of Illinois, Urbana-Champaign, IL (United States)

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (Xα)( Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states.

  19. Electronic structure of rare earth bismuthides

    CERN Document Server

    Drzyzga, M; Deniszczyk, J; Michalczewski, T

    2003-01-01

    The electronic structure of rare earth bismuthides - Gd sub 4 Bi sub 3 , Tb sub 4 Bi sub 3 and R sub 5 Bi sub 3 (R = Gd, Tb, Dy, Ho, Er) - has been investigated with use of x-ray and ultraviolet photoelectron spectroscopies and calculated with the tight-binding linear muffin-tin orbital method. The spectra simulated on the basis of ab initio results reproduce correctly the experimental ones. This enabled analysis of the character of the electronic states, their hybridization and influence on magnetic properties. The temperature dependence of the valence band photoemission of ferromagnetic Gd sub 4 Bi sub 3 and Tb sub 4 Bi sub 3 has been studied and compared to the results obtained with the spin-polarized, non-polarized and open core methods of calculation.

  20. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps......This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission...... is developed and compared to standard Gaussian elimination, where it is shown to be qualitatively quicker for the task of determining the block tridiagonal portion of the Green’s function matrix. The Sweep algorithm is then parallelized via a straightforward approach in order to enable moderate speedup...

  1. Electronic equipment for atomic nucleus structure studying

    International Nuclear Information System (INIS)

    Brudanin, V.B.; Vasilev, D.; Vylov, Ts.; Zhuravlev, N.I.; Salamatin, A.V.; Sidorov, V.T.; Sinaev, A.N.; Churin, I.N.

    1985-01-01

    The CAMAC electronic equipment used in data acquisition systems for spectrometers intended for investigation of the structure of an atomic nucleus is considered. Specific features of electronic units forming a part of spectrometers for determination of neutrino helicity and three-dimensional amplitude-time measurements as well as electrostatic beta-spectrometer are discussed. Parameters of the MAK-1, the MAK-2 and the MAK-3 multichannel amplitude analyzers developed specially for these spectrometers are given. Accumulation of data coming from analog-to-digital converters and output of recorded spectra on the screens of displays is realized without use of the crate dataway that permits to avoid time losses and to place several analyzers in a crate. Observation of spectra is realized simultaneously with their registration

  2. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states. 97 references

  3. Nanoparticle Metamorphosis: An in Situ High-Temperature Transmission Electron Microscopy Study of the Structural Evolution of Heterogeneous Au:Fe 2 O 3 Nanoparticles

    KAUST Repository

    Baumgardner, William J.

    2014-05-27

    High-temperature in situ electron microscopy and X-ray diffraction have revealed that Au and Fe2O3 particles fuse in a fluid fashion at temperatures far below their size-reduced melting points. With increasing temperature, the fused particles undergo a sequence of complex structural transformations from surface alloy to phase segregated and ultimately core-shell structures. The combination of in situ electron microscopy and spectroscopy provides insights into fundamental thermodynamic and kinetic aspects governing the formation of heterogeneous nanostructures. The observed structural transformations present an interesting analogy to thin film growth on the curved surface of a nanoparticle. Using single-particle observations, we constructed a phase diagram illustrating the complex relationships among composition, morphology, temperature, and particle size. © 2014 American Chemical Society.

  4. Electronic Structure of Buried Interfaces - Oral Presentation

    Energy Technology Data Exchange (ETDEWEB)

    Porter, Zachary [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-08-25

    In the electronics behind computer memory storage, the speed and size are dictated by the performance of permanent magnets inside devices called read heads. Complicated magnets made of stacked layers of thin films can be engineered to have properties that yield more energy storage and faster switching times compared to conventional iron or cobalt magnets. The reason is that magnetism is a result of subtle interactions amongst electrons; just how neurons come together on large scales to make cat brains and dog brains, ensembles of electrons interact and become ferromagnets and paramagnets. These interactions make magnets too difficult to study in their entirety, so I focus on the interfaces between layers, which are responsible for the coupling materials physicists hope to exploit to produce next-generation magnets. This project, I study a transition metal oxide material called LSCO, Lanthanum Cobaltite, which can be a paramagnet or a ferromagnet depending on how you tweak the electronic structure. It exhibits an exciting behavior: its sum is greater than the sum of its parts. When another similar material called a LSMO, Lanthanum Manganite, is grown on top of it, their interface has a different type of magnetism from the LSCO or the LSMO! I hope to explain this by demonstrating differently charged ions in the interface. The typical method for quantifying this is x-ray absorption, but all conventional techniques look at every layer simultaneously, averaging the interfaces and the LSCO layers that we want to characterize separately. Instead, I must use a new reflectivity technique, which tracks the intensity of reflected x-rays at different angles, at energies near the absorption peaks of certain elements, to track changes in the electronic structure of the material. The samples were grown by collaborators at the Takamura group at U.C. Davis and probed with this “resonant reflectivity” technique on Beamline 2-1 at the Stanford Synchrotron Radiation Lightsource

  5. Electronic structure of defects in semiconductor heterojunctions

    International Nuclear Information System (INIS)

    Haussy, Bernard; Ganghoffer, Jean Francois

    2002-01-01

    Full text.heterojunctions and semiconductors and superlattices are well known and well used by people interested in optoelectronics communications. Components based on the use of heterojunctions are interesting for confinement of light and increase of quantum efficiency. An heterojunction is the contact zone between two different semiconductors, for example GaAs and Ga 1-x Al x As. Superlattices are a succession of heterojunctions (up to 10 or 20). These systems have been the subjects of many experiments ao analyse the contact between semiconductors. They also have been theoretically studied by different types of approach. The main result of those studies is the prediciton of band discontinuities. Defects in heterojunctions are real traps for charge carriers; they can affect the efficiency of the component decreasing the currents and the fluxes in it. the knowledge of their electronic structure is important, a great density of defects deeply modifies the electronic structure of the whole material creating real new bands of energy in the band structure of the component. in the first part of this work, we will describe the heterostructure and the defect in terms of quantum wells and discrete levels. This approach allows us to show the role of the width of the quantum well describing the structure but induces specific behaviours due to the one dimensional modelling. Then a perturbative treatment is proposed using the Green's functions formalism. We build atomic chains with different types of atoms featuring the heterostructure and the defect. Densities of states of a structure with a defect and levels associated to the defect are obtained. Results are comparable with the free electrons work, but the modelling do not induce problems due to a one dimensional approach. To extend our modelling, a three dimensions approach, based on a cavity model, is investigated. The influence of the defect, - of hydrogenoid type - introduced in the structure, is described by a cavity

  6. Unoccupied surface electronic structure of Gd(0001)

    International Nuclear Information System (INIS)

    Li, D.; Dowben, P.A.; Ortega, J.E.; Himpsel, F.J.

    1994-01-01

    The unoccupied surface electronic structure of Gd(0001) was investigated with high-resolution inverse-photoemission spectroscopy. An empty surface state near E F is observed at bar Γ. Two other surface-sensitive features are also revealed at 1.2 and 3.1 eV above the Fermi level. Hydrogen adsorption on Gd surfaces was used to distinguish the surface-sensitive features from the bulk features. The unoccupied bulk-band critical points are determined to be Γ 3 + at 1.9 eV and A 1 at 0.8 eV

  7. The electronic structure of impurities in semiconductors

    CERN Multimedia

    Nylandsted larsen, A; Svane, A

    2002-01-01

    The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

  8. Electronic golden structure of the periodic chart

    International Nuclear Information System (INIS)

    Malinowski, Leonard J.

    2009-01-01

    The golden ratio has been studied since the ancient Greeks due to its inherent symmetry and aesthetic beauty, especially in the five Platonic Solids. The golden mean is now established as a pillar of El Naschie's E infinity where it achieves the physical manifestation of 0.618 034 MeV. The largest atomic electron orbital total energies average to the golden mean energy. This paper examines the golden ratio in order to expand upon a century old attempt to produce a relatively static, visual, geometric model of atomic structure.

  9. Electronic structure of cobalt nanocrystals suspended inliquid

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hongjian; Guo, Jinghua; Yin, Yadong; Augustsson, Andreas; Dong, Chungli; Nordgren, Joseph; Chang, Chinglin; Alivisatos, Paul; Thornton, Geoff; Ogletree, D. Frank; Requejo, Felix G.; de Groot, Frank; Salmeron, Miquel

    2007-07-16

    The electronic structure of cobalt nanocrystals suspended in liquid as a function of size has been investigated using in-situ x-ray absorption and emission spectroscopy. A sharp absorption peak associated with the ligand molecules is found that increases in intensity upon reducing the nanocrystal size. X-ray Raman features due to d-d and to charge-transfer excitations of ligand molecules are identified. The study reveals the local symmetry of the surface of {var_epsilon}-Co phase nanocrystals, which originates from a dynamic interaction between Co nanocrystals and surfactant + solvent molecules.

  10. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  11. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    Bruneval, Fabien

    2014-01-01

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  12. Single particle studies of black liquor gasification under pressurized conditions

    Energy Technology Data Exchange (ETDEWEB)

    Whitty, K.; Backman, R.; Hupa, M.; Backman, P.; Ek, P.; Hulden, S.T.; Kullberg, M.; Sorvari, V.

    1997-10-01

    The purpose of this project is to provide experimental data relevant to pressurized black liquor gasification concepts. Specifically, the following two goals will be achieved: Data on swelling, char yields and component release during pressurized pyrolysis of small samples of black liquor will be obtained. The reactivity and physical behavior of single black liquor droplets during simultaneous pyrolysis and gasification will be investigated. The structure and composition of black liquor char during formation and conversion will be studied. (orig.)

  13. Electronic structure and Compton profiles of tungsten

    International Nuclear Information System (INIS)

    Lal Ahuja, Babu; Rathor, Ashish; Sharma, Vinit; Sharma, Yamini; Ramniklal Jani, Ashvin; Sharma, Balkrishna

    2008-01-01

    The energy bands, density of states and Compton profiles of tungsten have been computed using band structure methods, namely the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) approach as well as the linear combination of atomic orbitals with Hartree-Fock scheme and density functional theory. The full potential linearized augmented plane wave scheme to calculate these properties and the Fermi surface topology(except the momentum densities) have also been used to analyze the theoretical data on the electron momentum densities. The directional Compton profiles have been measured using a 100 mCi 241 Am Compton spectrometer. From the comparison, the measured anisotropies are found to be in good agreement with the SPR-KKR calculations. The band structure calculations are also compared with the available data. (orig.)

  14. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  15. Analysis of boron carbides' electronic structure

    Science.gov (United States)

    Howard, Iris A.; Beckel, Charles L.

    1986-01-01

    The electronic properties of boron-rich icosahedral clusters were studied as a means of understanding the electronic structure of the icosahedral borides such as boron carbide. A lower bound was estimated on bipolaron formation energies in B12 and B11C icosahedra, and the associated distortions. While the magnitude of the distortion associated with bipolaron formation is similar in both cases, the calculated formation energies differ greatly, formation being much more favorable on B11C icosahedra. The stable positions of a divalent atom relative to an icosahedral borane was also investigated, with the result that a stable energy minimum was found when the atom is at the center of the borane, internal to the B12 cage. If incorporation of dopant atoms into B12 cages in icosahedral boride solids is feasible, novel materials might result. In addition, the normal modes of a B12H12 cluster, of the C2B10 cage in para-carborane, and of a B12 icosahedron of reduced (D sub 3d) symmetry, such as is found in the icosahedral borides, were calculated. The nature of these vibrational modes will be important in determining, for instance, the character of the electron-lattice coupling in the borides, and in analyzing the lattice contribution to the thermal conductivity.

  16. Deep learning and the electronic structure problem

    Science.gov (United States)

    Mills, Kyle; Spanner, Michael; Tamblyn, Isaac

    In the past decade, the fields of artificial intelligence and computer vision have progressed remarkably. Supported by the enthusiasm of large tech companies, as well as significant hardware advances and the utilization of graphical processing units to accelerate computations, deep neural networks (DNN) are gaining momentum as a robust choice for many diverse machine learning applications. We have demonstrated the ability of a DNN to solve a quantum mechanical eigenvalue equation directly, without the need to compute a wavefunction, and without knowledge of the underlying physics. We have trained a convolutional neural network to predict the total energy of an electron in a confining, 2-dimensional electrostatic potential. We numerically solved the one-electron Schrödinger equation for millions of electrostatic potentials, and used this as training data for our neural network. Four classes of potentials were assessed: the canonical cases of the harmonic oscillator and infinite well, and two types of randomly generated potentials for which no analytic solution is known. We compare the performance of the neural network and consider how these results could lead to future advances in electronic structure theory.

  17. X-rays in the Cryo-Electron Microscopy Era: Structural Biology's Dynamic Future.

    Science.gov (United States)

    Shoemaker, Susannah C; Ando, Nozomi

    2018-01-23

    Over the past several years, single-particle cryo-electron microscopy (cryo-EM) has emerged as a leading method for elucidating macromolecular structures at near-atomic resolution, rivaling even the established technique of X-ray crystallography. Cryo-EM is now able to probe proteins as small as hemoglobin (64 kDa) while avoiding the crystallization bottleneck entirely. The remarkable success of cryo-EM has called into question the continuing relevance of X-ray methods, particularly crystallography. To say that the future of structural biology is either cryo-EM or crystallography, however, would be misguided. Crystallography remains better suited to yield precise atomic coordinates of macromolecules under a few hundred kilodaltons in size, while the ability to probe larger, potentially more disordered assemblies is a distinct advantage of cryo-EM. Likewise, crystallography is better equipped to provide high-resolution dynamic information as a function of time, temperature, pressure, and other perturbations, whereas cryo-EM offers increasing insight into conformational and energy landscapes, particularly as algorithms to deconvolute conformational heterogeneity become more advanced. Ultimately, the future of both techniques depends on how their individual strengths are utilized to tackle questions at the frontiers of structural biology. Structure determination is just one piece of a much larger puzzle: a central challenge of modern structural biology is to relate structural information to biological function. In this perspective, we share insight from several leaders in the field and examine the unique and complementary ways in which X-ray methods and cryo-EM can shape the future of structural biology.

  18. Analysis and differentiation of mineral dust by single particle laser mass spectrometry

    International Nuclear Information System (INIS)

    Gallavardin, S. J.; Lohmann, U.; Cziczo, Daniel J.

    2008-01-01

    This study evaluates the potential of single particle laser desorption/ionization mass spectrometry for the analysis of atmospherically relevant mineral dusts. Samples of hematite, goethite, calcium carbonate, calcium sulfate, silica, quartz, montmorrillonite, kaolinite, illite, hectorite, wollastonite and nephelinsyenit were investigated in positive and negative ion mode with a monopolar time-of-flight mass spectrometer where the desorption/ionization step was performed with a 193 nm excimer laser (∼10 9 W/cm 2 ). Particle size ranged from 500 nm to 3 (micro)m. Positive mass spectra mainly provide elemental composition whereas negative ion spectra provide information on element speciation and of a structural nature. The iron oxide, calcium-rich and aluminosilicate nature of particles is established in positive ion mode. The differentiation of calcium materials strongly relies on the calcium counter-ions in negative mass spectra. Aluminosilicates can be differentiated in both positive and negative ion mode using the relative abundance of various aluminum and silicon ions

  19. Pick-off annihilation of positronium in matter using full correlation single particle potentials: solid He.

    Science.gov (United States)

    Zubiaga, A; Tuomisto, F; Puska, M J

    2015-01-29

    We investigate the modeling of positronium (Ps) states and their pick-off annihilation trapped at open volumes pockets in condensed molecular matter. Our starting point is the interacting many-body system of Ps and a He atom because it is the smallest entity that can mimic the energy gap between the highest occupied and lowest unoccupied molecular orbitals of molecules, and yet the many-body structure of the HePs system can be calculated accurately enough. The exact-diagonalization solution of the HePs system enables us to construct a pairwise full-correlation single-particle potential for the Ps-He interaction, and the total potential in solids is obtained as a superposition of the pairwise potentials. We study in detail Ps states and their pick-off annihilation rates in voids inside solid He and analyze experimental results for Ps-induced voids in liquid He obtaining the radii of the voids. More importantly, we generalize our conclusions by testing the validity of the Tao-Eldrup model, widely used to analyze ortho-Ps annihilation measurements for voids in molecular matter, against our theoretical results for the solid He. Moreover, we discuss the influence of the partial charges of polar molecules and the strength of the van der Waals interaction on the pick-off annihilation rate.

  20. Single-particle colloid tracking in four dimensions.

    Science.gov (United States)

    Anthony, Stephen M; Hong, Liang; Kim, Minsu; Granick, Steve

    2006-11-21

    Coating a close-packed fluorescent colloid monolayer with a nanometer-thick metal film followed by sonication in liquid produces modulated optical nanoprobes. The metal coating modulates the fluorescence as these structures rotate in suspension, enabling the use of these particles as probes to monitor both rotational and center-of-mass (translational) dynamics in complex environments. Here, we demonstrate methods to simultaneously measure two translational and two rotational degrees of freedom, with excellent agreement to theory. The capability to determine two angles of rotation opens several new avenues of future research.

  1. Single particle mass spectral signatures from vehicle exhaust particles and the source apportionment of on-line PM2.5by single particle aerosol mass spectrometry.

    Science.gov (United States)

    Yang, Jian; Ma, Shexia; Gao, Bo; Li, Xiaoying; Zhang, Yanjun; Cai, Jing; Li, Mei; Yao, Ling'ai; Huang, Bo; Zheng, Mei

    2017-09-01

    In order to accurately apportion the many distinct types of individual particles observed, it is necessary to characterize fingerprints of individual particles emitted directly from known sources. In this study, single particle mass spectral signatures from vehicle exhaust particles in a tunnel were performed. These data were used to evaluate particle signatures in a real-world PM 2.5 apportionment study. The dominant chemical type originating from average positive and negative mass spectra for vehicle exhaust particles are EC species. Four distinct particle types describe the majority of particles emitted by vehicle exhaust particles in this tunnel. Each particle class is labeled according to the most significant chemical features in both average positive and negative mass spectral signatures, including ECOC, NaK, Metal and PAHs species. A single particle aerosol mass spectrometry (SPAMS) was also employed during the winter of 2013 in Guangzhou to determine both the size and chemical composition of individual atmospheric particles, with vacuum aerodynamic diameter (d va ) in the size range of 0.2-2μm. A total of 487,570 particles were chemically analyzed with positive and negative ion mass spectra and a large set of single particle mass spectra was collected and analyzed in order to identify the speciation. According to the typical tracer ions from different source types and classification by the ART-2a algorithm which uses source fingerprints for apportioning ambient particles, the major sources of single particles were simulated. Coal combustion, vehicle exhaust, and secondary ion were the most abundant particle sources, contributing 28.5%, 17.8%, and 18.2%, respectively. The fraction with vehicle exhaust species particles decreased slightly with particle size in the condensation mode particles. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. Electronic structure of Ca, Sr, and Ba under pressure.

    Science.gov (United States)

    Animalu, A. O. E.; Heine, V.; Vasvari, B.

    1967-01-01

    Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

  3. Characterization of a detector chain using a FPGA-based time-to-digital converter to reconstruct the three-dimensional coordinates of single particles at high flux

    Energy Technology Data Exchange (ETDEWEB)

    Nogrette, F.; Chang, R.; Bouton, Q.; Westbrook, C. I.; Clément, D. [Laboratoire Charles Fabry, Institut d’Optique Graduate School, CNRS, Univ. Paris-Saclay, 91127 Palaiseau cedex (France); Heurteau, D.; Sellem, R. [Fédération de Recherche LUMAT (DTPI), CNRS, Univ. Paris-Sud, Institut d’Optique Graduate School, Univ. Paris-Saclay, F-91405 Orsay (France)

    2015-11-15

    We report on the development of a novel FPGA-based time-to-digital converter and its implementation in a detection chain that records the coordinates of single particles along three dimensions. The detector is composed of micro-channel plates mounted on top of a cross delay line and connected to fast electronics. We demonstrate continuous recording of the timing signals from the cross delay line at rates up to 4.1 × 10{sup 6} s{sup −1} and three-dimensional reconstruction of the coordinates up to 3.2 × 10{sup 6} particles per second. From the imaging of a calibrated structure we measure the in-plane resolution of the detector to be 140(20) μm at a flux of 3 × 10{sup 5} particles per second. In addition, we analyze a method to estimate the resolution without placing any structure under vacuum, a significant practical improvement. While we use UV photons here, the results of this work apply to the detection of other kinds of particles.

  4. Role of single-particle and pair condensates in Bose systems with arbitrary intensity of interaction

    Directory of Open Access Journals (Sweden)

    A.S. Peletminskii

    2013-03-01

    Full Text Available We study a superfluid Bose system with single-particle and pair condensates on the basis of a half-phenomenological theory of a Bose liquid not involving the weakness of interparticle interaction. The coupled equations describing the equilibrium state of such system are derived from the variational principle for entropy. These equations are analyzed at zero temperature both analytically and numerically. It is shown that the fraction of particles in the single-particle and pair condensates essentially depends on the total density of the system. At densities attainable in condensates of alkali-metal atoms, almost all particles are in the single-particle condensate. The pair condensate fraction grows with increasing total density and becomes dominant. It is shown that at density of liquid helium, the single-particle condensate fraction is less than 10% that agrees with experimental data on inelastic neutron scattering, Monte Carlo calculations and other theoretical predictions. The ground state energy, pressure, and compressibility are found for the system under consideration. The spectrum of single-particle excitations is also analyzed.

  5. Reversible Hydrogen Storage Materials – Structure, Chemistry, and Electronic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, Ian M. [University of Wisconsin-Madison; Johnson, Duane D. [Ames Lab., Iowa

    2014-06-21

    To understand the processes involved in the uptake and release of hydrogen from candidate light-weight metal hydride storage systems, a combination of materials characterization techniques and first principle calculation methods have been employed. In addition to conventional microstructural characterization in the transmission electron microscope, which provides projected information about the through thickness microstructure, electron tomography methods were employed to determine the three-dimensional spatial distribution of catalyst species for select systems both before and after dehydrogenation. Catalyst species identification as well as compositional analysis of the storage material before and after hydrogen charging and discharging was performed using a combination of energy dispersive spectroscopy, EDS, and electron energy loss spectroscopy, EELS. The characterization effort was coupled with first-principles, electronic-structure and thermodynamic techniques to predict and assess meta-stable and stable phases, reaction pathways, and thermodynamic and kinetic barriers. Systems studied included:NaAlH4, CaH2/CaB6 and Ca(BH4)2, MgH2/MgB2, Ni-Catalyzed Magnesium Hydride, TiH2-Catalyzed Magnesium Hydride, LiBH4, Aluminum-based systems and Aluminum

  6. Surface chemistry and morphology in single particle optical imaging

    Science.gov (United States)

    Ekiz-Kanik, Fulya; Sevenler, Derin Deniz; Ünlü, Neşe Lortlar; Chiari, Marcella; Ünlü, M. Selim

    2017-05-01

    Biological nanoparticles such as viruses and exosomes are important biomarkers for a range of medical conditions, from infectious diseases to cancer. Biological sensors that detect whole viruses and exosomes with high specificity, yet without additional labeling, are promising because they reduce the complexity of sample preparation and may improve measurement quality by retaining information about nanoscale physical structure of the bio-nanoparticle (BNP). Towards this end, a variety of BNP biosensor technologies have been developed, several of which are capable of enumerating the precise number of detected viruses or exosomes and analyzing physical properties of each individual particle. Optical imaging techniques are promising candidates among broad range of label-free nanoparticle detectors. These imaging BNP sensors detect the binding of single nanoparticles on a flat surface functionalized with a specific capture molecule or an array of multiplexed capture probes. The functionalization step confers all molecular specificity for the sensor's target but can introduce an unforeseen problem; a rough and inhomogeneous surface coating can be a source of noise, as these sensors detect small local changes in optical refractive index. In this paper, we review several optical technologies for label-free BNP detectors with a focus on imaging systems. We compare the surface-imaging methods including dark-field, surface plasmon resonance imaging and interference reflectance imaging. We discuss the importance of ensuring consistently uniform and smooth surface coatings of capture molecules for these types of biosensors and finally summarize several methods that have been developed towards addressing this challenge.

  7. Nonlinear single particle issues for the LHC at CERN

    CERN Document Server

    Schmidt, F

    1998-01-01

    One of the critical design issues of the LHC is the field quality of the super-conduting dipole and quadrupole magnets, in particular at injection energy. In close collaboration with the magnet designers the field quality is optimised with respect to required dynamic aperture and technological and financial limitations. The main tool is still brute force tracking simulations. The simulation codes are simple, easily adaptable to new requirements and highly optimised for the use on modern computer architectures. To perform the massive tracking studies needed to do this field quality optimisation, a cluster of 20 DEC alpha workstations has been purchased. On the other hand one has to analyse these tracking results with tools that can evaluate the highly nonlinear content of the accelerator structure. In the last decade the Normal Form Tool and more recently the Frequency Map Analysis have been introduced to our field which allow for such an analysis. A number of programs have been developed that are based on the...

  8. Spectroscopy of exotic nuclei with A {approx} 190: single particle states and collective properties of {sup 187,189}Bi and {sup 188}Pb; Spectroscopie de noyaux exotiques dans la region de masse A {approx} 190: la structure des isotopes {sup 187,189}Bi et {sup 188}Pb

    Energy Technology Data Exchange (ETDEWEB)

    Huerstel, A

    2002-11-01

    This thesis is devoted to the study of very neutron deficient nuclei in the lead region of the nuclear chart and more precisely to the investigation of the single particle states and collective properties of the {sup 187,189}Bi isotopes by gamma-ray spectroscopy. These nuclei were produced via fusion-evaporation reaction induced by a krypton beam on a silver target. In this mass region, the cross section for producing these nuclei are very low, of the order of a few micro-barns, making experimental studies very difficult. The identification of the nuclei was done using the very powerful RDT (Recoil Decay Tagging) technique, based on the selection of the isotopes through their characteristic alpha-particle decays. The experiments were performed at the university of Jyvdskyla (Finland) with the facility combining the gamma-ray spectrometer JUROSPHERE and the magnetic gas-filled separator RITU. Isomeric states were observed in both nuclei and their life-times measured. The systematics of individual proton states in odd-mass bismuth isotopes have been reproduced with a shell model up to 20 neutrons away from the valley of stability. Furthermore, rotational bands, a signature of collective nuclear motion, have been established for the first time in these nuclei. The interpretation of these results led to the conclusion that {sup 187,189}Bi have a prolate shape at low excitation energy, unlike the heavier bismuth isotopes which have been interpreted to have oblate deformation, implying a shape transition in this mass region. Hartree-Fock-Bogolyubov calculations are consistent with the experimental indication of shape coexistence, as seen in the neighbouring even-even lead nuclei. (author)

  9. Electromagnetic radiation of electrons in periodic structures

    International Nuclear Information System (INIS)

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation and the Smith-Purcell effect. Characteristics of such radiation sources and perspectives of their usage are discussed. The recent experimental results as well as their interpretation are presented. (orig.)

  10. Characterization of silver nanoparticle aggregates using single particle-inductively coupled plasma-mass spectrometry (spICP-MS).

    Science.gov (United States)

    Kim, Hyun-A; Lee, Byung-Tae; Na, So-Young; Kim, Kyoung-Woong; Ranville, James F; Kim, Soon-Oh; Jo, Eunhye; Eom, Ig-Chun

    2017-03-01

    The single particle-inductively coupled plasma-mass spectrometry was applied to characterize the aggregates of AgNPs. was applied to characterize the aggregates of AgNPs. Two sizes of citrate-AgNPs and PVP-AgNPs were used at relatively high and predicted environmental concentrations under various ionic strengths. Citrate-AgNP aggregated with increases in the ionic strength, whereas PVP-AgNPs were sterically stable. The critical coagulation concentrations were 85 mM and 100 mM NaNO 3 for 60 nm and 100 nm citrate-AgNPs at 2 mg L -1 as total Ag obtained by dynamic light scattering (DLS). At 2 mg L -1 as total Ag, the mass of an aggregate gradually increased with increasing ionic strength for both citrate-AgNP during spICP-MS analyses. The average number of single particles derived from the mass in an aggregate was calculated to be 8.68 and 5.95 for 60 nm and 100 nm citrate-AgNPs at 85 mM and 100 mM NaNO 3 , respectively after 2 h. The mass fractal dimensions were determined to be 2.97 and 2.83, further implying that the aggregate structures were very rigid and compact. Only marginal increases in the average mass and number of single particles in the aggregate units were found during 24 h under environmentally relevant AgNP concentrations. The average number of single particles constituting an aggregate unit for 60 nm and 100 nm citrate-AgNPs was 1.24 and 1.37 after 24 h at a high ionic strength. These results indicate that under environmentally relevant conditions, the collision frequency is predominant in the aggregation and that NPs are likely to encounter natural colloids such as clay and organic matter to form hetero-aggregates. Copyright © 2016. Published by Elsevier Ltd.

  11. Optimal Estimation of Diffusion Coefficients from Noisy Time-Lapse-Recorded Single-Particle Trajectories

    DEFF Research Database (Denmark)

    Vestergaard, Christian Lyngby

    2012-01-01

    Optimal Estimation of Diusion Coecients from Noisy Time-Lapse- Measurements of Single-Particle Trajectories Single-particle tracking techniques allow quantitative measurements of diusion at the single-molecule level. Recorded time-series are mostly short and contain considerable measurement noise....... The standard method for estimating diusion coecients from single-particle trajectories is based on leastsquares tting to the experimentally measured mean square displacements. This method is highly inecient, since it ignores the high correlations inherent in these. We derive the exact maximum likelihood...... parameter values. We extend the methods to particles diusing on a uctuating substrate, e.g., exible or semi exible polymers such as DNA, and show that uctuations induce an important bias in the estimates of diusion coecients if they are not accounted for. We apply the methods to obtain precise estimates...

  12. Centroids of effective interactions from measured single-particle energies: An application

    International Nuclear Information System (INIS)

    Cole, B.J.

    1990-01-01

    Centroids of the effective nucleon-nucleon interaction for the mass region A=28--64 are extracted directly from experimental single-particle spectra, by comparing single-particle energies relative to different cores. Uncertainties in the centroids are estimated at approximately 100 keV, except in cases of exceptional fragmentation of the single-particle strength. The use of a large number of inert cores allows the dependence of the interaction on mass or model space to be investigated. The method permits accurate empirical modifications to be made to realistic interactions calculated from bare nucleon-nucleon potentials, which are known to possess defective centroids in many cases. In addition, the centroids can be used as input to the more sophisticated fitting procedures that are employed to produce matrix elements of the effective interaction

  13. Electron Liquids in Semiconductor Quantum Structures

    International Nuclear Information System (INIS)

    Pinczuk, Aron

    2009-01-01

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  14. Electron Liquids in Semiconductor Quantum Structures

    Energy Technology Data Exchange (ETDEWEB)

    Aron Pinczuk

    2009-05-25

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  15. Quantum chaos in nuclear single-particle motion and damping of giant resonances

    International Nuclear Information System (INIS)

    Pal, Santanu; Mukhopadhyay, Tapan

    1995-01-01

    The spectral statistics of single particle motion in deformed cavities with axial symmetry are presented. The single particle motion in the cavities considered are non-integrable and the systematics of the fluctuation measures of the spectra reveal a transition from regular to chaotic regime in the corresponding classical systems. Quantitative estimate of the degree of chaos enables us to introduce a correction factor to the one-body wall formula for the damping widths of isoscalar giant resonances. The damping widths calculated with this correction factor give much better agreement with experimental values than earlier calculations of one-body damping widths. (author). 21 refs., 5 figs

  16. Single particle radiation between high spin states in /sup 147/Gd

    Energy Technology Data Exchange (ETDEWEB)

    Borggreen, J.; Sletten, G.; Bjoernholm, S.; Pedersen, J.; Del Zoppo, A.; Radford, D.C.; Janssens, R.V.F.; Chowdhury, P.; Emling, H.; Frekers, D.

    1987-05-04

    Transitions above the T/sub 1/2/=550 ns, 8.59 MeV isomer in /sup 147/Gd have been studied using the (/sup 30/Si, 5n) reaction. Results from ..gamma gamma.. coincidence, angular distribution and recoil distance measurements are combined to establish a level scheme up to 16.9 MeV and I approx. = 79/2. Single particle configurations are assigned on the basis of the deformed independent particle model. The single particle nature of the highest spin states and the apparent lack of collectivity is discussed.

  17. The application of single particle hydrodynamics in continuum models of multiphase flow

    Science.gov (United States)

    Decker, Rand

    1988-01-01

    A review of the application of single particle hydrodynamics in models for the exchange of interphase momentum in continuum models of multiphase flow is presented. Considered are the equations of motion for a laminar, mechanical two phase flow. Inherent to this theory is a model for the interphase exchange of momentum due to drag between the dispersed particulate and continuous fluid phases. In addition, applications of two phase flow theory to de-mixing flows require the modeling of interphase momentum exchange due to lift forces. The applications of single particle analysis in deriving models for drag and lift are examined.

  18. Electronic structure of 11H-dibenz(b,f)azepines

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-10-15

    Highlights: • Electronic structures of benzazepines and their relation to biological activity. • Molecular structures of benzazepines and the relationship to electronic structures. • “Aza effect” and its influence on photoelectron spectra. - Abstract: The electronic structures and conformers of several 11H-Dibenz(b,f)azepines (DBA) have been studied by UV photoelectron spectroscopy (UPS) and quantum chemistry calculations. The main features of the electronic structure of DBA derivatives are discussed. The molecular structures of all the molecules studied are nonplanar with the central aza-cycloheptene ring in boat conformation. The keto derivative has the smallest deviation from planarity experienced of the aza-cycloheptene ring.

  19. Interplay between Single-Particle and Collective Effects in the Odd-A Cu Isotopes beyond N=40

    CERN Document Server

    Stefanescu, I; Balabanski, D L; Blasi, N; Blazhev, A; Bree, N; Cederkäll, J; Cocolios, T E; Davinson, T; Diriken, J; Eberth, J; Ekström, A; Fedorov, D; Fedosseev, V; Fraile-Prieto, L M; Franchoo, S; Gladnishki, K; Huyse, M; Ivanov, O; Ivanov, I; Iwanicki, J; Jolie, J; Konstantinopoulos, T; Kröll, Th; Krücken, R; Köster, U; Lagoyannis, A; Lo Bianco, G; Maierbeck, P; Marsh, B A; Napiorkowski, P; Patronis, N; Pauwels, D; Rainovski, G; Reiter, P; Riisager, K; Seliverstov, M; Sletten, G; Van de Walle, J; Van Duppen, P; Voulot, D; Warr, N; Wenander, F; Wrzosek, K

    2008-01-01

    Collective properties of the low-lying levels in the odd-A 67–73Cu were investigated by Coulomb excitation with radioactive beams. The beams were produced at ISOLDE and postaccelerated by REX-ISOLDE up to 2.99  MeV/u. In 67,69Cu, low-lying 1/2-, 5/2-, and 7/2- states were populated. In 71,73Cu, besides the known transitions deexciting the single-particle-like 5/2- and core-coupled 7/2- levels, γ rays of 454 and 135 keV, respectively, were observed for the first time. Based on a reanalysis of β-decay work and comparison with the systematics, a spin 1/2- is suggested for these excited states. Three B(E2) values were determined in each of the four isotopes. The results indicate a significant change in the structure of the odd-A Cu isotopes beyond N=40 where single-particle-like and collective levels are suggested to coexist at very low excitation energies.

  20. Considerations of particle vaporization and analyte diffusion in single-particle inductively coupled plasma-mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Ho, Koon-Sing; Lui, Kwok-On; Lee, Kin-Ho; Chan, Wing-Tat, E-mail: wtchan@hku.hk

    2013-11-01

    The intensity of individual gold nanoparticles with nominal diameters of 80, 100, 150, and 200 nm was measured using single-particle inductively coupled plasma-mass spectrometry (ICP-MS). Since the particles are not perfectly monodisperse, a distribution of ICP-MS intensity was obtained for each nominal diameter. The distribution of particle mass was determined from the transmission electron microscopy (TEM) image of the particles. The distribution of ICP-MS intensity and the distribution of particle mass for each nominal diameter were correlated to give a calibration curve. The calibration curves are linear, but the slope decreases as the nominal diameter increases. The reduced slope is probably due to a smaller degree of vaporization of the large particles. In addition to the degree of particle vaporization, the rate of analyte diffusion in the ICP is an important factor that determines the measured ICP-MS intensity. Simulated ICP-MS intensity versus particle size was calculated using a simple computer program that accounts for the vaporization rate of the gold nanoparticles and the diffusion rate and degree of ionization of the gold atoms. The curvature of the simulated calibration curves changes with sampling depth because the effects of particle vaporization and analyte diffusion on the ICP-MS intensity are dependent on the residence time of the particle in the ICP. Calibration curves of four hypothetical particles representing the four combinations of high and low boiling points (2000 and 4000 K) and high and low analyte diffusion rates (atomic masses of 10 and 200 Da) were calculated to further illustrate the relative effects of particle vaporization and analyte diffusion. The simulated calibration curves show that the sensitivity of single-particle ICP-MS is smaller than that of the ICP-MS measurement of continuous flow of standard solutions by a factor of 2 or more. Calibration using continuous flow of standard solution is semi-quantitative at best. An

  1. Nonlinearity in structural and electronic materials

    International Nuclear Information System (INIS)

    Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E.

    1997-01-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project strengthens a nonlinear technology base relevant to a variety of problems arising in condensed matter and materials science, and applies this technology to those problems. In this way the controlled synthesis of, and experiments on, novel electronic and structural materials provide an important focus for nonlinear science, while nonlinear techniques help advance the understanding of the scientific principles underlying the control of microstructure and dynamics in complex materials. This research is primarily focused on four topics: (1) materials microstructure: growth and evolution, and porous media; (2) textures in elastic/martensitic materials; (3) electro- and photo-active polymers; and (4) ultrafast photophysics in complex electronic materials. Accomplishments included the following: organization of a ''Nonlinear Materials'' seminar series and international conferences including ''Fracture, Friction and Deformation,'' ''Nonequilibrium Phase Transitions,'' and ''Landscape Paradigms in Physics and Biology''; invited talks at international conference on ''Synthetic Metals,'' ''Quantum Phase Transitions,'' ''1996 CECAM Euroconference,'' and the 1995 Fall Meeting of the Materials Research Society; large-scale simulations and microscopic modeling of nonlinear coherent energy storage at crack tips and sliding interfaces; large-scale simulation and microscopic elasticity theory for precursor microstructure and dynamics at solid-solid diffusionless phase transformations; large-scale simulation of self-assembling organic thin films on inorganic substrates; analysis and simulation of smoothing of rough atomic surfaces; and modeling and analysis of flux pattern formation in equilibrium and nonequilibrium Josephson junction arrays and layered superconductors

  2. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    Chapter I: Here the results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are (I) the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, (II) the pseudopotential method, (III) Hartree-Fock theory as evaluated by Kennedy and Manson, and (IV) Amusia's Random Phase Approximation with Exchange (RPAE). It is shown that the local density theories, although simple, generally fail to produce reliable cross section; the more complicated Hartree-Fock method is no more reliable; the a priori RPAE method is most reliable, but tedious; and the phenomenological pseudopotential method offers a good combination of reliability and simplicity. The muffin-tin approximation, widely used in molecular and condensed matter physics, is examined and found to be adequate. Chapter II: Extended Hueckel theory is applied to GaAs, GaP and to the nitrogen isoelectronic trap in GaAs and GaP. The computed perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. Chapter III: By means of model calculations for an independent electron metal, we obtain exact lineshapes for the photon absorption, emission and photoemission spectra of deep core states. We find in each case an X-ray edge anomaly as pedicted by Nozieres and De Dominicis. Sumrules are used as a general check on the calculations and to explain the deviations of the exact theory from the exciton theory away from threshold

  3. Second order single particle dynamics in quasi-isochronous storage rings and its application to the LNLS-UVX ring

    Energy Technology Data Exchange (ETDEWEB)

    Lin Liu (Pro-Reitoria de Pesquisa, Univ. Estadual de Campinas, SP (Brazil) Lab. Nacional de Luz Sincrotron-LNLS, Campinas, SP (Brazil)); Concalves da Silva, C.E.T. (Inst. de Fisica Gleb Wataghin, Univ. Estadual de Campinas, SP (Brazil) Lab. Nacional de Luz Sincrotron-LNLS, Campinas, SP (Brazil))

    1993-05-15

    We analyze the second order single particle longitudinal dynamics in a quasi-isochronous storage ring. We expand the momentum compaction factor to include the effects of second order terms taking sextupoles into account and of transverse betatron oscillations. The introduction of nonlinearities due to higher order terms results in a second stability region for longitudinal phase oscillations, in addition to the well known linear stable operation point. The conditions for this new solution to fall within the energy acceptance of the storage ring are presented. Inclusion of transverse motion coupling may lead to either a reduction or an enhancement of the stable longitudinal phase-space regions. The analysis is applied to the LNLS 1.15 GeV UVX electron storage ring, indicating that it should be possible to operate this ring in a quasi-isochronous mode. (orig.).

  4. Characterisation of Black Carbon (BC) mixing state and flux in Beijing using single particle measurements.

    Science.gov (United States)

    Joshi, Rutambhara; Liu, Dantong; Allan, James; Coe, Hugh; Flynn, Michael; Broda, Kurtis; Olfert, Jason; Irwin, Martin; Sun, Yele; Fu, Pingqing; Wang, Junfeng; Ge, Xinlei; Langford, Ben; Nemitz, Eiko; Mullinger, Neil

    2017-04-01

    BC is generated by the incomplete combustion of carbonaceous fuels and it is an important component of fine PM2.5. In the atmosphere BC particles have a complex structure and its mixing state has crucial impact on optical properties. Quantifying the sources and emissions of black carbon in urban environments is important and presently uncertain, particularly in megacities undergoing rapid growth and change in emissions. During the winter of 2016 (10th Nov-10th Dec) the BC was characterised as part of a large joint UK-China field experiment in Beijing. This paper focuses on understanding the mixing state of BC as well as identification and quantification of BC sources. We used a combination of a Centrifugal Particle Mass Analyser (CPMA) and a Single Particle Soot Photometer (SP2) to uniquely quantify the morphology independent mass of single refractory BC particles and their coating content. The CPMA allows us to select pre-charged aerosol particles according to their mass to charge ratio and the SP2 provides information on the mass of refractory BC through a laser-induced incandescence method. Furthermore, another SP2 was used to measure the BC flux at 100m height using the Eddy Covariance method. We have successfully gathered 4 weeks of continuous measurements which include several severe pollution events in Beijing. Here we present preliminary results, characterising the distribution of coating mass on BC particles in Beijing and linking this to the main sources of BC in the city. We will provide initial estimates of the BC flux over a several kilometre footprint. Such analysis will provide important information for the further investigation of source distribution, emission, lifetime and optical properties of BC under complex environments in Beijing.

  5. DECAY MODES OF HIGH-LYING SINGLE-PARTICLE STATES IN PB-209

    NARCIS (Netherlands)

    BEAUMEL, D; FORTIER, S; GALES, S; GUILLOT, J; LANGEVINJOLIOT, H; LAURENT, H; MAISON, JM; VERNOTTE, J; BORDEWIJK, JA; BRANDENBURG, S; KRASZNAHORKAY, A; CRAWLEY, GM; MASSOLO, CP; RENTERIA, M

    The neutron decay of high-lying single-particle states in Pb-209 excited by means of the (alpha, He-3) reaction has been investigated at 122 MeV incident energy using a multidetector array. The high-spin values of these states, inferred from previous inclusive experiments, are confirmed by the

  6. A new single-particle basis for nuclear many-body calculations

    Science.gov (United States)

    Puddu, G.

    2017-10-01

    Predominantly, harmonic oscillator single-particle wave functions are the preferred choice for a basis in ab initio nuclear many-body calculations. These wave-functions, although very convenient in order to evaluate the matrix elements of the interaction in the laboratory frame, have too fast a fall-off at large distances. In the past, as an alternative to the harmonic oscillator, other single-particle wave functions have been proposed. In this work, we propose a new single-particle basis, directly linked to nucleon-nucleon interaction. This new basis is orthonormal and complete, has the proper asymptotic behavior at large distances and does not contain the continuum which would pose severe convergence problems in nuclear many body calculations. We consider the newly proposed NNLO-opt nucleon-nucleon interaction, without any renormalization. We show that, unlike other bases, this single-particle representation has a computational cost similar to the harmonic oscillator basis with the same space truncation and it gives lower energies for 6He and 6Li.

  7. Summary report of the group on single-particle nonlinear dynamics

    International Nuclear Information System (INIS)

    Axinescu, S.; Bartolini, R.; Bazzani, A.

    1996-10-01

    This report summarizes the research on single-particle nonlinear beam dynamics. It discusses the following topics: analytical and semi-analytical tools; early prediction of the dynamic aperture; how the results are commonly presented; Is the mechanism of the dynamic aperture understand; ripple effects; and beam-beam effects

  8. Homogeneous vs heterogeneous polymerization catalysis revealed by single-particle fluorescence microscopy.

    Science.gov (United States)

    Esfandiari, N Melody; Blum, Suzanne A

    2011-11-16

    A high-sensitivity and high-resolution single-particle fluorescence microscopy technique differentiated between homogeneous and heterogeneous metathesis polymerization catalysis by imaging the location of the early stages of polymerization. By imaging single polymers and single crystals of Grubbs II, polymerization catalysis was revealed to be solely homogeneous rather than heterogeneous or both.

  9. Lagrangian single-particle turbulent statistics through the Hilbert-Huang transform

    NARCIS (Netherlands)

    Huang, Y.; Biferale, L.; Calzavarini, E.; Sun, Chao; Toschi, F.

    2013-01-01

    The Hilbert-Huang transform is applied to analyze single-particle Lagrangian velocity data from numerical simulations of hydrodynamic turbulence. The velocity trajectory is described in terms of a set of intrinsic mode functions C i (t) and of their instantaneous frequency ω i (t) . On the basis of

  10. Insensitivity of single particle time domain measurements to laser velocimeter 'Doppler ambiguity.'

    Science.gov (United States)

    Johnson, D. A.

    1973-01-01

    It is shown that single particle time domain measurements in high speed gas flows obtained by a laser velocimeter technique developed for use in wind tunnels are not affected by the so-called 'Doppler ambiguity.' A comparison of hot-wire anemometer and laser velocimeter measurements taken under similar flow conditions is used for the demonstration.

  11. Deformed single-particle levels in the boson-fermion model

    International Nuclear Information System (INIS)

    Leviatan, A.; Shao, B.

    1989-01-01

    Deformed single-particle levels are derived from a boson-fermion Hamiltonian in which the odd fermion occupies several j orbits. The geometric-oriented approach applied to 169 Tm clarified the role of algebraic interactions and provides an intuitive interpretation and guidance to numerical calculations in deformed nuclei

  12. Deformed single-particle levels in the boson-fermion model

    Energy Technology Data Exchange (ETDEWEB)

    Leviatan, A.; Shao, B. (Center for Theoretical Physics, Sloane Laboratory, Yale University, New Haven, Connecticut 06511 (US) Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (US))

    1989-11-13

    Deformed single-particle levels are derived from a boson-fermion Hamiltonian in which the odd fermion occupies several {ital j} orbits. The geometric-oriented approach applied to {sup 169}Tm clarified the role of algebraic interactions and provides an intuitive interpretation and guidance to numerical calculations in deformed nuclei.

  13. Understanding particle size and distance driven competition of interparticle interactions and effective single-particle anisotropy

    Czech Academy of Sciences Publication Activity Database

    Pacáková, Barbara; Mantlíková, Alice; Nižňanský, D.; Kubíčková, Simona; Vejpravová, Jana

    2016-01-01

    Roč. 28, č. 20 (2016), 1-11, č. článku 206004. ISSN 0953-8984 R&D Projects: GA ČR(CZ) GA15-01953S Institutional support: RVO:68378271 Keywords : magnetic nanoparticles * single-particle anisotropy * dipolar energy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.649, year: 2016

  14. Dipolar structures in colloidal magnetite dispersions

    NARCIS (Netherlands)

    Klokkenburg, Mark

    2007-01-01

    Dipolar structures in liquid colloidal dispersions comprising well-defined magnetite (Fe3O4) nanoparticles with a permanent magnetic dipole moment are analyzed on a single-particle level by in situ cryogenic transmission electron microscopy (2D). Compared to conventional ferrofluids, these

  15. Single particle aerosol mass spectrometry of coal combustion particles associated with high lung cancer rates in Xuanwei and Fuyuan, China.

    Science.gov (United States)

    Lu, Senlin; Tan, Zhengying; Liu, Pinwei; Zhao, Hui; Liu, Dingyu; Yu, Shang; Cheng, Ping; Win, Myat Sandar; Hu, Jiwen; Tian, Linwei; Wu, Minghong; Yonemochi, Shinich; Wang, Qingyue

    2017-11-01

    Coal combustion particles (CCPs) are linked to the high incidence of lung cancer in Xuanwei and in Fuyuan, China, but studies on the chemical composition of the CCPs are still limited. Single particle aerosol mass spectrometry (SPAMS) was recently developed to measure the chemical composition and size of single particles in real-time. In this study, SPAMS was used to measure individual combustion particles emitted from Xuanwei and Fuyuan coal samples and the results were compared with those by ICP-MS and transmission electron microscopy (TEM). The total of 38,372 particles mass-analyzed by SPAMS can be divided into 9 groups based on their chemical composition and their number percentages: carbonaceous, Na-rich, K-rich, Al-rich, Fe-rich, Si-rich, Ca-rich, heavy metal-bearing, and PAH-bearing particles. The carbonaceous and PAH-bearing particles are enriched in the size range below 0.56 μm, Fe-bearing particles range from 0.56 to 1.0 μm in size, and heavy metals such as Ti, V, Cr, Cu, Zn, and Pb have diameters below 1 μm. The TEM results show that the particles from Xuanwei and Fuyuan coal combustion can be classified into soot aggregates, Fe-rich particles, heavy metal containing particles, and mineral particles. Non-volatile particles detected by SPAMS could also be observed with TEM. The number percentages by SPAMS also correlate with the mass concentrations measured by ICP-MS. Our results could provide valuable insight for understanding high lung cancer incidence in the area. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Fluidity evaluation of cell membrane model formed on graphene oxide with single particle tracking using quantum dot

    Science.gov (United States)

    Okamoto, Yoshiaki; Motegi, Toshinori; Iwasa, Seiji; Sandhu, Adarsh; Tero, Ryugo

    2015-04-01

    The lipid bilayer is the fundamental structure of plasma membranes, and artificial lipid bilayer membranes are used as model systems of cell membranes. Recently we reported the formation of a supported lipid bilayer (SLB) on graphene oxide (GO) by the vesicle fusion method. In this study, we conjugated a quantum dot (Qdot) on the SLB surface as a fluorescence probe brighter than dye-labeled lipid molecules, to qualitatively evaluate the fluidity of the SLB on GO by the single particle tracking method. We obtained the diffusion coefficient of the Qdot-conjugated lipids in the SLB on GO. We also performed the Qdot conjugation on the SLB containing a lipid conjugated with polyethylene glycol, to prevent the nonspecific adsorption of Qdots. The difference in the diffusion coefficients between the SLBs on the GO and the bare SiO2 regions was evaluated from the trajectory of single Qdot-conjugated lipid diffusing between the two regions.

  17. Electronic conductance of quantum wire with serial periodic potential structures

    International Nuclear Information System (INIS)

    Fayad, Hisham M.; Shabat, Mohammed M.; Abdus Salam International Centre for Theoretical Physics, Trieste

    2000-08-01

    A theory based on the total transfer matrix is presented to investigate the electronic conductance in a quantum wire with serial periodic potentials. We apply the formalism in computation of the electronic conductance in a wire with different physical parameters of the wire structure. The numerical results could be used in designing some future quantum electronic devices. (author)

  18. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    Effects of thickness on the electronic structure of e-beam evaporated thin titanium films were studied using near-edge X-ray absorption fine structure (NEXAFS) technique at titanium 2,3 edge in total electron yield (TEY) mode and transmission yield mode. Thickness dependence of 2,3 branching ratio (BR) of titanium was ...

  19. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 31; Issue 3. Empirical pseudo-potential studies on electronic structure of semiconducting quantum dots. Anjali Kshirsagar Neelesh ... Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such ...

  20. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    Effects of thickness on the electronic structure of e-beam evaporated thin titanium films were studied using near-edge X-ray absorption ... become a powerful experimental technique to get electronic structural information of elements or .... the Stanford Synchrotron Radiation Laboratory (SSRL). The beamline 8·2 is a bending ...

  1. Quantification of dermal exposure to nanoparticles from solid nanocomposites by using single particle ICP-MS

    DEFF Research Database (Denmark)

    Mackevica, Aiga; Olsson, Mikael Emil; Hansen, Steffen Foss

    2016-01-01

    was tested by surface wiping followed by analysis using single particle ICP-MS. The nanoparticles were extracted from the wipes by ultrasonication in deionized water, and this technique was tested to be around 60-100% effective for extracting the particles adsorbed to the wipes. The method was optimized......Engineered nanoparticles are used in various applications due to their unique properties, which has led to their widespread use in consumer products. Silver, titanium and copper-based nanoparticles are few of the most commonly used nanomaterials in consumer products, mainly due to their biocidal...... by spiking the wipes with known amounts of nanoparticles and treating them the same way as the experimental samples. Our preliminary results show that single particle ICP-MS has the potential for quantitatively measuring potential dermal exposure to nanoparticles, and when used in combination with other...

  2. Blowing Snow and Aerosol Composition: Bulk and Single Particle Measurements in Antarctica

    Science.gov (United States)

    DeCarlo, P. F.; Giordano, M.

    2017-12-01

    Recent evidence suggests that aerosol concentration and composition in the cryosphere is influenced by blowing snow, though the mechanisms remain unclear. Changes in aerosol composition due to blowing snow may significantly alter local and regional aerosol production, processing, transport, and lifetimes in the cryosphere. This presentation will focus on both bulk composition changes and single particle results from deploying an aerosol mass spectrometer (AMS) to the Antarctic sea ice during the 2ODIAC campaign, with a focus on blowing snow events. With this first on-line analysis, blowing snow clearly enhances the submicron sea salt (Na and Cl) concentrations in Antarctic aerosols. These bulk composition changes are shown to be independent from air mass origins. Single particle results from the AMS show a variety of chemical species in addition to sulfates in the submicron aerosol mass. K-means cluster analysis also shows distinct changes in the overall aerosol mass spectra during to blowing snow events.

  3. Single-particle model of a strongly driven, dense, nanoscale quantum ensemble

    Science.gov (United States)

    DiLoreto, C. S.; Rangan, C.

    2018-01-01

    We study the effects of interatomic interactions on the quantum dynamics of a dense, nanoscale, atomic ensemble driven by a strong electromagnetic field. We use a self-consistent, mean-field technique based on the pseudospectral time-domain method and a full, three-directional basis to solve the coupled Maxwell-Liouville equations. We find that interatomic interactions generate a decoherence in the state of an ensemble on a much faster time scale than the excited-state lifetime of individual atoms. We present a single-particle model of the driven, dense ensemble by incorporating interactions into a dephasing rate. This single-particle model reproduces the essential physics of the full simulation and is an efficient way of rapidly estimating the collective dynamics of a dense ensemble.

  4. Comparison of mineral dust and droplet residuals measured with two single particle aerosol mass spectrometers

    Science.gov (United States)

    Wonaschütz, Anna; Ludwig, Wolfgang; Zawadowicz, Maria; Hiranuma, Naruki; Hitzenberger, Regina; Cziczo, Daniel; DeMott, Paul; Möhler, Ottmar

    2017-04-01

    Single Particle mass spectrometers are used to gain information on the chemical composition of individual aerosol particles, aerosol mixing state, and other valuable aerosol characteristics. During the Mass Spectrometry Intercomparison at the Fifth Ice Nucleation (FIN-01) Workshop, the new LAAPTOF single particle aerosol mass spectrometer (AeroMegt GmbH) was conducting simultaneous measurements together with the PALMS (Particle Analysis by Laser Mass Spectrometry) instrument. The aerosol particles were sampled from the AIDA chamber during ice cloud expansion experiments. Samples of mineral dust and ice droplet residuals were measured simultaneously. In this work, three expansion experiments are chosen for a comparison between the two mass spectrometers. A fuzzy clustering routine is used to group the spectra. Cluster centers describing the ensemble of particles are compared. First results show that while differences in the peak heights are likely due to the use of an amplifier in PALMS, cluster centers are comparable.

  5. Guidelines for the fitting of anomalous diffusion mean square displacement graphs from single particle tracking experiments.

    Directory of Open Access Journals (Sweden)

    Eldad Kepten

    Full Text Available Single particle tracking is an essential tool in the study of complex systems and biophysics and it is commonly analyzed by the time-averaged mean square displacement (MSD of the diffusive trajectories. However, past work has shown that MSDs are susceptible to significant errors and biases, preventing the comparison and assessment of experimental studies. Here, we attempt to extract practical guidelines for the estimation of anomalous time averaged MSDs through the simulation of multiple scenarios with fractional Brownian motion as a representative of a large class of fractional ergodic processes. We extract the precision and accuracy of the fitted MSD for various anomalous exponents and measurement errors with respect to measurement length and maximum time lags. Based on the calculated precision maps, we present guidelines to improve accuracy in single particle studies. Importantly, we find that in some experimental conditions, the time averaged MSD should not be used as an estimator.

  6. Insight into interrelation between single-particle and collective diffusion in binary melts

    Science.gov (United States)

    Levchenko, Elena V.; Evteev, Alexander V.

    2018-01-01

    The interrelation between the kinetics of single-particle (tracer) and collective diffusion in a binary melt is investigated theoretically within the framework of the Mori-Zwanzig formalism of statistical mechanics. An analytical expression for the Onsager coefficient for mass transport and two self-diffusion coefficients of species in a binary melt is derived using analysis based on the generalized Langevin equation. The derived expression naturally accounts for manifestation of microscopic (dynamic) cross-correlation effects in the kinetics of collective diffusion. Hence, it presents an explicit extension of the well-known Darken equation which is currently often used for expressing collective interdiffusion in terms of the two self-diffusion coefficients. An application of our analysis for interpretation of recent experimental data on the interrelation between the kinetics of single-particle and collective diffusion in Al-rich Ni-Al melts is demonstrated.

  7. Digital atom interferometer with single particle control on a discretized space-time geometry.

    Science.gov (United States)

    Steffen, Andreas; Alberti, Andrea; Alt, Wolfgang; Belmechri, Noomen; Hild, Sebastian; Karski, Michał; Widera, Artur; Meschede, Dieter

    2012-06-19

    Engineering quantum particle systems, such as quantum simulators and quantum cellular automata, relies on full coherent control of quantum paths at the single particle level. Here we present an atom interferometer operating with single trapped atoms, where single particle wave packets are controlled through spin-dependent potentials. The interferometer is constructed from a sequence of discrete operations based on a set of elementary building blocks, which permit composing arbitrary interferometer geometries in a digital manner. We use this modularity to devise a space-time analogue of the well-known spin echo technique, yielding insight into decoherence mechanisms. We also demonstrate mesoscopic delocalization of single atoms with a separation-to-localization ratio exceeding 500; this result suggests their utilization beyond quantum logic applications as nano-resolution quantum probes in precision measurements, being able to measure potential gradients with precision 5 x 10(-4) in units of gravitational acceleration g.

  8. Three-dimensional single particle tracking in dense dust clouds by stereoscopy of fluorescent particles

    Science.gov (United States)

    Himpel, Michael; Killer, Carsten; Buttenschön, Birger; Melzer, André

    2012-12-01

    In dense dust clouds of a dusty plasma single particle trajectories are impossible to follow due to occlusion of particles and ambiguities in particle correspondences. By stereoscopic imaging of fluorescent tracer particles, we were able to reconstruct 3D single particle trajectories within dense dust clouds. Several measurements are shown that justify to regard the tracer particles as suitable representatives for the whole dust system. A first analysis of dust density waves in dense clouds already shows that these waves exhibit three-dimensional dynamics at larger wave amplitudes that cannot be resolved by 2D imaging techniques: a broad velocity distribution perpendicular to the oscillation plane due to dust-dust collisions is seen, while the velocity distribution in the oscillation direction is bimodal and shifted due to the bulk wave propagation.

  9. Three-dimensional single particle tracking in dense dust clouds by stereoscopy of fluorescent particles

    Energy Technology Data Exchange (ETDEWEB)

    Himpel, Michael; Killer, Carsten; Buttenschoen, Birger; Melzer, Andre [Ernst-Moritz-Arndt-University, 17489 Greifswald (Germany)

    2012-12-15

    In dense dust clouds of a dusty plasma single particle trajectories are impossible to follow due to occlusion of particles and ambiguities in particle correspondences. By stereoscopic imaging of fluorescent tracer particles, we were able to reconstruct 3D single particle trajectories within dense dust clouds. Several measurements are shown that justify to regard the tracer particles as suitable representatives for the whole dust system. A first analysis of dust density waves in dense clouds already shows that these waves exhibit three-dimensional dynamics at larger wave amplitudes that cannot be resolved by 2D imaging techniques: a broad velocity distribution perpendicular to the oscillation plane due to dust-dust collisions is seen, while the velocity distribution in the oscillation direction is bimodal and shifted due to the bulk wave propagation.

  10. Radiative capture of nucleons at astrophysical energies with single-particle states

    International Nuclear Information System (INIS)

    Huang, J.T.; Bertulani, C.A.; Guimaraes, V.

    2010-01-01

    Radiative capture of nucleons at energies of astrophysical interest is one of the most important processes for nucleosynthesis. The nucleon capture can occur either by a compound nucleus reaction or by a direct process. The compound reaction cross sections are usually very small, especially for light nuclei. The direct capture proceeds either via the formation of a single-particle resonance or a non-resonant capture process. In this work we calculate radiative capture cross sections and astrophysical S-factors for nuclei in the mass region A<20 using single-particle states. We carefully discuss the parameter fitting procedure adopted in the simplified two-body treatment of the capture process. Then we produce a detailed list of cases for which the model works well. Useful quantities, such as spectroscopic factors and asymptotic normalization coefficients, are obtained and compared to published data.

  11. Electronic structures of elements according to ionization energies.

    Science.gov (United States)

    Zadeh, Dariush H

    2017-11-28

    The electronic structures of elements in the periodic table were analyzed using available experimental ionization energies. Two new parameters were defined to carry out the study. The first parameter-apparent nuclear charge (ANC)-quantified the overall charge of the nucleus and inner electrons observed by an outer electron during the ionization process. This parameter was utilized to define a second parameter, which presented the shielding ability of an electron against the nuclear charge. This second parameter-electron shielding effect (ESE)-provided an insight into the electronic structure of atoms. This article avoids any sort of approximation, interpolation or extrapolation. First experimental ionization energies were used to obtain the two aforementioned parameters. The second parameter (ESE) was then graphed against the electron number of each element, and was used to read the corresponding electronic structure. The ESE showed spikes/peaks at the end of each electronic shell, providing insight into when an electronic shell closes and a new one starts. The electronic structures of elements in the periodic table were mapped using this methodology. These graphs did not show complete agreement with the previously known "Aufbau" filling rule. A new filling rule was suggested based on the present observations. Finally, a new way to organize elements in the periodic table is suggested. Two earlier topics of effective nuclear charge, and shielding factor were also briefly discussed and compared numerically to demonstrate the capability of the new approach.

  12. Single particle measurements and two particle interferometry results from CERN experiment NA44

    International Nuclear Information System (INIS)

    Simon-Gillo, J.

    1994-01-01

    CERN experiment NA44 is optimized for the study of identified single and multiple particle distributions to p T = 0 near mid-rapidity. We measure π +- , K +- , p, bar p, d and bar d, in p + A and A + A collisions at 450 and 20OGeV/u, respectively. Two-particle intensity interferometry results from π + π + , K + K + , and K - K - measurements and single particle distributions are presented

  13. Quantum private comparison with d-level single-particle states

    International Nuclear Information System (INIS)

    Yu, Chao-Hua; Guo, Gong-De; Lin, Song

    2013-01-01

    In this paper, a quantum private comparison protocol with d-level single-particle states is proposed. In the protocol, a semi-honest third party is introduced to help two participants compare the size relationship of their secrets without revealing them to any other people. It is shown that the protocol is secure in theory. Moreover, the security of the protocol in real circumstance is also discussed. (paper)

  14. A new seniority scheme for non-degenerate single particle orbits

    International Nuclear Information System (INIS)

    Otsuka, T.; Arima, A.

    1978-01-01

    A new method is proposed in the treatment of the seniority scheme. The method enables one to evaluate analytically the contribution from J = 0 Cooper pairs in non-degenerate single-particle orbits to many-body matrix elements. It includes the SU(2) quasi-spin and the BCS approximation as two extreme limits. The effect of particle number conservation is properly taken into account. (Auth.)

  15. Lewis Structures Are Models for Predicting Molecular Structure, Not Electronic Structure

    Science.gov (United States)

    Purser, Gordon H.

    1999-07-01

    This article argues against a close relationship between Lewis dot structures and electron structure obtained from quantum mechanical calculations. Lewis structures are a powerful tool for structure prediction, though they are classical models of bonding and do not predict electronic structure. The "best" Lewis structures are those that, when combined with the VSEPR model, allow the accurate prediction of molecular properties, such as polarity, bond length, bond angle, and bond strength. These structures are achieved by minimizing formal charges within the molecule, even if it requires an expanded octet on atoms beyond the second period. Lewis structures that show an expanded octet do not imply full d-orbital involvement in the bonding. They suggest that the presence of low-lying d-orbitals is important in producing observed molecular structures. Based on this work, the presence of electron density, not a large separation in charge, is responsible for the short bond lengths and large angles in species containing nonmetal atoms from beyond the second period. This result contradicts results obtained from natural population analysis, a method that attempts to derive Lewis structures from molecular orbital calculations.

  16. High rate discharge capability of single particle electrode of LiCoO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Dokko, Kaoru [Department of Chemistry and Biotechnology, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Nakata, Natsuko; Kanamura, Kiyoshi [Department of Applied Chemistry, Tokyo Metropolitan University, 1-1 Minami-ohsawa, Hachioji, Tokyo 192-0397 (Japan)

    2009-04-01

    The electrochemical properties of a single particle of LiCoO{sub 2} (8 {mu}m in diameter) in an organic electrolyte were characterized using a microelectrode technique, and the high rate capability of commercially available micron-sized LiCoO{sub 2} was examined in this study. A Pt microfilament (10 {mu}m in diameter) was attached to the single LiCoO{sub 2} particle in the electrolyte during optical microscope observation, and galvanostatic charge-discharge tests were carried out. The discharge capacity of the single LiCoO{sub 2} particle (8 {mu}m diameter) was 0.157 nA h in the potential range of 3.0-4.2 V vs. Li/Li{sup +}, which was close to the theoretical capacity. The discharge rate capability of the single LiCoO{sub 2} particle was excellent, and the particle exhibited its full-discharge capacity up to a high rate of 30 C (5 nA). The discharge reaction of the single particle was not controlled by the solid-state diffusion of Li{sup +}, but by the charge transfer process at a rate lower than 30 C. The discharge capacity of the particle measured at a high rate of 300 C (50 nA) was 0.12 nA h, which was more than 75% of the full capacity of a single particle. (author)

  17. High rate discharge capability of single particle electrode of LiCoO 2

    Science.gov (United States)

    Dokko, Kaoru; Nakata, Natsuko; Kanamura, Kiyoshi

    The electrochemical properties of a single particle of LiCoO 2 (8 μm in diameter) in an organic electrolyte were characterized using a microelectrode technique, and the high rate capability of commercially available micron-sized LiCoO 2 was examined in this study. A Pt microfilament (10 μm in diameter) was attached to the single LiCoO 2 particle in the electrolyte during optical microscope observation, and galvanostatic charge-discharge tests were carried out. The discharge capacity of the single LiCoO 2 particle (8 μm diameter) was 0.157 nA h in the potential range of 3.0-4.2 V vs. Li/Li +, which was close to the theoretical capacity. The discharge rate capability of the single LiCoO 2 particle was excellent, and the particle exhibited its full-discharge capacity up to a high rate of 30 C (5 nA). The discharge reaction of the single particle was not controlled by the solid-state diffusion of Li +, but by the charge transfer process at a rate lower than 30 C. The discharge capacity of the particle measured at a high rate of 300 C (50 nA) was 0.12 nA h, which was more than 75% of the full capacity of a single particle.

  18. Online single particle measurement of fireworks pollution during Chinese New Year in Nanning.

    Science.gov (United States)

    Li, Jingyan; Xu, Tingting; Lu, Xiaohui; Chen, Hong; Nizkorodov, Sergey A; Chen, Jianmin; Yang, Xin; Mo, Zhaoyu; Chen, Zhiming; Liu, Huilin; Mao, Jingying; Liang, Guiyun

    2017-03-01

    Time-resolved single-particle measurements were conducted during Chinese New Year in Nanning, China. Firework displays resulted in a burst of SO 2 , coarse mode, and accumulation mode (100-500nm) particles. Through single particle mass spectrometry analysis, five different types of particles (fireworks-metal, ash, dust, organic carbon-sulfate (OC-sulfate), biomass burning) with different size distributions were identified as primary emissions from firework displays. The fireworks-related particles accounted for more than 70% of the total analyzed particles during severe firework detonations. The formation of secondary particulate sulfate and nitrate during firework events was investigated on single particle level. An increase of sulfite peak (80SO 3 - ) followed by an increase of sulfate peaks (97HSO 4 - +96SO 4 - ) in the mass spectra during firework displays indicated the aqueous uptake and oxidation of SO 2 on particles. High concentration of gaseous SO 2 , high relative humidity and high particle loading likely promoted SO 2 oxidation. Secondary nitrate formed through gas-phase oxidation of NO 2 to nitric acid, followed by the condensation into particles as ammonium nitrate. This study shows that under worm, humid conditions, both primary and secondary aerosols contribute to the particulate air pollution during firework displays. Copyright © 2016. Published by Elsevier B.V.

  19. Single-Particle Time-of-Flight Mass Spectrometry Utilizing a Femtosecond Desorption and Ionization Laser.

    Science.gov (United States)

    Zawadowicz, Maria A; Abdelmonem, Ahmed; Mohr, Claudia; Saathoff, Harald; Froyd, Karl D; Murphy, Daniel M; Leisner, Thomas; Cziczo, Daniel J

    2015-12-15

    Single-particle time-of-flight mass spectrometry has now been used since the 1990s to determine particle-to-particle variability and internal mixing state. Instruments commonly use 193 nm excimer or 266 nm frequency-quadrupled Nd:YAG lasers to ablate and ionize particles in a single step. We describe the use of a femtosecond laser system (800 nm wavelength, 100 fs pulse duration) in combination with an existing single-particle time-of-flight mass spectrometer. The goal of this project was to determine the suitability of a femtosecond laser for single-particle studies via direct comparison to the excimer laser (193 nm wavelength, ∼10 ns pulse duration) usually used with the instrument. Laser power, frequency, and polarization were varied to determine the effect on mass spectra. Atmospherically relevant materials that are often used in laboratory studies, ammonium nitrate and sodium chloride, were used for the aerosol. Detection of trace amounts of a heavy metal, lead, in an ammonium nitrate matrix was also investigated. The femtosecond ionization had a large air background not present with the 193 nm excimer and produced more multiply charged ions. Overall, we find that femtosecond laser ablation and ionization of aerosol particles is not radically different than that provided by a 193 nm excimer.

  20. Single Particle ICP-MS: Advances toward routine analysis of nanomaterials.

    Science.gov (United States)

    Montaño, Manuel D; Olesik, John W; Barber, Angela G; Challis, Katie; Ranville, James F

    2016-07-01

    From its early beginnings in characterizing aerosol particles to its recent applications for investigating natural waters and waste streams, single particle inductively coupled plasma-mass spectrometry (spICP-MS) has proven to be a powerful technique for the detection and characterization of aqueous dispersions of metal-containing nanomaterials. Combining the high-throughput of an ensemble technique with the specificity of a single particle counting technique and the elemental specificity of ICP-MS, spICP-MS is capable of rapidly providing researchers with information pertaining to size, size distribution, particle number concentration, and major elemental composition with minimal sample perturbation. Recently, advances in data acquisition, signal processing, and the implementation of alternative mass analyzers (e.g., time-of-flight) has resulted in a wider breadth of particle analyses and made significant progress toward overcoming many of the challenges in the quantitative analysis of nanoparticles. This review provides an overview of spICP-MS development from a niche technique to application for routine analysis, a discussion of the key issues for quantitative analysis, and examples of its further advancement for analysis of increasingly complex environmental and biological samples. Graphical Abstract Single particle ICP-MS workflow for the analysis of suspended nanoparticles.

  1. The electronic structure of core states under extreme compressions

    International Nuclear Information System (INIS)

    Straub, G.K.

    1992-01-01

    At normal density and for modest compressions, the electronic structure of a metal can be accurately described by treating the conduction electrons and their interactions with the usual methods of band theory. The core electrons remain essentially the same as for an isolated free atom and do not participate in the bonding forces responsible for creating a condensed phase. As the density increases, the core electrons begin to ''see'' one another as the overlap of the tails of wave functions can no longer be neglected. The electronic structure of the core electrons is responsible for an effective repulsive interaction that eventually becomes free-electron-like at very high compressions. The electronic structure of the interacting core electrons may be treated in a simple manner using the Atomic Surface Method (ASM). The ASM is a first-principles treatment of the electronic structure involving a rigorous integration of the Schroedinger equation within the atomic-sphere approximation. Solid phase wave functions are constructed from isolated atom wave functions and the band width W l and the center of gravity of the band C l are obtained from simple formulas. The ASM can also utilize analytic forms of the atomic wave functions and thus provide direct functional dependence of various aspects of the electronic structure. Of particular use in understanding the behavior of the core electrons, the ASM provides the ability to analytically determine the density dependence of the band widths and positions. The process whereby core states interact with one another is best viewed as the formation of narrow electron bands formed from atomic states. As the core-core overlap increases, the bands increase in width and mean energy. In Sec.3 this picture is further developed and from the ASM one obtains the analytic dependence on density of the relative motion of the different bands. Also in Sec. 3 is a discussion of the transition to free electron bands

  2. Syntheses and electronic structures of decamethylmanganocenes

    International Nuclear Information System (INIS)

    Robbins, J.L.; Edelstein, N.M.; Cooper, S.R.; Smart, J.C.

    1979-01-01

    The syntheses of [(C 5 (CH 3 ) 5 ) 2 Mn]PF 6 , (C 5 (CH 3 ) 5 ) 2 Mn, and Na[(C 5 (CH 3 ) 5 ) 2 Mn] are described. Magnetic susceptibility, infrared, electrochemical, NMR, and reactivity studies suggest the formulation of these complexes as low-spin 16-, 17-, and 18-electron planar metallocenes. EPR spectra of the neutral complex are consistent with the 2 E/sub 2g/ configuration determined for other low-spin 17-electron metallocenes. 1 figure, 3 tables

  3. Study of single particle properties of nuclei in the region of the "island of inversion" by means of neutron-transfer reactions

    CERN Multimedia

    Kruecken, R; Voulot, D

    2007-01-01

    We are aiming at the investigation of single particle properties of neutron-rich nuclei in the region of the "island of inversion" where intruder states from the $\\{fp}$-shell favour deformed ground states instead of the normal spherical $\\textit{sd}$-shell states. As first experiment, we propose to study single particle states in the neutron-rich isotope $^{31}$Mg. The nucleus will be populated by a one-neutron transfer reaction with a $^{30}$Mg beam at 3 MeV/u obtained from REX-ISOLDE impinging on a CD$_{2}$ target. The $\\gamma$-rays will be detected by the MINIBALL array and the particles by a newly built set-up of segmented Si detectors with a angular coverage of nearly 4$\\pi$. Relative spectroscopic factors extracted from the cross sections will enable us to pin down the configurations of the populated states. These will be compared to recent shell model calculations involving new residual interactions. This will shed new light on the evolution of single particle structure leading to the breaking of the ...

  4. Orbital Models and Electronic Structure Theory

    DEFF Research Database (Denmark)

    Linderberg, Jan

    2012-01-01

    This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules w...

  5. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    pounds [2,3] renewed great interest in the study of high-temperature superconductivity. Fe-based systems are significantly different from the cuprates. The parent compounds in cuprates are antiferromagnetic Mott insulators, where the insulating property arises due to strong electron correlation compared to the width of their ...

  6. Syntheses and electronic structures of decamethylmetallocenes

    International Nuclear Information System (INIS)

    Robbins, J.L.

    1981-04-01

    The synthesis of decamethylmanganocene [(eta-C 5 (CH 3 ) 5 ) 2 Mn or (Me 5 Cp) 2 Mn)] is described. Magnetic susceptibility and electron paramagnetic resonance (EPR) studies show that (Me 5 Cp) 2 Mn is a low-spin, 17-electron compound with an orbitally degenerate, 2 E/sub 2g/ [e/sub 2g/ 3 a/sub 1g/ 2 ] ground state. An x-ray crystallographic study of (Me 5 Cp) 2 Mn shows that it is a monomeric, D/sub 5d/ decamethylmetallocene with metal to ring carbon distances that are about 0.3 A shorter than those determined for high-spin manganocenes. The syntheses of new (Me 5 Cp) 2 M (M = Mg,V,Cr,Co, and Ni) and [(Me 5 Cp) 2 M]PF 6 (M = Cr,Co, and Ni) compounds are described. In addition, a preparative route to a novel, dicationic decamethylmetallocene, [(Me 5 Cp) 2 Ni](PF 6 ) 2 is reported. Infrared, nuclear magnetic resonance, magnetic susceptibility, and/or x-ray crystallographic studies indicate that all the above compounds are D/sub 5d/ or D/sub 5h/ decamethylmetallocenes with low-spin electronic configurations. Cyclic voltammetry studies verify the reversibility and the one-electron nature of the (Me 5 Cp) 2 M → [(Me 5 Cp) 2 M] + (M = Cr,Mn,Fe,Co,Ni), [(Me 5 Cp) 2 Mn] - → (Me 5 Cp) 2 Mn and [(Me 5 Cp) 2 Ni] + → [Me 5 Cp) 2 Ni] 2+ redox reactions. These studies reveal that the neutral decamethylmetallocenes are much more easily oxidized than their metallocene counterparts. This result attests to the electron-donating properties of the ten substituent methyl groups. Proton and carbon-13 NMR data are reported for the diamagnetic Mg(II), Mn(I), Fe(II), Co(III), and Ni(IV) decamethylmetallocenes and for [(Me 5 Cp) 2 V(CO) 2 ] + . The uv-visible absorption spectra of the 15-, 18- and 20- electron decamethylmetallocenes are also reported

  7. Syntheses and electronic structures of decamethylmetallocenes

    Energy Technology Data Exchange (ETDEWEB)

    Robbins, J.L.

    1981-04-01

    The synthesis of decamethylmanganocene ((eta-C/sub 5/(CH/sub 3/)/sub 5/)/sub 2/Mn or (Me/sub 5/Cp)/sub 2/Mn)) is described. Magnetic susceptibility and electron paramagnetic resonance (EPR) studies show that (Me/sub 5/Cp)/sub 2/Mn is a low-spin, 17-electron compound with an orbitally degenerate, /sup 2/E/sub 2g/ (e/sub 2g//sup 3/ a/sub 1g//sup 2/) ground state. An x-ray crystallographic study of (Me/sub 5/Cp)/sub 2/Mn shows that it is a monomeric, D/sub 5d/ decamethylmetallocene with metal to ring carbon distances that are about 0.3 A shorter than those determined for high-spin manganocenes. The syntheses of new (Me/sub 5/Cp)/sub 2/M (M = Mg,V,Cr,Co, and Ni) and ((Me/sub 5/Cp)/sub 2/M)PF/sub 6/ (M = Cr,Co, and Ni) compounds are described. In addition, a preparative route to a novel, dicationic decamethylmetallocene, ((Me/sub 5/Cp)/sub 2/Ni)(PF/sub 6/)/sub 2/ is reported. Infrared, nuclear magnetic resonance, magnetic susceptibility, and/or x-ray crystallographic studies indicate that all the above compounds are D/sub 5d/ or D/sub 5h/ decamethylmetallocenes with low-spin electronic configurations. Cyclic voltammetry studies verify the reversibility and the one-electron nature of the (Me/sub 5/Cp)/sub 2/M ..-->.. ((Me/sub 5/Cp)/sub 2/M)/sup +/ (M = Cr,Mn,Fe,Co,Ni), ((Me/sub 5/Cp)/sub 2/Mn)/sup -/ ..-->.. (Me/sub 5/Cp)/sub 2/Mn and ((Me/sub 5/Cp)/sub 2/Ni)/sup +/ ..-->.. (Me/sub 5/Cp)/sub 2/Ni)/sup 2 +/ redox reactions. These studies reveal that the neutral decamethylmetallocenes are much more easily oxidized than their metallocene counterparts. This result attests to the electron-donating properties of the ten substituent methyl groups. Proton and carbon-13 NMR data are reported for the diamagnetic Mg(II), Mn(I), Fe(II), Co(III), and Ni(IV) decamethylmetallocenes and for ((Me/sub 5/Cp)/sub 2/V(CO)/sub 2/)/sup +/. The uv-visible absorption spectra of the 15-, 18- and 20- electron decamethylmetallocenes are also reported.

  8. Complex band structure and electronic transmission eigenchannels

    DEFF Research Database (Denmark)

    Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

    2017-01-01

    molecular junctions. The molecular junctions show that both the length dependence of the total transmission and the individual transmission eigenvalues can be, almost always, found through the complex band structure. The complex band structure of the semi-conducting material, however, does not predict...

  9. Electronic structure contributions to reactivity in xanthine oxidase family enzymes.

    Science.gov (United States)

    Stein, Benjamin W; Kirk, Martin L

    2015-03-01

    We review the xanthine oxidase (XO) family of pyranopterin molybdenum enzymes with a specific emphasis on electronic structure contributions to reactivity. In addition to xanthine and aldehyde oxidoreductases, which catalyze the two-electron oxidation of aromatic heterocycles and aldehyde substrates, this mini-review highlights recent work on the closely related carbon monoxide dehydrogenase (CODH) that catalyzes the oxidation of CO using a unique Mo-Cu heterobimetallic active site. A primary focus of this mini-review relates to how spectroscopy and computational methods have been used to develop an understanding of critical relationships between geometric structure, electronic structure, and catalytic function.

  10. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

  11. Nodal Structure of the Electronic Wigner Function

    DEFF Research Database (Denmark)

    Schmider, Hartmut; Dahl, Jens Peder

    1996-01-01

    On the example of several atomic and small molecular systems, the regular behavior of nodal patterns in the electronic one-particle reduced Wigner function is demonstrated. An expression found earlier relates the nodal pattern solely to the dot-product of the position and the momentum vector......, if both arguments are large. An argument analogous to the ``bond-oscillatory principle'' for momentum densities links the nuclear framework in a molecule to an additional oscillatory term in momenta parallel to bonds. It is shown that these are visible in the Wigner function in terms of characteristic...

  12. Structural disorder and electron transport in graphene at low temperatures

    Science.gov (United States)

    Bobenko, N. G.; Egorushkin, V. E.; Melnikova, N. V.; Ponomarev, A. N.; Belosludtseva, A. A.; Barkalov, L. D.

    2017-12-01

    A theoretical study of electron transport characteristics of metalized epitaxial graphene with impurities and structural inhomogeneous of the short-range order type was performed. The electron relaxation time, mean free path, and diffusion coefficient were calculated and shown to be of the same order of magnitude as the corresponding values for phonon characteristics. It means that electron scattering on the short-range ordered domains has to be taken into account, especially at low temperatures when it may dominate phonon scattering.

  13. Biomass Burning Research Using DOE ARM Single-Particle Soot Photometer (SP2) Field Campaign Report

    Energy Technology Data Exchange (ETDEWEB)

    Onasch, Timothy B [Aerodyne Research, Inc., Billerica, MA (United States); Sedlacek, Arthur J [Brookhaven National Lab. (BNL), Upton, NY (United States); Lewis, Ernie [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2017-03-01

    The focus of this laboratory study was to investigate the chemical and optical properties, and the detection efficiencies, of tar balls generated in the laboratory using the same instruments deployed on the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility Gulfstream-1 (G-1) aircraft during the 2013 Biomass Burning Observation Project (BBOP) field study, during which tar balls were observed in wildland biomass burning particulate emissions. Key goals of this laboratory study were: (a) measuring the chemical composition of tar balls to provide insights into the atmospheric processes that form (evaporation/oxidation) and modify them in biomass burning plumes, (b) identifying whether tar balls contain refractory black carbon, (c) determining the collection efficiencies of tar balls impacting on the 600oC heated tungsten vaporizer in the Aerodyne Soot Particle Aerosol Mass Spectrometer (SP-AMS) (i.e., given the observed low volatilities, AMS measurements might underestimate organic biomass burning plume loadings), and (d) measuring the wavelength-dependent, mass-specific absorption cross-sections of brown carbon components of tar balls. This project was funded primarily by the DOE Atmospheric System Research (ASR) program, and the ARM Facility made their single-particle soot photometer (SP2) available for September 1-September 31, 2016 in the Aerodyne laboratories. The ARM mentor (Dr. Sedlacek) requested no funds for mentorship or data reduction. All ARM SP2 data collected as part of this project are archived in the ARM Data Archive in accordance with established protocols. The main objectives of the ARM Biomass Burning Observation Period (BBOP, July-October, 2013) field campaign were to (1) assess the impact of wildland fires in the Pacific Northwest on climate, through near-field and regional intensive measurement campaigns, and (2) investigate agricultural burns to determine how those biomass burn plumes differ from

  14. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    using near-edge X-ray absorption fine structure (NEXAFS) technique at titanium L2,3 edge in total electron yield. (TEY) mode and transmission ... suring the total electron number per incident photon emi- tted from the material as a ..... hand, data points above this critical thickness at 4–10 nm in figure 4(b) reveals that BR is ...

  15. Electronic structure and equilibrium properties of hcp titanium

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  16. Weiss oscillations in the electronic structure of modulated graphene

    International Nuclear Information System (INIS)

    Tahir, M; Sabeeh, K; MacKinnon, A

    2007-01-01

    We present a theoretical study of the electronic structure of modulated graphene in the presence of a perpendicular magnetic field. The density of states and the bandwidth for the Dirac electrons in this system are determined. The appearance of unusual Weiss oscillations in the bandwidth and density of states is the main focus of this work

  17. Electronic structure analysis and vertical ionization energies of ...

    Indian Academy of Sciences (India)

    Administrator

    Electronic structure analysis and vertical ionization energies of thiophene and ethynylthiophenes. RAMAN K SINGH and MANOJ K MISHRA*. Department of Chemistry, Indian Institute of Technology Bombay, Powai 400 076 e-mail: mmishra@iitb.ac.in. Abstract. Results from different decouplings of the electron propagator ...

  18. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  19. NMR Probe for Electrons in Semiconductor Mesoscopic Structures

    Indian Academy of Sciences (India)

    2009-11-14

    Nov 14, 2009 ... Strongly correlated electron systems: Overview. Problem: How to detect the electronic state in nanoscale structures. Two examples where the usual methods don't work. Solution: We showed NMR techniques can be very useful in such circumstances. Outline ...

  20. Comparative study of the electronic structure of natural and synthetic ...

    Indian Academy of Sciences (India)

    Comparative study of the electronic structure of natural and synthetic rubies using XAFS and EDAX analyses ... Electronics and Engineering Research Institute, Pilani 333 031, India; Dipartimento di Fisica, Universita di Roma, “La Sapienza”, 00185 P,le A.Moro, Roma, Italy; Gem Testing Laboratory, Jaipur 302 003, India ...

  1. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh

    2016-07-15

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  2. Low Temperature Active Joining of Structural and Electronic Composites

    National Research Council Canada - National Science Library

    Smith, Ronald

    2003-01-01

    ... for space platform structures and electronics, where Al-MMC's are finding application. S-Bond joining has joint capability from 190 - 350 C, depending on which S-Bond filler, Alloy 220 or Alloy 400 is used...

  3. Crystal structure from one-electron theory

    DEFF Research Database (Denmark)

    Skriver, H. L.

    1985-01-01

    by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases...

  4. Electron Diffraction Determination of Nanoscale Structures

    Energy Technology Data Exchange (ETDEWEB)

    Parks, Joel H

    2013-03-01

    Dominant research results on adsorption on gold clusters are reviewed, including adsorption of H{sub 2}O and O{sub 2} on gold cluster cations and anions, kinetics of CO adsorption to middle sized gold cluster cations, adsorption of CO on Au{sub n}{sup +} with induced changes in structure, and H{sub 2}O enhancement of CO adsorption.

  5. Electronic structure of carbon-boron nitride nanotubes

    Science.gov (United States)

    Sanginés-Mendoza, Raúl; Martinez, Edgar

    2013-03-01

    Structures of carbon and boron nitride nanotubes (CNTs, BNNTs) are quite similar, conversely, electronic properties are radically different from each other. Carbon nanotubes, whose electronic properties can be either metallic or semiconducting depending on their chiral structure, boron nitride nanotubes are always semiconductors with bandgaps over 4 eV. We have looked to hybrid systems, to predict a new kind of nanostructures with novel electronic properties. In this way, we explore the electronic properties of C-BN nanotubes. In particular, we studied the electronic structure of armchair C-BN nanotubes. The calculations were performed using the pseudopotential LCAO method with a Generalized Gradient Approximation for the exchange-correlation energy functional. The band structure of most of these systems have semiconductor character with an indirect gap smaller than its analogous BNNTs. In addition, the most prominent feature of these systems is the existence of flat bands both at the valence band top and at the conduction band minimum. Such flat bands results in sharp and narrow peaks on the total density of states. The behavior of these flat bands mainly indicates that electrons are largely localized. Thus, a detailed analysis on the electronic band structure shows that hybridization between those orbitals on the interfaces is responsible to exhibit localization effects on the hybrid systems.This research was supported by Conacyt under Grant No. 133022.

  6. Impact of KCl impregnation on single particle combustion of wood and torrefied wood

    DEFF Research Database (Denmark)

    Lu, Zhimin; Jian, Jie; Jensen, Peter Arendt

    2017-01-01

    In this work, single particle combustion of raw and torrefied 4 mm wood particles with different potassium content obtained by KCl impregnation and washing was studied experimentally under a condition of 1225 °C, 3.1% O2 and 26.1% H2O. The ignition time and devolatilization time depended almost......, and unchanged by torrefaction. Compared to the raw wood particle, the char conversion time was increased by torrefaction, decreased by washing, and almost unchanged by KCl impregnation due to its promoting effect on both char yield and reactivity....

  7. Development and characterization of a single particle laser ablation mass spectrometer (SPLAM for organic aerosol studies

    Directory of Open Access Journals (Sweden)

    F. Gaie-Levrel

    2012-01-01

    Full Text Available A single particle instrument was developed for real-time analysis of organic aerosol. This instrument, named Single Particle Laser Ablation Mass Spectrometry (SPLAM, samples particles using an aerodynamic lens system for which the theoretical performances were calculated. At the outlet of this system, particle detection and sizing are realized by using two continuous diode lasers operating at λ = 403 nm. Polystyrene Latex (PSL, sodium chloride (NaCl and dioctylphtalate (DOP particles were used to characterize and calibrate optical detection of SPLAM. The optical detection limit (DL and detection efficiency (DE were determined using size-selected DOP particles. The DE ranges from 0.1 to 90% for 100 and 350 nm DOP particles respectively and the SPLAM instrument is able to detect and size-resolve particles as small as 110–120 nm. During optical detection, particle scattered light from the two diode lasers, is detected by two photomultipliers and the detected signals are used to trigger UV excimer laser (λ = 248 nm used for one-step laser desorption ionization (LDI of individual aerosol particles. The formed ions are analyzed by a 1 m linear time-of-flight mass spectrometer in order to access to the chemical composition of individual particles. The TOF-MS detection limit for gaseous aromatic compounds was determined to be 0.85 × 10−15 kg (∼4 × 103 molecules. DOP particles were also used to test the overall operation of the instrument. The analysis of a secondary organic aerosol, formed in a smog chamber by the ozonolysis of indene, is presented as a first application of the instrument. Single particle mass spectra were obtained with an effective hit rate of 8%. Some of these mass spectra were found to be very different from one particle to another possibly reflecting chemical differences within the investigated indene SOA particles. Our study shows that an exhaustive statistical analysis, over hundreds of particles

  8. Uncovering non-ergodicity on the cell membrane using single particle tracking approaches

    OpenAIRE

    Symeonidou Besi, Parthena

    2013-01-01

    Treball final de màster oficial fet en col·laboració amb Universitat Autònoma de Barcelona (UAB), Universitat de Barcelona (UB) i Institut de Ciències Fotòniques (ICFO) [ANGLES] In this work, we study the diffusion on the plasma membrane of the receptor DC-SIGN. The data we used were obtained by Single Particle Tracking technique and hence consist of individual trajectories. Motivated by investigating the dynamics of this receptor, our analysis comprises not only of standard statistical ap...

  9. Effects of single particle on shape phase transitions and phase coexistence in odd-even nuclei

    Science.gov (United States)

    Yu, Xiang-Ru; Hu, Jing; Li, Xiao-Xue; An, Si-Yu; Zhang, Yu

    2018-02-01

    A classical analysis of shape phase transitions and phase coexistence in odd-even nuclei has been performed in the framework of the interacting boson-fermion model. The results indicate that the effects of a single particle may influence different types of transitions in different ways. Especially, it is revealed that phase coexistence can clearly emerge in the critical region and thus be taken as a indicator of the shape phase transitions in odd-even nuclei. Supported by National Natural Science Foundation of China (11375005)

  10. Single-particle spectral function of a generalized Hubbard model: Metal-insulator transition

    Science.gov (United States)

    Gagliano, E. R.; Aligia, A. A.; Arrachea, Liliana; Avignon, Michel

    1995-05-01

    A generalized Hubbard model with correlated hoppings is studied at half filling using exact diagonalization methods. For certain values of the hopping parameters our results for several static properties, the Drude weight and the single-particle spectra function, suggest the occurrence of a metal-insulator transition (MIT) at a finite value of the local Coulomb interaction Uc. We identify the regions of the hopping parameters where the MIT is of the Mott type. In these regions, for large U

  11. ARPES measurements of SnAs electronic band structure

    Science.gov (United States)

    Bezotosnyi, P. I.; Dmitrieva, K. A.; Gavrilkin, S. Yu.; Pervakov, K. S.; Tsvetkov, A. Yu.; Martovitski, V. P.; Rybkin, A. G.; Vilkov, O. Yu.; Pudalov, V. M.

    2017-10-01

    We report experimental study of the electronic band structure of SnAs superconductor with the NaCl type lattice structure by angular resolved photoelectron spectroscopy (ARPES). The determined band structure, in general, is in a good agreement with the calculated one. However, at odd with the calculated band structure, the experimental data reveals splitting of one of the upper valence bands into three branches along the \\bar K - \\bar Γ - \\bar K and \\bar M - \\bar Γ - \\bar M' symmetry directions. We assume this splitting can be caused by the spin orbit coupling of electrons or a mixed valence of Sn atoms in the compound.

  12. Structural properties of amorphous silicon produced by electron irradiation

    International Nuclear Information System (INIS)

    Yamasaki, J.; Takeda, S.

    1999-01-01

    The structural properties of the amorphous Si (a-Si), which was created from crystalline silicon by 2 MeV electron irradiation at low temperatures about 25 K, are examined in detail by means of transmission electron microscopy and transmission electron diffraction. The peak positions in the radial distribution function (RDF) of the a-Si correspond well to those of a-Si fabricated by other techniques. The electron-irradiation-induced a-Si returns to crystalline Si after annealing at 550 C

  13. Equilibrium and nonequilibrium solvation and solute electronic structure

    International Nuclear Information System (INIS)

    Kim, H.J.; Hynes, J.T.

    1990-01-01

    When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues

  14. Structural complexities in the active layers of organic electronics.

    Science.gov (United States)

    Lee, Stephanie S; Loo, Yueh-Lin

    2010-01-01

    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  15. Nano-structured electron transporting materials for perovskite solar cells

    Science.gov (United States)

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-01

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells.

  16. Electronic structure of YC/sub x/

    International Nuclear Information System (INIS)

    Ivashchenko, V.I.; Lisenko, A.A.; Zhurakovskii, E.A.

    1984-01-01

    The band structures of YC/sub x/ for concentrations x = 1.0, 0.8, 0.7, and 0.6 are calculated using the coherent-potential approximation (CPA) in the linear combination of atomic orbitals (LCAO) basis. The LCAO Hamiltonian is derived from augmented plane wave (APW) calculations performed for a hypothetical stoichiometric compound with x = 1.0. The results reveal that YC/sub x/ is most stable for about 42 at% C. Most of the theoretical values are compared with experimental data. (author)

  17. Detection and Sizing of Ti-Containing Particles in Recreational Waters Using Single Particle ICP-MS.

    Science.gov (United States)

    Venkatesan, Arjun K; Reed, Robert B; Lee, Sungyun; Bi, Xiangyu; Hanigan, David; Yang, Yu; Ranville, James F; Herckes, Pierre; Westerhoff, Paul

    2018-01-01

    Single particle inductively coupled plasma mass spectrometry (spICP-MS) was used to detect Ti-containing particles in heavily-used bathing areas of a river (Salt River) and five swimming pools. Ti-containing particle concentrations in swimming pools ranged from 2.8 × 10 3 to 4.4 × 10 3 particles/mL and were an order of magnitude lower than those detected in the Salt River. Measurements from the Salt River showed an 80% increase in Ti-containing particle concentration over baseline concentration during peak recreational activity (at 16:00 h) in the river. Cloud point extraction followed by transmission electron microscopy with energy dispersive X-ray analysis confirmed presence of aggregated TiO 2 particles in river samples, showing morphological similarity to particles present in an over-the-counter sunscreen product. The maximum particle mass concentration detected in a sample from the Salt River (659 ng/L) is only slightly lower than the predicted no effect concentration for TiO 2 to aquatic organisms (< 1 μg/L).

  18. Symmetry characterization of electrons and lattice excitations

    Directory of Open Access Journals (Sweden)

    Schober H.

    2012-03-01

    Full Text Available Symmetry concerns all aspects of a physical system from the electronic orbitals to structural and magnetic excitations. In this article we will try to elaborate the fundamental connection between symmetry and excitations. As excitations are manyfold in physical systems it is impossible to treat them exhaustively. We thus concentrate on the two topics of Bloch electrons and phonons. These two examples are complementary in the sense that Bloch electrons describe single particles in an external periodic potential while phonons exemplify a decoupled system of interacting particles. The way we develop the argument gives as by-product a short account of molecular orbitals and molecular vibrations.

  19. 3D dual-virtual-pinhole assisted single particle tracking microscopy

    International Nuclear Information System (INIS)

    Ma, Ye; Wang, Yifan; Zhou, Xin; Kuang, Cuifang; Liu, Xu

    2014-01-01

    We propose a novel approach for high-speed, three-dimensional single particle tracking (SPT), which we refer to as dual-virtual-pinhole assisted single particle tracking microscopy (DVPaSPTM). DVPaSPTM system can obtain axial information of the sample without optical or mechanical depth scanning, so as to offer numbers of advantages including faster imaging, improved efficiency and a great reduction of photobleaching and phototoxicity. In addition, by the use of the dual-virtual-pinhole, the effect that the quantum yield exerts to the fluorescent signal can be eliminated, which makes the measurement independent of the surroundings and increases the accuracy of the result. DVPaSPTM system measures the intensity within different virtual pinholes of which the radii are given by the host computer. Axial information of fluorophores can be measured by the axial response curve through the ratio of intensity signals. We demonstrated the feasibility of the proposed method by a series of experiments. Results showed that the standard deviation of the axial measurement was 19.2 nm over a 2.5 μm range with 30 ms temporal resolution. (papers)

  20. Shape evolution and single particle luminescence of organometal halide perovskite nanocrystals.

    Science.gov (United States)

    Zhu, Feng; Men, Long; Guo, Yijun; Zhu, Qiaochu; Bhattacharjee, Ujjal; Goodwin, Peter M; Petrich, Jacob W; Smith, Emily A; Vela, Javier

    2015-03-24

    Organometallic halide perovskites CH3NH3PbX3 (X = I, Br, Cl) have quickly become one of the most promising semiconductors for solar cells, with photovoltaics made of these materials reaching power conversion efficiencies of near 20%. Improving our ability to harness the full potential of organometal halide perovskites will require more controllable syntheses that permit a detailed understanding of their fundamental chemistry and photophysics. In this manuscript, we systematically synthesize CH3NH3PbX3 (X = I, Br) nanocrystals with different morphologies (dots, rods, plates or sheets) by using different solvents and capping ligands. CH3NH3PbX3 nanowires and nanorods capped with octylammonium halides show relatively higher photoluminescence (PL) quantum yields and long PL lifetimes. CH3NH3PbI3 nanowires monitored at the single particle level show shape-correlated PL emission across whole particles, with little photobleaching observed and very few off periods. This work highlights the potential of low-dimensional organometal halide perovskite semiconductors in constructing new porous and nanostructured solar cell architectures, as well as in applying these materials to other fields such as light-emitting devices and single particle imaging and tracking.

  1. Pairing in the BCS and LN approximations using continuum single particle level density

    Energy Technology Data Exchange (ETDEWEB)

    Id Betan, R.M., E-mail: idbetan@ifir-conicet.gov.ar [Instituto de Física Rosario (CONICET-UNR), Bv. 27 de Febrero 210 bis, S2000EZP Rosario (Argentina); Facultad de Ciencias Exactas, Ingeniería y Agrimensura (UNR), Av. Pellegrini 250, S2000BTP Rosario (Argentina); Instituto de Estudios Nucleares y Radiaciones Ionizantes (UNR), Riobamba y Berutti, S2000EKA Rosario (Argentina); Repetto, C.E. [Instituto de Física Rosario (CONICET-UNR), Bv. 27 de Febrero 210 bis, S2000EZP Rosario (Argentina); Facultad de Ciencias Exactas, Ingeniería y Agrimensura (UNR), Av. Pellegrini 250, S2000BTP Rosario (Argentina)

    2017-04-15

    Understanding the properties of drip line nuclei requires to take into account the correlations with the continuum spectrum of energy of the system. This paper has the purpose to show that the continuum single particle level density is a convenient way to consider the pairing correlation in the continuum. Isospin mean-field and isospin pairing strength are used to find the Bardeen–Cooper–Schrieffer (BCS) and Lipkin–Nogami (LN) approximate solutions of the pairing Hamiltonian. Several physical properties of the whole chain of the Tin isotope, as gap parameter, Fermi level, binding energy, and one- and two-neutron separation energies, were calculated and compared with other methods and with experimental data when they exist. It is shown that the use of the continuum single particle level density is an economical way to include explicitly the correlations with the continuum spectrum of energy in large scale mass calculation. It is also shown that the computed properties are in good agreement with experimental data and with more sophisticated treatment of the pairing interaction.

  2. Bidirectional reflectance spectroscopy 7. The single particle phase function hockey stick relation

    Science.gov (United States)

    Hapke, Bruce

    2012-11-01

    The measured volume-average single particle angular scattering functions of a large number of types of particle of interest for planetary regoliths in the visible-near-IR wavelength region can be represented to a reasonable approximation by two-parameter, double Henyey-Greenstein functions. When the two parameters of this function are plotted against one another they are found to be inversely correlated and lie within a restricted zone shaped like a hockey stick within the parameter space. The centroid of the zone is a curve that can be represented by a simple empirical equation. The wide variety of types of particles used to construct the plot implies that this equation may represent most of the particles found in regoliths. This means that when modeling the bidirectional reflectance of a regolith it may be possible to reduce the number of parameters necessary to specify the reflectance, and also to characterize the entire single particle phase function from observations at phase angles less than 90°. Even if the hockey stick relation has a finite width, rather than being a line, it restricts the parameter space that must be searched when fitting data. The curve should also be useful for forward modeling particle phase functions.

  3. Study on the fragmentation of granite due to the impact of single particle and double particles

    Directory of Open Access Journals (Sweden)

    Yuchun Kuang

    2016-09-01

    Full Text Available Particle Impact Drilling (PID is a novel method to improve the rate of penetration (ROP. In order to further improve the performance of PID, an investigation into the effect of single and double particles: (1 diameter; (2 initial velocity; (3 distance; and (4 angle of incidence was undertaken to investigate their effects on broken volume and penetration depth into hard brittle rock. For this purpose, the laboratory experiment of single particle impact rock was employed. Meanwhile, based on the LS-DYNA, a new finite element (FE simulation of the PID, including single and double particles impact rock, has been presented. The 3-dimensional (3D, aix-symmetric, dynamic-explicit, Lagrangian model has been considered in this simulation. And the Elastic and Holmquist Johnson Cook (HJC material behaviors have been used for particles and rocks, respectively. The FE simulation results of single particle impacting rock are good agreement with experimental data. Furthermore, in this article the optimal impact parameters, including diameter, initial velocity, distance and the angle of incidence, are obtained in PID.

  4. Silver nanoflowers for single-particle SERS with 10 pM sensitivity.

    Science.gov (United States)

    Roy, Shrawan; Muhammed Ajmal, C; Baik, Seunghyun; Kim, Jeongyong

    2017-11-17

    Surface-enhanced Raman scattering (SERS) has received considerable attention as a noninvasive optical sensing technique with ultrahigh sensitivity. While numerous types of metallic particles have been actively investigated as SERS substrates, the development of new SERS agents with high sensitivity and their reliable characterization are still required. Here we report the preparation and characterization of flower-shaped silver (Ag) nanoparticles that exhibit high-sensitivity single-particle SERS performance. Ag nanoflowers (NFs) with bud sizes in the range 220-620 nm were synthesized by the wet synthesis method. The densely packed nanoscale petals with thicknesses in the range 9-22 nm exhibit a large number of hot spots that significantly enhance their plasmonic activity. A single Ag NF particle (530-620 nm) can detect as little as 10 -11 M 4-mercaptobenzoic acid, and thus provides a sensitivity three orders of SERS magnitude greater than that of a spherical Ag nanoparticle. The analytical enhancement factors for single Ag NF particles were found to be as high as 8.0 × 10 9 , providing unprecedented high SERS detectivity at the single particle level. Here we present an unambiguous and systematic assessment of the SERS performances of the Ag NFs and demonstrate that they provide highly sensitive sensing platforms by single SERS particle.

  5. Fourier transforms of single-particle wave functions in cylindrical coordinates

    International Nuclear Information System (INIS)

    Rizea, M.; Carjan, N.

    2016-01-01

    A formalism and the corresponding numerical procedures that calculate the Fourier transform of a single-particle wave function defined on a grid of cylindrical (ρ, z) coordinates is presented. Single-particle states in spherical and deformed nuclei have been chosen in view of future applications in the field of nuclear reactions. Bidimensional plots of the probability that the nucleon's momentum has a given value K = √(k ρ 2 +k z 2 ) are produced and from them the K -distributions are deduced. Three potentials have been investigated: (a) a sharp surface spherical well (i.e., of constant depth), (b) a spherical Woods-Saxon potential (i.e., diffuse surface) and (c) a deformed potential of Woods-Saxon type. In the first case the momenta are as well defined as allowed by the uncertainty principle. Depending on the state, their distributions have up to three separated peaks as a consequence of the up to three circular ridges of the bidimensional probabilities plots. In the second case the diffuseness allows very low momenta to be always populated thus creating tails towards the origin (K = 0). The peaks are still present but not well separated. In the third case the deformation transforms the above mentioned circular ridges into ellipses thus spreading the K-values along them. As a consequence the K-distributions have only one broad peak. (orig.)

  6. The surface electronic structure of Y(0001)

    International Nuclear Information System (INIS)

    Searle, C.

    1998-12-01

    Yttrium has been grown epitaxially on W(110). The growth was monitored by using photoemission spectroscopy with a synchrotron radiation source. The film thickness has been gauged by the attenuation of the W 4f 7/2 bulk component. The films have been grown reproducibly and show a prominent surface state which is indicative of good order and low contamination. Angle-Resolved Ultra-Violet Photoemission Spectroscopy has been used to examine the valence band of these ultra-thin films. The films show a very different structure to the valence band of a bulk crystal of yttrium. The differences have been investigated by a series of model calculations using the LMASA-46 tight-binding LMTO program. The calculations suggest that the ultra-thin film surface state may be hybridised with a tungsten orbital having (x 2 - y 2 ) character. (author)

  7. Effects of Structural Correlations on Electronic Properties

    International Nuclear Information System (INIS)

    Pastawski, H.M.; Weisz, J.F.

    1984-01-01

    A one dimensional alloy model is treated in the nearest neighbour tight binding approximation in which the correlation of the atoms can be adjusted. The correlation can be changed from a situation in which there is a tendency for atoms to alternate to a situation in which the atoms are randomly located, consistent with a fixed concentration c for A c B 1-c . The results show that when there is short range order, at certain energies there is a tendency for localized states and formation of structure induced minimum in the density of states. The results for the ordered case are similar to those of Charge Density Wave (CDW). A smooth transition is carried out between this case and the randomly disordered case which behaves like the Anderson model for uncorrelated disorder. (M.W.O.) [pt

  8. Structure Identification in High-Resolution Transmission Electron Microscopic Images

    DEFF Research Database (Denmark)

    Vestergaard, Jacob Schack; Kling, Jens; Dahl, Anders Bjorholm

    2014-01-01

    A connection between microscopic structure and macroscopic properties is expected for almost all material systems. High-resolution transmission electron microscopy is a technique offering insight into the atomic structure, but the analysis of large image series can be time consuming. The present ...

  9. Determination of conduction and valence band electronic structure ...

    Indian Academy of Sciences (India)

    Abstract. Electronic structures of rutile and anatase polymorph of TiO2 were determined by resonant inelas- tic X-ray scattering measurements and FEFF9.0 calculations. Difference between crystalline structures led to shifts in the rutile Ti d-band to lower energy with respect to anatase, i.e., decrease in band gap. Anatase ...

  10. Electronic shell structure and chemisorption on gold nanoparticles

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Kleis, Jesper; Thygesen, Kristian Sommer

    2011-01-01

    to distort considerably, creating large band gaps at the Fermi level. For up to 200 atoms we consider structures generated with a simple EMT potential and clusters based on cuboctahedra and icosahedra. All types of cluster geometry exhibit jelliumlike electronic shell structure. We calculate adsorption...

  11. Electronic structure of palladium and its relation to uv spectroscopy

    DEFF Research Database (Denmark)

    Christensen, N.E.

    1976-01-01

    The electronic-energy-band structure of palladium has been calculated by means of the relativistic augmented-plane-wave method covering energies up to 30 eV above the Fermi level. The optical interband transitions producing structure in the dielectric function up to photon energies of 25 eV have ...

  12. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

    2017-12-01

    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  13. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    Energy Technology Data Exchange (ETDEWEB)

    Haynes, Christopher T., E-mail: c.t.haynes@qmul.ac.uk; Burgess, David; Sundberg, Torbjorn [School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom); Camporeale, Enrico [Multiscale Dynamics, Centrum Wiskunde and Informatica (CWI), Amsterdam (Netherlands)

    2015-01-15

    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is some initial perpendicular temperature anisotropy at the structure location. The properties of these structures (scale size, trapped population, etc.) are able to explain the observed properties of magnetic holes in the terrestrial plasma sheet. EVMHs may also contribute to turbulence properties, such as intermittency, at short scale lengths in other astrophysical plasmas.

  14. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

    The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80042-9

  15. [Analysis of Single Particle Aging and Mixing State at an Agriculture Site (Quzhou) in the North China Plain in Summer Using a Single Particle Aerosol Mass Spectrometer].

    Science.gov (United States)

    Huang, Zi-long; Zeng, Li-mm; Dong, I-Iua-Bin; Li, Mei; Zhu, Tong

    2016-04-15

    To characterize the size distribution and chemical ompsitins f abiet prtices t a agicuturesit intheNorh o Chinese Plain, a single particle aerosol mass spectrometer (SPAMS) was deployed from June 30 to July 8, 2013. A total of 230,152 particles in the size range of 0.2-2.0 pm were chemically analyzed with both positive and negative ion spectra. The results revealed that aerosol could he classified into eight dominant groups, including elemental carbon (EC, 55.5%), organic carbon (OC, 10.7%), alkalis (Na-K, 17.4%), other metals (1.7%), Fe-rich (6.3%), Pb-rich (3.1%), dust (4.8%), and other (0.8%). The observed eight types of particles contained secondary components such as 46NO2-, 62NO3-, 96SO3-, 96SO4-, 97HSO4-, showing that they probably went through different aging processes. The analysis of particle size distribution showed that 700-800 nm was the peak value of all particles, and that dust and Fe particles were mainly in the coarse size range. EC particles subtype group research revealed EC particles tended to be aging with the above mentioned secondary ions and eventually led to a particle type conversion from EC to the less aging ECN and the more serious aging ECS, the diurnal variation of which was obviously negatively correlated, and there was a possibility of forming OC/EC mixture with the adsorption of secondary organic matter on EC surface.

  16. Orbital approach to the electronic structure of solids

    CERN Document Server

    Canadell, Enric; Iung, Christophe

    2012-01-01

    This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

  17. Engineering the Electronic Band Structure for Multiband Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, N.; Reichertz, L.A.; Yu, K.M.; Campman, K.; Walukiewicz, W.

    2010-07-12

    Using the unique features of the electronic band structure of GaNxAs1-x alloys, we have designed, fabricated and tested a multiband photovoltaic device. The device demonstrates an optical activity of three energy bands that absorb, and convert into electrical current, the crucial part of the solar spectrum. The performance of the device and measurements of electroluminescence, quantum efficiency and photomodulated reflectivity are analyzed in terms of the Band Anticrossing model of the electronic structure of highly mismatched alloys. The results demonstrate the feasibility of using highly mismatched alloys to engineer the semiconductor energy band structure for specific device applications.

  18. Design Considerations for Optimized Lateral Spring Structures for Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.

    2016-03-07

    The market for wearable electronics has been gaining momentum in the recent years. For completely electronic wearable textiles with integrated sensors, actuators, computing units and communication circuitry, it is important that there is significant stretchability. This stretchability can be obtained by introducing periodic stretchable structures between the electronic circuits. In this work, we derive the equations and constraints governing the stretchability in horseshoe lateral spring structures. We have derived the optimum design and the parameters therein, to help develop the best spring structures for a given stretchability. We have also developed a figure of merit, called area efficiency of stretchability, to compare all twodimensional stretchable systems. Finally, we experimentally verify the validity of our equations by fabricating a metal/polymer bilayer thin film based stretchable horseshoe lateral spring structures. We obtain a stretchability of 1.875 which is comparable to the theoretical maxima of 2.01 for the given parameters.

  19. Studies on electronic structure of GaN(0001) surface

    CERN Document Server

    Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K

    2002-01-01

    An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

  20. Reactions and single-particle structure of nuclei near the drip lines

    International Nuclear Information System (INIS)

    Hansen, P.G.; Sherrill, B.M.

    2001-01-01

    The techniques that have allowed the study of reactions of nuclei situated at or near the neutron or proton drip line are described. Nuclei situated just inside the drip line have low nucleon separation energies and, at most, a few bound states. If the angular momentum in addition is small, large halo states are formed where the wave function of the valency nucleon extends far beyond the nuclear radius. We begin with examples of the properties of nuclear halos and of their study in radioactive-beam experiments. We then turn to the continuum states existing above the particle threshold and also discuss the possibility of exciting them from the halo states in processes that may be thought of as 'collateral damage'. Finally, we show that the experience from studies of halo states has pointed to knockout reactions as a new way to perform spectroscopic studies of more deeply bound non-halo states. Examples are given of measurements of l values and spectroscopic factors

  1. Structure, single-particle and many-particle coefficients of Lennard ...

    Indian Academy of Sciences (India)

    through migrations of atoms from the first shell in the pair distribution function. The dynamics of atomic pairs in the short-time regime in liquid aluminium may be said to be governed by the potential of mean force, which ... The input parameters for the Lennard–Jones model are σ = 2.62 Å and (ϵ/KB) = 4551.28 K. In §2, we ...

  2. Parallel adaptive mesh refinement for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1996-12-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.

  3. IPET and FETR: experimental approach for studying molecular structure dynamics by cryo-electron tomography of a single-molecule structure.

    Directory of Open Access Journals (Sweden)

    Lei Zhang

    Full Text Available The dynamic personalities and structural heterogeneity of proteins are essential for proper functioning. Structural determination of dynamic/heterogeneous proteins is limited by conventional approaches of X-ray and electron microscopy (EM of single-particle reconstruction that require an average from thousands to millions different molecules. Cryo-electron tomography (cryoET is an approach to determine three-dimensional (3D reconstruction of a single and unique biological object such as bacteria and cells, by imaging the object from a series of tilting angles. However, cconventional reconstruction methods use large-size whole-micrographs that are limited by reconstruction resolution (lower than 20 Å, especially for small and low-symmetric molecule (<400 kDa. In this study, we demonstrated the adverse effects from image distortion and the measuring tilt-errors (including tilt-axis and tilt-angle errors both play a major role in limiting the reconstruction resolution. Therefore, we developed a "focused electron tomography reconstruction" (FETR algorithm to improve the resolution by decreasing the reconstructing image size so that it contains only a single-instance protein. FETR can tolerate certain levels of image-distortion and measuring tilt-errors, and can also precisely determine the translational parameters via an iterative refinement process that contains a series of automatically generated dynamic filters and masks. To describe this method, a set of simulated cryoET images was employed; to validate this approach, the real experimental images from negative-staining and cryoET were used. Since this approach can obtain the structure of a single-instance molecule/particle, we named it individual-particle electron tomography (IPET as a new robust strategy/approach that does not require a pre-given initial model, class averaging of multiple molecules or an extended ordered lattice, but can tolerate small tilt-errors for high-resolution single

  4. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

    Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperature

  5. Extremely large magnetoresistance and electronic structure of TmSb

    Science.gov (United States)

    Wang, Yi-Yan; Zhang, Hongyun; Lu, Xiao-Qin; Sun, Lin-Lin; Xu, Sheng; Lu, Zhong-Yi; Liu, Kai; Zhou, Shuyun; Xia, Tian-Long

    2018-02-01

    We report the magnetotransport properties and the electronic structure of TmSb. TmSb exhibits extremely large transverse magnetoresistance and Shubnikov-de Haas (SdH) oscillation at low temperature and high magnetic field. Interestingly, the split of Fermi surfaces induced by the nonsymmetric spin-orbit interaction has been observed from SdH oscillation. The analysis of the angle-dependent SdH oscillation illustrates the contribution of each Fermi surface to the conductivity. The electronic structure revealed by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations demonstrates a gap at the X point and the absence of band inversion. Combined with the trivial Berry phase extracted from SdH oscillation and the nearly equal concentrations of electron and hole from Hall measurements, it is suggested that TmSb is a topologically trivial semimetal and the observed XMR originates from the electron-hole compensation and high mobility.

  6. Structural and electronic relationships between the lanthanide and actinide elements

    International Nuclear Information System (INIS)

    Johansson, Boerje

    2000-01-01

    The similarity and difference between the solid state properties of the 4f and 5f transition metals are pointed out. The heavier 5f elements show properties which have direct correspondence to the early 4f transition metals, suggesting a localized behaviour of the 5f electrons for those metals. On the other hand, the fact that Pu metal has a 30% lower volume than its neighbour heavier element, Am, suggests a tremendous difference in the properties of the 5f electrons for this element relative to the heavier actinides. This change in behaviour between Pu and Am can be viewed as a Mott transition within the 5f shell as a function of the atomic number Z. On the metallic 5f side of the Mott transition (i.e., early actinides), the elements show most unusual crystal structures, the common feature being their low symmetry. An analogous behaviour for the lanthanides is found in cerium metal under compression, where structures typical for the light actinides have been observed experimentally. A generalized phase diagram for the actinides is shown to contain features comparable to the individual phase diagram of Ce metal. The crystal structure behaviour of the lanthanides and heavier actinides is determined by the number of 5d (or 6d) electrons in the metallic state, since for these elements the f electrons are localized and nonbonding. For the earlier actinide metals electronic structure calculations - where the 5f orbitals are treated as part of the valence bands - account very well for the observed ground state crystal structures. The distorted structures can be understood as Peierls distortions away from the symmetric bcc structure and originate from strongly bonding 5f electrons occupying relatively narrow 5f states. High pressure is an extremely useful experimental tool to demonstrate the interrelationship between the lanthanides and the actinides

  7. Single particle characterization of black carbon aerosols at a tropospheric alpine site in Switzerland

    Science.gov (United States)

    Liu, D.; Flynn, M.; Gysel, M.; Targino, A.; Crawford, I.; Bower, K.; Choularton, T.; Jurányi, Z.; Steinbacher, M.; Hüglin, C.; Curtius, J.; Kampus, M.; Petzold, A.; Weingartner, E.; Baltensperger, U.; Coe, H.

    2010-08-01

    The refractory black carbon (rBC) mass, size distribution (190-720 nm) and mixing state in sub-micron aerosols were characterized from late February to March 2007 using a single particle incandescence method at the high alpine research station Jungfraujoch (JFJ), Switzerland (46.33° N, 7.59° E, 3580 m a.s.l.). JFJ is a ground based location, which is at times exposed to continental free tropospheric air. A median mass absorption coefficient (MAC) of 10.2±3.2 m2 g-1 at λ=630 nm was derived by comparing single particle incandescence measurements of black carbon mass with continuous measurements of absorption coefficient. This value is comparable with other estimates at this location. The aerosols measured at the site were mostly well mixed and aged during transportation via the free troposphere. Pollutant sources were traced by air mass back trajectories, trace gases concentrations and the mass loading of rBC. In southeasterly wind directions, mixed or convective weather types provided the potential to vent polluted boundary layer air from the southern Alpine area and industrial northern Italy, delivering enhanced rBC mass loading and CN concentrations to the JFJ. The aerosol loadings at this site were also significantly influenced by precipitation, which led to the removal of rBC from the atmosphere. Precipitation events were shown to remove about 65% of the rBC mass from the free tropospheric background reducing the mean loading from 13±5 ng m-3 to 6±2 ng m-3(corrected to standard temperature and pressure). Overall, 40±15% of the observed rBC particles within the detectable size range were mixed with large amounts of non-refractory materials present as a thick coating. The growth of particle size into the accumulation mode was positively linked with the degree of rBC mixing, suggesting the important role of condensable materials in increasing particle size and leading to enhanced internal mixing of these materials with rBC. It is the first time that BC mass

  8. Human enamel structure studied by high resolution electron microscopy

    International Nuclear Information System (INIS)

    Wen, S.L.

    1989-01-01

    Human enamel structural features are characterized by high resolution electron microscopy. The human enamel consists of polycrystals with a structure similar to Ca10(PO4)6(OH)2. This article describes the structural features of human enamel crystal at atomic and nanometer level. Besides the structural description, a great number of high resolution images are included. Research into the carious process in human enamel is very important for human beings. This article firstly describes the initiation of caries in enamel crystal at atomic and unit-cell level and secondly describes the further steps of caries with structural and chemical demineralization. The demineralization in fact, is the origin of caries in human enamel. The remineralization of carious areas in human enamel has drawn more and more attention as its potential application is realized. This process has been revealed by high resolution electron microscopy in detail in this article. On the other hand, the radiation effects on the structure of human enamel are also characterized by high resolution electron microscopy. In order to reveal this phenomenon clearly, a great number of electron micrographs have been shown, and a physical mechanism is proposed. 26 references

  9. Electron confinement in thin metal films. Structure, morphology and interactions

    Energy Technology Data Exchange (ETDEWEB)

    Dil, J.H.

    2006-05-15

    This thesis investigates the interplay between reduced dimensionality, electronic structure, and interface effects in ultrathin metal layers (Pb, In, Al) on a variety of substrates (Si, Cu, graphite). These layers can be grown with such a perfection that electron confinement in the direction normal to the film leads to the occurrence of quantum well states in their valence bands. These quantum well states are studied in detail, and their behaviour with film thickness, on different substrates, and other parameters of growth are used here to characterise a variety of physical properties of such nanoscale systems. The sections of the thesis deal with a determination of quantum well state energies for a large data set on different systems, the interplay between film morphology and electronic structure, and the influence of substrate electronic structure on their band shape; finally, new ground is broken by demonstrating electron localization and correlation effects, and the possibility to measure the influence of electron-phonon coupling in bulk bands. (orig.)

  10. Structure and thermodynamic properties of relativistic electron gases.

    Science.gov (United States)

    Liu, Yu; Wu, Jianzhong

    2014-07-01

    Relativistic effect is important in many quantum systems but theoretically complicated from both fundamental and practical perspectives. Herein we introduce an efficient computational procedure to predict the structure and energetic properties of relativistic quantum systems by mapping the Pauli principle into an effective pairwise-additive potential such that the properties of relativistic nonquantum systems can be readily predicted from conventional liquid-state methods. We applied our theoretical procedure to relativistic uniform electron gases and compared the pair correlation functions with those for systems of nonrelativistic electrons. A simple analytical expression has been developed to correlate the exchange-correlation free energy of relativistic uniform electron systems.

  11. Theoretical studies of the electronic structure of small metal clusters

    Science.gov (United States)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  12. Electronic structure of deep impurity centers in silicon

    International Nuclear Information System (INIS)

    Oosten, A.B. van.

    1989-01-01

    This thesis reports an experimental study of deep level impurity centers in silicon, with much attention for theoretical interpretation of the data. A detailed picture of the electronic structure of several centers was obtained by magnetic resonance techniques, such as electron paramagnetic resonance (EPR), electron-nuclear double resonance (ENDOR) and field scanned ENDOR (FSE). The thesis consists of two parts. The first part deals with chalcogen (sulfur, selenium and tellurium) related impurities, which are mostly double donors. The second part is about late transition metal (nickel, palladium and platinum) impurities, which are single (Pd,Pt) or double (Ni) acceptor centers. (author). 155 refs.; 51 figs.; 23 tabs

  13. Ceramic materials on perovskite-type structure for electronic applications

    International Nuclear Information System (INIS)

    Surowiak, Z.

    2003-01-01

    Ceramic materials exhibiting the perovskite-type structure constitute among others, resource base for many fields of widely understood electronics (i.e., piezoelectronics, accustoelectronics, optoelectronics, computer science, tele- and radioelectronics etc.). Most often they are used for fabrication of different type sensors (detectors), transducers, ferroelectric memories, limiters of the electronic current intensity, etc., and hence they are numbered among so-called intelligent materials. Prototype structure of this group of materials is the structure of the mineral called perovskite (CaTiO 3 ). By means of right choice of the chemical composition of ABO 3 and deforming the regular perovskite structure (m3m) more than 5000 different chemical compounds and solid solutions exhibiting the perovskite-type structure have been fabricated. The concept of perovskite functional ceramics among often things ferroelectric ceramics, pyroelectric ceramics, piezoelectric ceramics, electrostrictive ceramics, posistor ceramics, superconductive ceramics and ferromagnetic ceramics. New possibilities of application of the perovskite-type ceramics are opened by nanotechnology. (author)

  14. Electronic states and structure of D 2 C 76

    Science.gov (United States)

    Cheng, Hai-Ping; Whetten, Robert L.

    1992-09-01

    We have examined by high-level calculations the electronic structure of the recently isolated chiral fullerene molecule C 76 (R. Ettl, I. Chao, F. Diederich and R.L. Whetten, Nature 353 (1991) 149. The relaxed structure maintains D 2 symmetry and has near-ideal bonding angles and lengths for fullerene structures. The electronic density-of-states is dominated by pπ orbitals near the Fermi energy, where it closely resembles the naive tight-binding (Hückel) pattern. The calculated low-energy optical spectrum, and the small HOMO—LUMO gap (1.1 eV) in particular, are in agreement with experiment, and allow for a detailed interpretation of observed near-infrared spectral bands, in terms of four allowed transitions. The vertical ionization potential (8.1 eV) and electron affinity (2.9 eV) are also predicted.

  15. Electron crystallography--the waking beauty of structural biology.

    Science.gov (United States)

    Pope, Christopher R; Unger, Vinzenz M

    2012-08-01

    Since its debut in the mid 1970s, electron crystallography has been a valuable alternative in the structure determination of biological macromolecules. Its reliance on single-layered or double-layered two-dimensionally ordered arrays and the ability to obtain structural information from small and disordered crystals make this approach particularly useful for the study of membrane proteins in a lipid bilayer environment. Despite its unique advantages, technological hurdles have kept electron crystallography from reaching its full potential. Addressing the issues, recent initiatives developed high-throughput pipelines for crystallization and screening. Adding progress in automating data collection, image analysis and phase extension methods, electron crystallography is poised to raise its profile and may lead the way in exploring the structural biology of macromolecular complexes. Copyright © 2012 Elsevier Ltd. All rights reserved.

  16. A multipole acceptability criterion for electronic structure theory

    International Nuclear Information System (INIS)

    Schwegler, E.; Challacombe, M.; Head-Gordon, M.

    1998-01-01

    Accurate and computationally inexpensive estimates of multipole expansion errors are crucial to the success of several fast electronic structure methods. In this paper, a new nonempirical multipole acceptability criterion is described that is directly applicable to expansions of high order moments. Several model calculations typical of electronic structure theory are presented to demonstrate its performance. For cases involving small translation distances, accuracies are increased by up to five orders of magnitude over an empirical criterion. The new multipole acceptance criterion is on average within an order of magnitude of the exact expansion error. Use of the multipole acceptance criterion in hierarchical multipole based methods as well as in traditional electronic structure methods is discussed. copyright 1998 American Institute of Physics

  17. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...... properties. However, it has several drawbacks. A conceptual problem is the diculty of interpreting the calculated results with respect to experimentally measured quantities, resulting in, for example, the “band gap problem” in semiconductors. A practical issue is the necessity of adapting the method......The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...

  18. Structure and Assembly of the PI3K-like Protein Kinases (PIKKs Revealed by Electron Microscopy

    Directory of Open Access Journals (Sweden)

    Angel Rivera-Calzada

    2015-03-01

    Full Text Available The phosphatidylinositol 3-kinase-like kinases (PIKKs are large serine-threonine protein kinases with a catalytic domain homologous to the phosphatidylinositol 3-kinase (PI3K. All PIKK family members share a general organization comprising a conserved C-terminus that contains the PI3K domain, which is preceded by a large N-terminal region made of helical HEAT repeats. In humans, the PIKK family includes six members, which play essential roles in various processes including DNA repair and DNA damage signalling (ATM, ATR, DNA-PKcs, control of cell growth (mTOR, nonsense-mediated mRNA decay (SMG1 and transcriptional regulation (TRRAP. High-resolution structural information is limited due to the large size (approx. 280-470 kDa and structural complexity of these kinases. Adding further complexity, PIKKs work as part of larger assemblies with accessory subunits. These complexes are dynamic in composition and protein-protein and protein-DNA interactions regulate the kinase activity and functions of PIKKs. Moreover, recent findings have shown that the maturation and correct assembly of the PIKKs require a large chaperon machinery, containing RuvBL1 and RuvBL2 ATPases and the HSP90 chaperon. Single-particle electron microscopy (EM is making key contributions to our understanding of the architecture of PIKKs and their complex regulation. This review summarizes the findings on the structure of these kinases, focusing mainly on medium-low resolution structures of several PIKKs obtained using EM, combined with X-ray crystallography of DNA-PKcs and mTOR. In addition, EM studies on higher-order complexes have revealed some of the mechanisms regulating the PIKKs, which will also be addressed. The model that emerges is that PIKKs, through their extensive interacting surfaces, integrate the information provided by multiple accessory subunits and nucleic acids to regulate their kinase activity in response to diverse stimuli.

  19. Impact of electron-electron Coulomb interaction on the high harmonic generation process in graphene

    Science.gov (United States)

    Avetissian, H. K.; Mkrtchian, G. F.

    2018-03-01

    Generation of high harmonics in a monolayer graphene initiated by a strong coherent radiation field, taking into account electron-electron Coulomb interaction, is investigated. A microscopic theory describing the nonlinear optical response of graphene is developed. The Coulomb interaction of electrons is treated in the scope of dynamic Hartree-Fock approximation. The closed set of integrodifferential equations for the single-particle density matrix of a graphene quantum structure is solved numerically. The obtained solutions show the significance of many-body Coulomb interaction on the high harmonic generation process in graphene.

  20. Single-particle And Collective Effects Of Cubic Nonlinearity In The Beam Dynamics Of Proton Synchrotrons

    CERN Document Server

    Tran Hy, J

    1998-01-01

    This thesis describes some new studies of the effects of cubic nonlinearities arising from image-charge forces and octupole magnets on the transverse beam dynamics of proton synchrotrons and storage rings, and also a study of the damping of coherent oscillations using a feed-back damper. In the latter case, various corrective algorithms were modeled using linear one-turn maps. Kicks of fixed amplitude but appropriate sign were shown to provide linear damping and no coherent tune shift, though the rate predicted analytically was somewhat higher than that observed in simulations. This algorithm gave much faster damping (for equal power) than conventional proportional kicks, which damp exponentially. Two single-particle effects of the image-change force were investigated: distortion of the momentum dispersion function and amplitude dependence of the betatron tunes (resulting in tune spread). The former is calculated using transfer maps and the method of undetermined coefficients, the latter by solving the cubic ...

  1. Response of microchannel plates in ionization mode to single particles and electromagnetic showers

    Science.gov (United States)

    Barnyakov, A. Yu.; Barnyakov, M. Yu.; Brianza, L.; Cavallari, F.; Cipriani, M.; Ciriolo, V.; del Re, D.; Gelli, S.; Ghezzi, A.; Gotti, C.; Govoni, P.; Katcin, A. A.; Malberti, M.; Martelli, A.; Marzocchi, B.; Meridiani, P.; Organtini, G.; Paramatti, R.; Pigazzini, S.; Preiato, F.; Prisekin, V. G.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Tabarelli de Fatis, T.

    2018-01-01

    Hundreds of concurrent collisions per bunch crossing are expected at future hadron colliders. Precision timing calorimetry has been advocated as a way to mitigate the pileup effects and, thanks to their excellent time resolution, microchannel plates (MCPs) are good candidate detectors for this goal. We report on the response of MCPs, used as secondary emission detectors, to single relativistic particles and to electromagnetic showers. Several prototypes, with different geometries and characteristics, were exposed to particle beams at the INFN-LNF Beam Test Facility and at CERN. Their time resolution and efficiency are measured for single particles and as a function of the multiplicity of particles. Efficiencies between 50% and 90% to single relativistic particles are reached, and up to 100% in presence of a large number of particles. Time resolutions between 20 ps and 30 ps are obtained.

  2. Single particle transfer for quantitative analysis with total-reflection X-ray fluorescence spectrometry

    International Nuclear Information System (INIS)

    Esaka, Fumitaka; Esaka, Konomi T.; Magara, Masaaki; Sakurai, Satoshi; Usuda, Shigekazu; Watanabe, Kazuo

    2006-01-01

    The technique of single particle transfer was applied to quantitative analysis with total-reflection X-ray fluorescence (TXRF) spectrometry. The technique was evaluated by performing quantitative analysis of individual Cu particles with diameters between 3.9 and 13.2 μm. The direct quantitative analysis of the Cu particle transferred onto a Si carrier gave a discrepancy between measured and calculated Cu amounts due to the absorption effects of incident and fluorescent X-rays within the particle. By the correction for the absorption effects, the Cu amounts in individual particles could be determined with the deviation within 10.5%. When the Cu particles were dissolved with HNO 3 solution prior to the TXRF analysis, the deviation was improved to be within 3.8%. In this case, no correction for the absorption effects was needed for quantification

  3. Detecting the shape of anisotropic gold nanoparticles in dispersion with single particle extinction and scattering.

    Science.gov (United States)

    Potenza, M A C; Krpetić, Ž; Sanvito, T; Cai, Q; Monopoli, M; de Araújo, J M; Cella, C; Boselli, L; Castagnola, V; Milani, P; Dawson, K A

    2017-02-23

    The shape and size of nanoparticles are important parameters affecting their biodistribution, bioactivity, and toxicity. The high-throughput characterisation of the nanoparticle shape in dispersion is a fundamental prerequisite for realistic in vitro and in vivo evaluation, however, with routinely available bench-top optical characterisation techniques, it remains a challenging task. Herein, we demonstrate the efficacy of a single particle extinction and scattering (SPES) technique for the in situ detection of the shape of nanoparticles in dispersion, applied to a small library of anisotropic gold particles, with a potential development for in-line detection. The use of SPES paves the way to the routine quantitative analysis of nanoparticles dispersed in biologically relevant fluids, which is of importance for the nanosafety assessment and any in vitro and in vivo administration of nanomaterials.

  4. An efficient, movable single-particle detector for use in cryogenic ultra-high vacuum environments.

    Science.gov (United States)

    Spruck, Kaija; Becker, Arno; Fellenberger, Florian; Grieser, Manfred; von Hahn, Robert; Klinkhamer, Vincent; Novotný, Oldřich; Schippers, Stefan; Vogel, Stephen; Wolf, Andreas; Krantz, Claude

    2015-02-01

    A compact, highly efficient single-particle counting detector for ions of keV/u kinetic energy, movable by a long-stroke mechanical translation stage, has been developed at the Max-Planck-Institut für Kernphysik (Max Planck Institute for Nuclear Physics, MPIK). Both, detector and translation mechanics, can operate at ambient temperatures down to ∼10 K and consist fully of ultra-high vacuum compatible, high-temperature bakeable, and non-magnetic materials. The set-up is designed to meet the technical demands of MPIK's Cryogenic Storage Ring. We present a series of functional tests that demonstrate full suitability for this application and characterise the set-up with regard to its particle detection efficiency.

  5. The on-line analysis of aerosol-delivered pharmaceuticals via single particle aerosol mass spectrometry.

    Science.gov (United States)

    Morrical, Bradley D; Balaxi, Maria; Fergenson, David

    2015-07-15

    The use of single particle aerosol mass spectrometry (SPAMS) was evaluated for the analysis of inhaled pharmaceuticals to determine the mass distribution of the individual active pharmaceutical ingredients (API) in both single ingredient and combination drug products. SPAMS is an analytical technique where the individual aerodynamic diameters and chemical compositions of many aerosol particles are determined in real-time. The analysis was performed using a Livermore Instruments SPAMS 3.0, which allowed the efficient analysis of aerosol particles with broad size distributions and can acquire data even under a very large particle load. Data similar to what would normally require roughly three days of experimentation and analysis was collected in a five minute period and analyzed automatically. The results were computed to be comparable to those returned by a typical Next Generation Impactor (NGI) particle size distribution experiment. Copyright © 2015. Published by Elsevier B.V.

  6. Sampling and single particle analysis for the chemical characterisation of fine atmospheric particulates: A review.

    Science.gov (United States)

    Elmes, Michele; Gasparon, Massimo

    2017-11-01

    To better understand the potential environmental and human health impacts of fine airborne particulate matter (APM), detailed physical and chemical characterisation is required. The only means to accurately distinguish between the multiple compositions in APM is by single particle analysis. A variety of methods and instruments are available, which range from filter-based sample collection for off-line laboratory analysis to on-line instruments that detect the airborne particles and generate size distribution and chemical data in real time. There are many reasons for sampling particulates in the ambient atmosphere and as a consequence, different measurement strategies and sampling devices are used depending on the scientific objectives and subsequent analytical techniques. This review is designed as a guide to some of the techniques available for the sampling and subsequent chemical analysis of individual inorganic particles. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Single particle momentum and angular distributions in hadron-hadron collisions at ultrahigh energies

    Science.gov (United States)

    Chou, T. T.; Chen, N. Y.

    1985-01-01

    The forward-backward charged multiplicity distribution (P n sub F, n sub B) of events in the 540 GeV antiproton-proton collider has been extensively studied by the UA5 Collaboration. It was pointed out that the distribution with respect to n = n sub F + n sub B satisfies approximate KNO scaling and that with respect to Z = n sub F - n sub B is binomial. The geometrical model of hadron-hadron collision interprets the large multiplicity fluctuation as due to the widely different nature of collisions at different impact parameters b. For a single impact parameter b, the collision in the geometrical model should exhibit stochastic behavior. This separation of the stochastic and nonstochastic (KNO) aspects of multiparticle production processes gives conceptually a lucid and attractive picture of such collisions, leading to the concept of partition temperature T sub p and the single particle momentum spectrum to be discussed in detail.

  8. Chaos and nonlinear dynamics of single-particle orbits in a magnetotaillike magnetic field

    Science.gov (United States)

    Chen, J.; Palmadesso, P. J.

    1986-01-01

    The properties of charged-particle motion in Hamiltonian dynamics are studied in a magnetotaillike magnetic field configuration. It is shown by numerical integration of the equation of motion that the system is generally nonintegrable and that the particle motion can be classified into three distinct types of orbits: bounded integrable orbits, unbounded stochastic orbits, and unbounded transient orbits. It is also shown that different regions of the phase space exhibit qualitatively different responses to external influences. The concept of 'differential memory' in single-particle distributions is proposed. Physical implications for the dynamical properties of the magnetotail plasmas and the possible generation of non-Maxwellian features in the distribution functions are discussed.

  9. Detection and characterization of chemical aerosol using laser-trapping single-particle Raman spectroscopy.

    Science.gov (United States)

    Kalume, Aimable; Beresnev, Leonid A; Santarpia, Joshua; Pan, Yong-Le

    2017-08-10

    Detection and characterization of the presence of chemical agent aerosols in various complex atmospheric environments is an essential defense mission. Raman spectroscopy has the ability to identify chemical molecules, but there are limited numbers of photons detectable from single airborne aerosol particles as they are flowing through a detection system. In this paper, we report on a single-particle Raman spectrometer system that can measure strong spontaneous, stimulated, and resonance Raman spectral peaks from a single laser-trapped chemical aerosol particle, such as a droplet of the VX nerve agent chemical simulant diethyl phthalate. Using this system, time-resolved Raman spectra and elastic scattered intensities were recorded to monitor the chemical properties and size variation of the trapped particle. Such a system supplies a new approach for the detection and characterization of single airborne chemical aerosol particles.

  10. Singlet-triplet splittings from the virial theorem and single-particle excitation energies

    Science.gov (United States)

    Becke, Axel D.

    2018-01-01

    The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory.

  11. Estimating the anomalous diffusion exponent for single particle tracking data with measurement errors - An alternative approach.

    Science.gov (United States)

    Burnecki, Krzysztof; Kepten, Eldad; Garini, Yuval; Sikora, Grzegorz; Weron, Aleksander

    2015-06-11

    Accurately characterizing the anomalous diffusion of a tracer particle has become a central issue in biophysics. However, measurement errors raise difficulty in the characterization of single trajectories, which is usually performed through the time-averaged mean square displacement (TAMSD). In this paper, we study a fractionally integrated moving average (FIMA) process as an appropriate model for anomalous diffusion data with measurement errors. We compare FIMA and traditional TAMSD estimators for the anomalous diffusion exponent. The ability of the FIMA framework to characterize dynamics in a wide range of anomalous exponents and noise levels through the simulation of a toy model (fractional Brownian motion disturbed by Gaussian white noise) is discussed. Comparison to the TAMSD technique, shows that FIMA estimation is superior in many scenarios. This is expected to enable new measurement regimes for single particle tracking (SPT) experiments even in the presence of high measurement errors.

  12. Logarithmic Decay in Single-Particle Relaxation of Hydrated Lysozyme Powder

    Science.gov (United States)

    Lagi, Marco; Baglioni, Piero; Chen, Sow-Hsin

    2009-09-01

    We present the self-dynamics of protein amino acids of hydrated lysozyme powder around the physiological temperature by means of molecular dynamics simulations. The self-intermediate scattering functions of the amino acid residue center of mass display a logarithmic decay over 3 decades of time, from 2 ps to 2 ns, followed by an exponential α relaxation. This kind of slow dynamics resembles the relaxation scenario within the β-relaxation time range predicted by mode coupling theory in the vicinity of higher-order singularities. These results suggest a strong analogy between the single-particle dynamics of the protein and the dynamics of colloidal, polymeric, and molecular glass-forming liquids.

  13. Single-Particle Momentum Distributions of Efimov States in Mixed-Species Systems

    DEFF Research Database (Denmark)

    T. Yamashita, M.; F. Bellotti, F.; Frederico, T.

    2013-01-01

    to derive formulas for the scaling factor of the Efimov spectrum for any mass ratio assuming either that two or three of the two-body subsystems have a bound state at zero energy. We consider the single-particle momentum distribution analytically and numerically and analyse the tail of the momentum......We solve the three-body bound state problem in three dimensions for mass imbalanced systems of two identical bosons and a third particle in the universal limit where the interactions are assumed to be of zero-range. The system displays the Efimov effect and we use the momentum-space wave equation...... distribution to obtain the three-body contact parameter. Our finding demonstrate that the functional form of the three-body contact term depends on the mass ratio and we obtain an analytic expression for this behavior. To exemplify our results, we consider mixtures of Lithium with either two Caesium or Rubium...

  14. Single particle analysis with a 360/sup 0/ light scattering photometer

    Energy Technology Data Exchange (ETDEWEB)

    Bartholdi, M.F.

    1979-06-01

    Light scattering by single spherical homogeneous particles in the diameter range 1 to 20 ..mu..m and relative refractive index 1.20 is measured. Particle size of narrowly dispersed populations is determined and a multi-modal dispersion of five components is completely analyzed. A 360/sup 0/ light scattering photometer for analysis of single particles has been designed and developed. A fluid stream containing single particles intersects a focused laser beam at the primary focal point of an ellipsoidal reflector ring. The light scattered at angles theta = 2.5/sup 0/ to 177.5/sup 0/ at phi = 0/sup 0/ and 180/sup 0/ is reflected onto a circular array of photodiodes. The ellipsoidal reflector is situated in a chamber filled with fluid matching that of the stream to minimize refracting and reflecting interfaces. The detector array consists of 60 photodiodes each subtending 3/sup 0/ in scattering angle on 6/sup 0/ centers around 360/sup 0/. 32 measurements on individual particles can be acquired at rates of 500 particles per second. The intensity and angular distribution of light scattered by spherical particles are indicative of size and relative refractive index. Calculations, using Lorenz--Mie theory, of differential scattering patterns integrated over angle corresponding to the detector geometry determined the instrument response to particle size. From this the expected resolution and experimental procedures are determined.Ultimately, the photometer will be utilized for identification and discrimination of biological cells based on the sensitivity of light scattering to size, shape, refractive index differences, internal granularity, and other internal morphology. This study has demonstrated the utility of the photometer and indicates potential for application to light scattering studies of biological cells.

  15. DEMONIC programming: a computational language for single-particle equilibrium thermodynamics, and its formal semantics.

    Directory of Open Access Journals (Sweden)

    Samson Abramsky

    2015-11-01

    Full Text Available Maxwell's Demon, 'a being whose faculties are so sharpened that he can follow every molecule in its course', has been the centre of much debate about its abilities to violate the second law of thermodynamics. Landauer's hypothesis, that the Demon must erase its memory and incur a thermodynamic cost, has become the standard response to Maxwell's dilemma, and its implications for the thermodynamics of computation reach into many areas of quantum and classical computing. It remains, however, still a hypothesis. Debate has often centred around simple toy models of a single particle in a box. Despite their simplicity, the ability of these systems to accurately represent thermodynamics (specifically to satisfy the second law and whether or not they display Landauer Erasure, has been a matter of ongoing argument. The recent Norton-Ladyman controversy is one such example. In this paper we introduce a programming language to describe these simple thermodynamic processes, and give a formal operational semantics and program logic as a basis for formal reasoning about thermodynamic systems. We formalise the basic single-particle operations as statements in the language, and then show that the second law must be satisfied by any composition of these basic operations. This is done by finding a computational invariant of the system. We show, furthermore, that this invariant requires an erasure cost to exist within the system, equal to kTln2 for a bit of information: Landauer Erasure becomes a theorem of the formal system. The Norton-Ladyman controversy can therefore be resolved in a rigorous fashion, and moreover the formalism we introduce gives a set of reasoning tools for further analysis of Landauer erasure, which are provably consistent with the second law of thermodynamics.

  16. Quantitative diagnosis of HER2 protein expressing breast cancer by single-particle quantum dot imaging.

    Science.gov (United States)

    Miyashita, Minoru; Gonda, Kohsuke; Tada, Hiroshi; Watanabe, Mika; Kitamura, Narufumi; Kamei, Takashi; Sasano, Hironobu; Ishida, Takanori; Ohuchi, Noriaki

    2016-10-01

    Overexpression of HER2 is one of the major causes of breast cancer, and therefore precise diagnosis of its protein expression level is important. However, current methods estimating the HER2-expression level are insufficient due to problem with the lack of quantification. This might result in a gap between diagnostics and therapeutics targeting HER2. Therefore, a new effective diagnostic method is needed. We developed a new immunohistochemical (IHC) technique with quantum dots (QD)-conjugated trastuzumab using single-particle imaging to quantitatively measure the HER2 expression level. Tissues from 37 breast cancer patients with available detailed clinical information were tested by IHC with QDs (IHC-QD) and the correlation with IHC with 3,3'-diaminobenzidine (DAB), fluorescence in situ hybridization (FISH), and IHC-QD was examined. The number of QD-conjugated trastuzumab particles binding specifically to a cancer cell was precisely calculated as the IHC-QD score. The IHC-QD score in 37 cases was correlated proportionally with the score of HER2 gene copy number as assessed by FISH (R = 0.83). When HER2 positivity was judged to be positive, the IHC-QD score with our cut-off level was exactly concordant with the FISH score with a cut-off value of 2.0. Furthermore, IHC-QDs score and time to progression (TTP) of trastuzumab therapy were well correlated in HER2-positive cases (R = 0.69). Conversely, the correlation between FISH score and TTP was not observed. We developed a precisely quantitative IHC method using trastuzumab-conjugated QDs and single-particle imaging analysis and propose the possibility of using IHC-QDs score as a predictive factor for trastuzumab therapy. © 2016 The Authors. Cancer Medicine published by John Wiley & Sons Ltd.

  17. Characteristics of tyre dust in polluted air: Studies by single particle mass spectrometry (ATOFMS)

    Science.gov (United States)

    Dall'Osto, Manuel; Beddows, David C. S.; Gietl, Johanna K.; Olatunbosun, Oluremi A.; Yang, Xiaoguang; Harrison, Roy M.

    2014-09-01

    There is a paucity of quantitative knowledge on the contributions of non-exhaust (abrasion and re-suspension) sources to traffic emissions. Abrasive emissions can be broadly categorised as tyre wear, brake wear and road dust/road surface wear. Current research often considers road dust and tyre dust as externally mixed particles, the former mainly composed of mineral matter and the latter solely composed of mainly organic matter and some trace elements. The aim of this work was to characterise tyre wear from both laboratory and field studies by using Aerosol Time-Of-Flight Mass Spectrometry (ATOFMS). Real-time single particle chemical composition was obtained from a set of rubber tyres rotating on a metal surface. Bimodal particle number size distributions peaking at 35 nm and 85 nm were obtained from SMPS/APS measurements over the range 6-20,000 nm. ATOFMS mass spectra of tyre wear in the particle size range 200-3000 nm diameter show peaks due to exo-sulphur compounds, nitrate, Zn and ions of high molecular weight (m/z > 100) attributed to organic polymers. Two large ATOFMS datasets collected from a number of outdoor studies were examined. The former was constituted of 48 road dust samples collected on the roads of London. The latter consisted of ATOFMS ambient air field studies from Europe, overall composed of more than 2,000,000 single particle mass spectra. The majority (95%) of tyre wear particles present in the road dust samples and atmospheric samples are internally mixed with metals (Li, Na, Ca, Fe, Ti), as well as phosphate. It is concluded that the interaction of tyres with the road surface creates particles internally mixed from two sources: tyre rubber and road surface materials. Measurements of the tyre rubber component alone may underestimate the contribution of tyre wear to concentrations of airborne particulate matter. The results presented are especially relevant for urban aerosol source apportionment and PM2.5 exposure assessment.

  18. Band structure and unconventional electronic topology of CoSi

    Science.gov (United States)

    Pshenay-Severin, D. A.; Ivanov, Y. V.; Burkov, A. A.; Burkov, A. T.

    2018-04-01

    Semimetals with certain crystal symmetries may possess unusual electronic structure topology, distinct from that of the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of band-touching points with multiple (higher than two-fold) degeneracy and nonzero Chern number. CoSi is a representative of this group of materials exhibiting the so-called ‘new fermions’. We report on an ab initio calculation of the electronic structure of CoSi using density functional methods, taking into account the spin–orbit interactions. The linearized \

  19. Electronic structure of EuN: Growth, spectroscopy, and theory

    DEFF Research Database (Denmark)

    Richter, J. H.; Ruck, B.J.; Simpson, M.

    2011-01-01

    We present a detailed study of the electronic structure of europium nitride (EuN), comparing spectroscopic data to the results of advanced electronic structure calculations. We demonstrate the epitaxial growth of EuN films, and show that in contrast to other rare-earth nitrides successful growth...... and XES) at the nitrogen K edge are compared to several different theoretical models, namely, local spin density functional theory with Hubbard U corrections (LSDA+U), dynamic mean field theory (DMFT) in the Hubbard-I approximation, and quasiparticle self-consistent GW (QSGW) calculations. The DMFT...

  20. Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

    Directory of Open Access Journals (Sweden)

    Bruno Pignataro

    2013-03-01

    Full Text Available This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions.

  1. Comparison of electronic structure between monolayer silicenes on Ag (111)

    Science.gov (United States)

    Chun-Liang, Lin; Ryuichi, Arafune; Maki, Kawai; Noriaki, Takagi

    2015-08-01

    The electronic structures of monolayer silicenes (4 × 4 and ) grown on Ag (111) surface are studied by scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states. The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations. Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) through Grants-in-Aid for Scientific Research (Grant Nos. 24241040 and 25110008) and the World Premier International Research Center Initiative (WPI), MEXT, Japan.

  2. Electronic structure of ordered and disordered Fe3Pt

    Science.gov (United States)

    Major, Zs; Dugdale, S. B.; Jarlborg, T.; Bruno, E.; Ginatempo, B.; Staunton, J. B.; Poulter, J.

    2003-06-01

    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe3Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

  3. Electronic structure of ordered and disordered Fe sub 3 Pt

    CERN Document Server

    Major, Z; Jarlborg, T; Bruno, E; Ginatempo, B; Staunton, J B; Poulter, J

    2003-01-01

    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe sub 3 Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

  4. Electronic structure and transport properties of intermetallics. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Freeman, A.J.; Ellis, D.E.; Welsh, L.B.

    1975-12-01

    The electronic interactions responsible for the unusual properties of several important classes of materials (including the highly anisotropic layered dichalcogenides, and network and cage structure materials and pseudobinary alloys) have been investigated experimentally and theoretically. The unique ability of NMR to probe the local electronic properties of the various constituents of an intermetallic compound or alloy has provided important new information including correlations with observed changes in superconducting transition temperatures. Novel theoretical models (including relativistic effects) are found to yield energy band structures, Fermi surfaces, transport properties, charge and spin densities, generalized magnetic susceptibilities, and optical properties in very good agreement with experimental determinations of these observable phenomena. (Author) (GRA)

  5. Measurement of the Electron Structure Function at LEP energies

    CERN Document Server

    Abdallah, J; Adam, W; Adzic, P; Albrecht, T; Alemany-Fernandez, R; Allmendinger, T; Allport, P P; Amaldi, U; Amapane, N; Amato, S; Anashkin, E; Andreazza, A; Andringa, S; Anjos, N; Antilogus, P; Apel, W-D; Arnoud, Y; Ask, S; Asman, B; Augustin, J E; Augustinus, A; Baillon, P; Ballestrero, A; Bambade, P; Barbier, R; Bardin, D; Barker, G J; Baroncelli, A; Battaglia, M; Baubillier, M; Becks, K-H; Begalli, M; Behrmann, A; Ben-Haim, E; Benekos, N; Benvenuti, A; Berat, C; Berggren, M; Bertrand, D; Besancon, M; Besson, N; Bloch, D; Blom, M; Bluj, M; Bonesini, M; Boonekamp, M; Booth, P S L; Borisov, G; Botner, O; Bouquet, B; Bowcock, T J V; Boyko, I; Bracko, M; Brenner, R; Brodet, E; Bruckman, P; Brunet, J M; Buschbeck, B; Buschmann, P; Calvi, M; Camporesi, T; Canale, V; Carena, F; Castro, N; Cavallo, F; Chapkin, M; Charpentier, Ph; Checchia, P; Chierici, R; Chliapnikov, P; Chudoba, J; Chung, S U; Cieslik, K; Collins, P; Contri, R; Cosme, G; Cossutti, F; Costa, M J; Crennell, D; Cuevas, J; D'Hondt, J; da Silva, T; Da Silva, W; Della Ricca, G; De Angelis, A; De Boer, W; De Clercq, C; De Lotto, B; De Maria, N; De Min, A; de Paula, L; Di Ciaccio, L; Di Simone, A; Doroba, K; Drees, J; Eigen, G; Ekelof, T; Ellert, M; Elsing, M; Espirito Santo, M C; Fanourakis, G; Fassouliotis, D; Feindt, M; Fernandez, J; Ferrer, A; Ferro, F; Flagmeyer, U; Foeth, H; Fokitis, E; Fulda-Quenzer, F; Fuster, J; Gandelman, M; Garcia, C; Gavillet, Ph; Gazis, E; Gokieli, R; Golob, B; Gomez-Ceballos, G; Goncalves, P; Graziani, E; Grosdidier, G; Grzelak, K; Guy, J; Haag, C; Hallgren, A; Hamacher, K; Hamilton, K; Haug, S; Hauler, F; Hedberg, V; Hennecke, M; Hoffman, J; Holmgren, S-O; Holt, P J; Houlden, M A; Jackson, J N; Jarlskog, G; Jarry, P; Jeans, D; Johansson, E K; Jonsson, P; Joram, C; Jungermann, L; Kapusta, F; Katsanevas, S; Katsoufis, E; Kernel, G; Kersevan, B P; Kerzel, U; King, B T; Kjaer, N J; Kluit, P; Kokkinias, P; Kourkoumelis, C; Kouznetsov, O; Krumstein, Z; Kucharczyk, M; Lamsa, J; Leder, G; Ledroit, F; Leinonen, L; Leitner, R; Lemonne, J; Lepeltier, V; Lesiak, T; Liebig, W; Liko, D; Lipniacka, A; Lopes, J H; Lopez, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J; Malek, A; Maltezos, S; Mandl, F; Marco, J; Marco, R; Marechal, B; Margoni, M; Marin, J-C; Mariotti, C; Markou, A; Martinez-Rivero, C; Masik, J; Mastroyiannopoulos, N; Matorras, F; Matteuzzi, C; Mazzucato, F; Mazzucato, M; Mc Nulty, R; Meroni, C; Migliore, E; Mitaroff, W; Mjoernmark, U; Moa, T; Moch, M; Moenig, K; Monge, R; Montenegro, J; Moraes, D; Moreno, S; Morettini, P; Mueller, U; Muenich, K; Mulders, M; Mundim, L; Murray, W; Muryn, B; Myatt, G; Myklebust, T; Nassiakou, M; Navarria, F; Nawrocki, K; Nemecek, S; Nicolaidou, R; Nikolenko, M; Oblakowska-Mucha, A; Obraztsov, V; Olshevski, A; Onofre, A; Orava, R; Osterberg, K; Ouraou, A; Oyanguren, A; Paganoni, M; Paiano, S; Palacios, J P; Palka, H; Papadopoulou, Th D; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Passon, O; Peralta, L; Perepelitsa, V; Perrotta, A; Petrolini, A; Piedra, J; Pieri, L; Pierre, F; Pimenta, M; Piotto, E; Podobnik, T; Poireau, V; Pol, M E; Polok, G; Pozdniakov, V; Pukhaeva, N; Pullia, A; Radojicic, D; Rebecchi, P; Rehn, J; Reid, D; Reinhardt, R; Renton, P; Richard, F; Ridky, J; Rivero, M; Rodriguez, D; Romero, A; Ronchese, P; Roudeau, P; Rovelli, T; Ruhlmann-Kleider, V; Ryabtchikov, D; Sadovsky, A; Salmi, L; Salt, J; Sander, C; Savoy-Navarro, A; Schwickerath, U; Sekulin, R; Siebel, M; Sisakian, A; Slominski, W; Smadja, G; Smirnova, O; Sokolov, A; Sopczak, A; Sosnowski, R; Spassov, T; Stanitzki, M; Stocchi, A; Strauss, J; Stugu, B; Szczekowski, M; Szeptycka, M; Szumlak, T; Szwed, J; Tabarelli, T; Tegenfeldt, F; Timmermans, J; Tkatchev, L; Tobin, M; Todorovova, S; Tome, B; Tonazzo, A; Tortosa, P; Travnicek, P; Treille, D; Tristram, G; Trochimczuk, M; Troncon, C; Turluer, M L; Tyapkin, I A; Tyapkin, P; Tzamarias, S; Uvarov, V; Valenti, G; Van Dam, P; Van Eldik, J; van Remortel, N; Van Vulpen, I; Vegni, G; Veloso, F; Venus, W; Verdier, P; Verzi, V; Vilanova, D; Vitale, L; Vrba, V; Wahlen, H; Washbrook, A J; Weiser, C; Wicke, D; Wickens, J; Wilkinson, G; Winter, M; Witek, M; Yushchenko, O; Zalewska, A; Zalewski, P; Zavrtanik, D; Zhuravlov, V; Zimin, N I; Zintchenko, A; Zupan, M

    2010-01-01

    The hadronic part of the Electron Structure Function (ESF) has been measured for the first time, using e+e- data collected by the DELPHI experiment at LEP, at centre-of-mass energies sqrt(s) = 91.2-209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The ESF data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the quasi-real photon virtuality contribution is significant. The presented data can serve as a cross-check of the photon structure function analyses and help in refining existing parametrizations.

  6. Electronic structure of nitrides PuN and UN

    Science.gov (United States)

    Lukoyanov, A. V.; Anisimov, V. I.

    2016-11-01

    The electronic structure of uranium and plutonium nitrides in ambient conditions and under pressure is investigated using the LDA + U + SO band method taking into account the spin-orbit coupling and the strong correlations of 5 f electrons of actinoid ions. The parameters of these interactions for the equilibrium cubic structure are calculated additionally. The application of pressure reduces the magnetic moment in PuN due to predominance of the f 6 configuration and the jj-type coupling. An increase in the occupancy of the 5 f state in UN leads to a decrease in the magnetic moment, which is also detected in the trigonal structure of the UN x β phase (La2O3-type structure). The theoretical results are in good agreement with the available experimental data.

  7. Electronic structure of disordered alloys, surfaces and interfaces

    CERN Document Server

    Turek, Ilja; Kudrnovský, Josef; Šob, Mojmír; Weinberger, Peter

    1997-01-01

    At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use ...

  8. Electron-proton nonadiabaticity: Characterization and development of non-Born-Oppenheimer electronic structure methods

    Science.gov (United States)

    Sirjoosingh, Andrew Rajendra

    Nuclear quantum effects such as zero-point energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, non-Born-Oppenheimer effects are important in reactions such as proton-coupled electron transfer (PCET), which are integral to various electrocatalytic applications and bioenzymatic processes. The breakdown of the Born-Oppenheimer approximation between electronic and nuclear motions engenders the need for accurate characterization of the degree of nonadiabaticity. Furthermore, in regimes where the inclusion of these effects is vital, as it is for PCET systems, the development of non-Born-Oppenheimer quantum chemical methods is increasingly important. In this dissertation, we present diagnostics of electron-proton nonadiabaticity that can be obtained from standard electronic structure calculations and describe their application to representative systems, highlighting the mechanistic differences between two subclasses of PCET. In addition, we describe the development of new electronic structure methods within the nuclear-electronic orbital (NEO) framework, which is an orbital-based approach that inherently includes electron-proton nonadiabaticity by treating electrons and select protons quantum mechanically on equal footing. Previous studies using NEO involved applying mean-field-based approaches, which lacked sufficient electron-proton dynamical correlation, leading to overlocalized nuclear densities. Subsequent efforts focused on the development of explicitly correlated NEO approaches which, although accurate, were too computationally intractable to be practical for the study of PCET systems. In this dissertation, we describe two approaches to develop tractable NEO methods. Firstly, we describe the formulation of a multi-component density functional theory approach within the NEO framework, which involves the derivation of several electron-proton correlation functionals to accurately account for electron

  9. Electronic structure effects of amide group: Vince lactam

    Science.gov (United States)

    Novak, Igor; Kovač, Branka

    2005-03-01

    HeI photoelectron spectrum of 2-azabicyclo[2.2.1]hept-5-en-3-one (Vince lactam) has been measured. The assignment of the spectrum was made by comparison with photoelectron spectra of related compounds and by taking into account the lactam's molecular structure. The analysis of the electronic structure of amide group, in terms of inductive and conjugative effects, is presented on the basis of photoelectron spectroscopic data.

  10. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The hcp structure is very common among the metals and the two atoms per unit cell gives an electronic structure which is more complex than that of the cubic metals. Quite a few .... into 384 sub-prisms. The centroid of each sub-prism is chosen as the g-point. To each g point so chosen, a weighting factor in proportion to the.

  11. A structural investigation of complex I and I+III2 supercomplex from Zea mays at 11-13 angstrom resolution : Assignment of the carbonic anhydrase domain and evidence for structural heterogeneity within complex I

    NARCIS (Netherlands)

    Peters, Katrin; Dudkina, Natalya V.; Jaensch, Lothar; Braun, Hans-Peter; Boekema, Egbert J.; Jänsch, Lothar

    The projection structures of complex I and the I+III2 supercomplex from the C-4 plant Zea mays were determined by electron microscopy and single particle image analysis to a resolution of up to 11 angstrom. Maize complex I has a typical L-shape. Additionally, it has a large hydrophilic, extra-domain

  12. Nature-Inspired Structural Materials for Flexible Electronic Devices.

    Science.gov (United States)

    Liu, Yaqing; He, Ke; Chen, Geng; Leow, Wan Ru; Chen, Xiaodong

    2017-10-25

    Exciting advancements have been made in the field of flexible electronic devices in the last two decades and will certainly lead to a revolution in peoples' lives in the future. However, because of the poor sustainability of the active materials in complex stress environments, new requirements have been adopted for the construction of flexible devices. Thus, hierarchical architectures in natural materials, which have developed various environment-adapted structures and materials through natural selection, can serve as guides to solve the limitations of materials and engineering techniques. This review covers the smart designs of structural materials inspired by natural materials and their utility in the construction of flexible devices. First, we summarize structural materials that accommodate mechanical deformations, which is the fundamental requirement for flexible devices to work properly in complex environments. Second, we discuss the functionalities of flexible devices induced by nature-inspired structural materials, including mechanical sensing, energy harvesting, physically interacting, and so on. Finally, we provide a perspective on newly developed structural materials and their potential applications in future flexible devices, as well as frontier strategies for biomimetic functions. These analyses and summaries are valuable for a systematic understanding of structural materials in electronic devices and will serve as inspirations for smart designs in flexible electronics.

  13. Electronic Structure of GdCuGe Intermetallic Compound

    Science.gov (United States)

    Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

    2018-04-01

    The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

  14. Electronic structures and photophysics of d8-d8 complexes

    Czech Academy of Sciences Publication Activity Database

    Gray, H. B.; Záliš, Stanislav; Vlček, Antonín

    2017-01-01

    Roč. 345, AUG 2017 (2017), s. 297-317 ISSN 0010-8545 R&D Projects: GA MŠk LH13015 Grant - others:COST(XE) CM1405 Institutional support: RVO:61388955 Keywords : excitation * electronic structures * photophysics Subject RIV: CG - Electrochemistry OBOR OECD: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis) Impact factor: 13.324, year: 2016

  15. CLOPW; a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, H.G.; Bekker, Hermie Gerhard

    1997-01-01

    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It

  16. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2014-11-12

    Nov 12, 2014 ... Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation. MICHAEL MANANGHAYA. Department of Chemical Engineering, De La Salle University, 2401 Taft Ave, Manila 1004 Philippines e-mail: mikemananghaya@gmail.com. MS received 31 May ...

  17. Variational cellular model of the molecular and crystal electronic structure

    International Nuclear Information System (INIS)

    Ferreira, L.G.; Leite, J.R.

    1977-12-01

    A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Due to the simplicity of the secular equation, the method is easy to be implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence [pt

  18. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)

    Wintec

    Abstract. Theoretical investigations of electronic structure of quantum dots is of current interest in nano- phase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties.

  19. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    Abstract. First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method. (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized ...

  20. Thermodynamic, kinetic and electronic structure aspects of a charge ...

    Indian Academy of Sciences (India)

    Thermodynamic, kinetic and electronic structure aspects of a charge-transfer active bichromophoric organofullerene. K SENTHIL KUMAR and ARCHITA PATNAIK. ∗. Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036, India e-mail: archita59@yahoo.com. MS received 11 January 2012; ...

  1. First principles calculations of structural, electronic and thermal ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 37; Issue 5. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds. N Boukhris H Meradji S Amara Korba S Drablia S Ghemid F El Haj Hassan. Volume 37 Issue 5 August 2014 pp 1159-1166 ...

  2. Small round structured viruses (SRSVs) and transmission electron ...

    African Journals Online (AJOL)

    Administrator

    immune-electron microscopy (IEM) from patients' feces. They reported this virus particle as the causative agent of winter vomiting outbreaks in Norwalk (Kapikian et al.,. 1972). This is the remarkable landmark study of non- bacterial gastroenteritis viruses, especially for small round structured viruses (SRSVs). After that, many.

  3. Electron paramagnetic resonance parameters and local structure for ...

    Indian Academy of Sciences (India)

    theoretically studied from the superposition model for the ZFSs and the approximation formula for the g factor ... local structure would be helpful to understand the optical and magnetic properties of this material with Gd ... electron paramagnetic resonance (EPR) technique has been applied to these ions in. KY3F10 [12–15].

  4. Electron Heat Flux in Pressure Balance Structures at Ulysses

    Science.gov (United States)

    Yamauchi, Yohei; Suess, Steven T.; Sakurai, Takashi; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    Pressure balance structures (PBSs) are a common feature in the high-latitude solar wind near solar minimum. Rom previous studies, PBSs are believed to be remnants of coronal plumes and be related to network activity such as magnetic reconnection in the photosphere. We investigated the magnetic structures of the PBSs, applying a minimum variance analysis to Ulysses/Magnetometer data. At 2001 AGU Spring meeting, we reported that PBSs have structures like current sheets or plasmoids, and suggested that they are associated with network activity at the base of polar plumes. In this paper, we have analyzed high-energy electron data at Ulysses/SWOOPS to see whether bi-directional electron flow exists and confirm the conclusions more precisely. As a result, although most events show a typical flux directed away from the Sun, we have obtained evidence that some PBSs show bi-directional electron flux and others show an isotropic distribution of electron pitch angles. The evidence shows that plasmoids are flowing away from the Sun, changing their flow direction dynamically in a way not caused by Alfven waves. From this, we have concluded that PBSs are generated due to network activity at the base of polar plumes and their magnetic structures axe current sheets or plasmoids.

  5. Determination of conduction and valence band electronic structure ...

    Indian Academy of Sciences (India)

    insufficient to study in-depth unoccupied states of investigated materials because it overlooks the shallow traps. Keywords. Photo-catalysis; high-resolution RIXS; electronic structure. 1. Introduction. Photocatalysis is an emerging field that offers poten- tial to address some of the energy and waste manage- ment challenges.

  6. The structure of spinach Photosystem I studied by electron microscopy

    NARCIS (Netherlands)

    Boekema, Egbert J.; Wynn, R. Max; Malkin, Richard

    1990-01-01

    The structure of three types of Photosystem I (PS I) complex isolated from spinach chloroplasts was studied by electron microscopy and computer image analysis. Molecular projections (top views and side views) of a native PS I complex (PSI-200), an antenna-depleted PS I complex (PSI-100) and the PS I

  7. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient ...

  8. Electronic structures and photophysics of d8-d8 complexes

    Czech Academy of Sciences Publication Activity Database

    Gray, H. B.; Záliš, Stanislav; Vlček, Antonín

    2017-01-01

    Roč. 345, AUG 2017 (2017), s. 297-317 ISSN 0010-8545 R&D Projects: GA MŠk LH13015 Grant - others:COST(XE) CM1405 Institutional support: RVO:61388955 Keywords : excitation * electronic structures * photophysics Subject RIV: CG - Electrochemistry OBOR OECD: Physical chemistry Impact factor: 13.324, year: 2016

  9. Electronic structure and superconductivity of MgB2

    Indian Academy of Sciences (India)

    Unknown

    Abstract. Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent.

  10. Electronic and structural investigation of buckled antimonene using ...

    Indian Academy of Sciences (India)

    2017-06-20

    Jun 20, 2017 ... Electronic and structural analysis of buckled antimonene has been performed using density functional theory-based a b − i n i t i o approach. Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon dispersion along the high ...

  11. Empirical pseudo-potential studies on electronic structure

    Indian Academy of Sciences (India)

    Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties. We employ the ...

  12. Structural, energetic and electronic properties of intercalated boron

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  13. Electronic structure and superconductivity of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  14. Ground-state electronic structure of actinide monocarbides and mononitrides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.

    2009-01-01

    The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...

  15. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... Abstract. First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X = Si, Ge) have been performed within the density functional theory (DFT) using the full- potential linearized augmented plane wave (FP-LAPW) method. The obtained ...

  16. Electronic Structure of Complex Materials: from First-principles study ...

    Indian Academy of Sciences (India)

    Electronic Structure of Complex Materials: from. First-principles study to Materials Modeling. Tanusri Saha-Dasgupta. Dept. of Materials Science & Advanced Materials. Research Unit. S.N. Bose National Centre for Basic Sciences. Salt Lake, Calcutta, INDIA http://www.bose.res.in/∼tanusri/ . – p.1/25 ...

  17. Electronic and structural investigation of buckled antimonene using ...

    Indian Academy of Sciences (India)

    Md Shahzad Khan

    Published online 20 June 2017. Abstract. Electronic and structural analysis of buckled antimonene has been performed using density functional theory-based ab-initio approach. Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon ...

  18. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2016-08-26

    Aug 26, 2016 ... Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NVZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for ...

  19. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  20. Electronic structure and superconductivity of MgB2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  1. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Abstract. The structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) crys- tallized in hexagonal phase have been investigated using the full potential linearized augmented-plane wave (FP-. LAPW) method based on the density functional theory (DFT), within the generalized gradient ...

  2. The effect of oxygen exposure on pentacene electronic structure

    NARCIS (Netherlands)

    Vollmer, A; Jurchescu, OD; Arfaoui, [No Value; Salzmann, [No Value; Palstra, TTM; Rudolf, P; Niemax, J; Pflaum, J; Rabe, JP; Koch, N; Arfaoui, I.; Salzmann, I.

    We use ultraviolet photoelectron spectroscopy to investigate the effect of oxygen and air exposure on the electronic structure of pentacene single crystals and thin films. it is found that O-2 and water do not react noticeably with pentacene, whereas singlet oxygen/ozone readily oxidize the organic

  3. Electronic structure of Fe- vs. Ru-based dye molecules

    DEFF Research Database (Denmark)

    Johnson, Phillip S.; Cook, Peter L.; Zegkinoglou, Ioannis

    2013-01-01

    In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe- and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold, octah...

  4. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    Structural, electronic and magnetic properties of MnB2 ... University, Rabat, Morocco; Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France; Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco; Hassan II Academy of Science and Technology, Rabat, Morocco ...

  5. NMR Probe for Electrons in Semiconductor Mesoscopic Structures

    Indian Academy of Sciences (India)

    2009-11-14

    Nov 14, 2009 ... NMR Probe for Electrons in. Semiconductor. Mesoscopic Structures. Vikram Tripathi. TIFR, Mumbai. IInd Platinum Jubilee Meeting. Indian Academy of Sciences. Bangalore ... We showed NMR techniques can be very useful in such circumstances. .... Exploit the main physical difference. Low energy (long ...

  6. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can ...

  7. Electronic-Structure-Based Design of Ordered Alloys

    DEFF Research Database (Denmark)

    Bligaard, Thomas; Andersson, M.P.; Jacobsen, Karsten Wedel

    2006-01-01

    We describe some recent advances in the methodology of using electronic structure calculations for materials design. The methods have been developed for the design of ordered metallic alloys and metal alloy catalysts, but the considerations we present are relevant for the atomic-scale computational...... discovery of a promising catalytic metal alloy surface with high reactivity and low cost....

  8. Effect of alloying on the electronic structure and magnetic properties ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 26; Issue 1. Effect of alloying on the electronic structure and magnetic properties of Fe, Co and Ni with Au and Ag. Ashish Bhattacharjee Mesbahuddin Ahmed Abhijit Mookerjee Amal Halder. Volume 26 Issue 1 January 2003 pp 199-205 ...

  9. Single-particle properties of N = 12 to N = 20 silicon isotopes within the dispersive optical model

    Science.gov (United States)

    Bespalova, O. V.; Ermakova, T. A.; Klimochkina, A. A.; Spasskaya, T. I.

    2017-09-01

    Experimental neutron and proton single-particle energies in N = 12 to N = 20 silicon isotopes and data on neutron and proton scattering by nuclei of the isotope 28Si are analyzed on the basis of the dispersive optical model. Good agreement with available experimental data was attained. The occupation probabilities calculated for the single-particle states in question suggest a parallel-type filling of the 1 d and 2 s 1/2 neutron states in the isotopes 26,28,30,32,34Si. The single-particle spectra being considered are indicative of the closure of the Z = 14 proton subshell in the isotopes 30,32,34Si and the N = 20 neutron shell.

  10. Single-particle Analyses of Compositions, Morphology, and Viscosity of Aerosol Particles Collected During GoAmazon2014

    Science.gov (United States)

    Adachi, K.; Gong, Z.; Bateman, A. P.; Martin, S. T.; Cirino, G. G.; Artaxo, P.; Sedlacek, A. J., III; Buseck, P. R.

    2014-12-01

    Single-particle analysis using transmission electron microscopy (TEM) shows composition and morphology of individual aerosol particles collected during the GoAmazon2014 campaign. These TEM results indicate aerosol types and mixing states, both of which are important for evaluating particle optical properties and cloud condensation nuclei activity. The samples were collected at the T3 site, which is located in the Amazon forest with influences from the urban pollution plume from Manaus. Samples were also collected from the T0 site, which is in the middle of the jungle with minimal to no influences of anthropogenic sources. The aerosol particles mainly originated from 1) anthropogenic pollution (e.g., nanosphere soot, sulfate), 2) biogenic emissions (e.g., primary biogenic particles, organic aerosols), and 3) long-range transport (e.g., sea salts). We found that the biogenic organic aerosol particles contain homogeneously distributed potassium. Particle viscosity is important for evaluating gas-particle interactions and atmospheric chemistry for the particles. Viscosity can be estimated from the rebounding behavior at controlled relative humidities, i.e., highly viscous particles display less rebound on a plate than low-viscosity particles. We collected 1) aerosol particles from a plate (non-rebounded), 2) those that had rebounded from the plate and were then captured onto an adjacent sampling plate, and 3) particles from ambient air using a separate impactor sampler. Preliminary results show that more than 90% of non-rebounded particles consisted of nanosphere soot with or without coatings. The coatings mostly consisted of organic matter. Although rebounded particles also contain nanosphere soot (number fraction 64-69%), they were mostly internally mixed with sulfate, organic matter, or their mixtures. TEM tilted images suggested that the rebounded particles were less deformed on the substrate, whereas the non-rebounded particles were more deformed, which could

  11. Quantitative characterization of TiO2 nanoparticle release from textiles by conventional and single particle ICP-MS

    Science.gov (United States)

    Mackevica, Aiga; Olsson, Mikael Emil; Hansen, Steffen Foss

    2018-01-01

    TiO2 is ubiquitously present in a wide range of everyday items, both as an intentionally incorporated additive and naturally occurring constituent. It can be found in a wide range of consumer products, including personal care products, food contact materials, and textiles. Normal use of these products may lead to consumer and/or environmental exposure to TiO2, possibly in form of nanoparticles. The aim of this study is to perform a leaching test and apply state-of-the-art methods to investigate nano-TiO2 and total Ti release from five types of commercially available conventional textiles: table placemats, wet wipes, microfiber cloths, and two types of baby bodysuits, with Ti contents ranging from 2.63 to 1448 μg/g. Released particle analysis was performed using conventional and single particle inductively coupled plasma mass spectrometry (ICP-MS and spICP-MS), in conjunction with transmission electron microscopy (TEM), to measure total and particulate TiO2 release by mass and particle number, as well as size distribution. Less than 1% of the initial Ti content was released over 24 h of leaching, with the highest releases reaching 3.13 μg/g. The fraction of nano-TiO2 released varied among fabric types and represented 0-80% of total TiO2 release. Particle mode sizes were 50-75 nm, and TEM imaging revealed particles in sizes of 80-200 nm. This study highlights the importance of using a multi-method approach to obtain quantitative release data that is able to provide an indication regarding particle number, size distribution, and mass concentration, all of which can help in understanding the fate and exposure of nanoparticles.

  12. Theoretical study of electron transport throughout some molecular structures

    Science.gov (United States)

    Abbas, Mohammed A. A.; Hanoon, Falah H.; Al-Badry, Lafy F.

    2017-11-01

    The present work is a theoretical study of the electronic properties of some molecular structures. The system that takes into account in the study is left lead-donor-molecule-acceptor-right lead. The molecule, such as (phenyl, biphenyl, triphenyl, naphthalene, anthracene, and phenanthrene), is threaded by magnetic flux. This work contains two parts. First is computing density of states of the molecular structures as a closed system by density functional theory (DFT). Second is calculating the transmission probability and electric current of such molecular structures as an open system by steady-state theoretical model. Furthermore, the most important effects, taking into consideration are quantum interference, magnetic flux, and interface structure. Our results show that the connection of the molecule to the two leads, the number of rings, the magnetic flux, and the geometrical structure of the molecule play an important role in determining the energy gap of molecular structures.

  13. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  14. Phase-coexistence simulations of fluid mixtures by the Markov Chain Monte Carlo method using single-particle models

    KAUST Repository

    Li, Jun

    2013-09-01

    We present a single-particle Lennard-Jones (L-J) model for CO2 and N2. Simplified L-J models for other small polyatomic molecules can be obtained following the methodology described herein. The phase-coexistence diagrams of single-component systems computed using the proposed single-particle models for CO2 and N2 agree well with experimental data over a wide range of temperatures. These diagrams are computed using the Markov Chain Monte Carlo method based on the Gibbs-NVT ensemble. This good agreement validates the proposed simplified models. That is, with properly selected parameters, the single-particle models have similar accuracy in predicting gas-phase properties as more complex, state-of-the-art molecular models. To further test these single-particle models, three binary mixtures of CH4, CO2 and N2 are studied using a Gibbs-NPT ensemble. These results are compared against experimental data over a wide range of pressures. The single-particle model has similar accuracy in the gas phase as traditional models although its deviation in the liquid phase is greater. Since the single-particle model reduces the particle number and avoids the time-consuming Ewald summation used to evaluate Coulomb interactions, the proposed model improves the computational efficiency significantly, particularly in the case of high liquid density where the acceptance rate of the particle-swap trial move increases. We compare, at constant temperature and pressure, the Gibbs-NPT and Gibbs-NVT ensembles to analyze their performance differences and results consistency. As theoretically predicted, the agreement between the simulations implies that Gibbs-NVT can be used to validate Gibbs-NPT predictions when experimental data is not available. © 2013 Elsevier Inc.

  15. Electronic structures of azafullerene C48N12

    International Nuclear Information System (INIS)

    Brena, Barbara; Luo Yi

    2003-01-01

    Two recently proposed low-energy azafullerene C 48 N 12 isomers have been theoretically characterized using x-ray spectroscopies. The x-ray photoelectron spectroscopy, the near-edge absorption fine structure, the x-ray emission spectroscopy, and the ultraviolet photoelectron spectroscopy for both isomers have been predicted at the gradient-corrected density functional theory level. These spectroscopies together give a comprehensive insight of the electronic structure on the core, valence, and unoccupied orbitals. They have also provided a convincing way for identifying the isomer structures

  16. Characterization of electronic structure of periodically strained graphene

    Energy Technology Data Exchange (ETDEWEB)

    Aslani, Marjan; Garner, C. Michael, E-mail: mcgarner@stanford.edu; Nishi, Yoshio [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Kumar, Suhas [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Hewlett-Packard Laboratories, 1501 Page Mill Road, Palo Alto, California 94304 (United States); Nordlund, Dennis [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Pianetta, Piero [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States)

    2015-11-02

    We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial strains in graphene in the range of 0.4% to 0.7%. Its band structure was characterized using photoemission from valance bands, shifts in the secondary electron emission, and x-ray absorption from the carbon 1s levels to the unoccupied graphene conduction bands. It was observed that relative to unstrained graphene, strained graphene had a higher work function and higher density of states in the valence and conduction bands. We measured the conductivity of the strained and unstrained graphene in response to a gate voltage and correlated the changes in their behavior to the changes in the electronic structure. From these sets of data, we propose a simple band diagram representing graphene with periodic biaxial strain.

  17. Electronic structure of graphene on Ni surfaces with different orientation

    International Nuclear Information System (INIS)

    Pudikov, D.A.; Zhizhin, E.V.; Rybkin, A.G.; Rybkina, A.A.; Zhukov, Y.M.; Vilkov, O. Yu.; Shikin, A.M.

    2016-01-01

    An experimental study of the graphene, synthesized by propylene cracking on Ni surfaces with different orientation: (100) and (111), using angle-resolved photoemission, has been performed. It has been shown that graphene on Ni(111) had a perfect lateral structure due to consistency of their lattices, whereas graphene/Ni(100) consisted of a lot of domains. For both systems electronic structure was quite similar and demonstrated a strong bonding of graphene to the underlying Ni surface. After Au intercalation the electronic structure of graphene in both systems was shifted to the Fermi level and became linear in the vicinity of the K point of the Brillouin zone. - Highlights: • Graphene on Ni(111) is well-ordered, whereas on Ni(100) – multi-domain. • Graphene on Ni(111) and Ni(100) is strongly bonded with substrate. • Intercalation of Au atoms restores the linearity in dispersion and makes graphene quasi-free on both Ni(100) and Ni(111).

  18. Detection and characterisation of aluminium-containing nanoparticles in Chinese noodles by single particle ICP-MS

    DEFF Research Database (Denmark)

    Löschner, Katrin; Correia, Manuel; López Chaves, Carlos

    2018-01-01

    This study investigated Chinese noodles for the presence of aluminium-containing nanoparticles by using inductively coupled plasma mass spectrometry in single particle mode (spICP-MS) after enzymatic digestion by α-amylase. The aluminium concentrations in the noodle samples, determined by convent......This study investigated Chinese noodles for the presence of aluminium-containing nanoparticles by using inductively coupled plasma mass spectrometry in single particle mode (spICP-MS) after enzymatic digestion by α-amylase. The aluminium concentrations in the noodle samples, determined......-containing particles in food by spICP-MS....

  19. Characterization of strained semiconductor structures using transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Oezdoel, Vasfi Burak

    2011-08-15

    Today's state-of-the-art semiconductor electronic devices utilize the charge transport within very small volumes of the active device regions. The structural, chemical and optical material properties in these small dimensions can critically affect the performance of these devices. The present thesis is focused on the nanometer scale characterization of the strain state in semiconductor structures using transmission electron microscopy (TEM). Although high-resolution TEM has shown to provide the required accuracy at the nanometer scale, optimization of imaging conditions is necessary for accurate strain measurements. An alternative HRTEM method based on strain mapping on complex-valued exit face wave functions is developed to reduce the artifacts arising from objective lens aberrations. However, a much larger field of view is crucial for mapping strain in the active regions of complex structures like latest generation metal-oxide-semiconductor field-effect transistors (MOSFETs). To overcome this, a complementary approach based on electron holography is proposed. The technique relies on the reconstruction of the phase shifts in the diffracted electron beams from a focal series of dark-field images using recently developed exit-face wave function reconstruction algorithm. Combining high spatial resolution, better than 1 nm, with a field of view of about 1 {mu}m in each dimension, simultaneous strain measurements on the array of MOSFETs are possible. Owing to the much lower electron doses used in holography experiments when compared to conventional quantitative methods, the proposed approach allows to map compositional distribution in electron beam sensitive materials such as InGaN heterostructures without alteration of the original morphology and chemical composition. Moreover, dark-field holography experiments can be performed on thicker specimens than the ones required for high-resolution TEM, which in turn reduces the thin foil relaxation. (orig.)

  20. Electronic structures of Ascaris trypsin inhibitor in solution

    Science.gov (United States)

    Zheng, Haoping

    2003-11-01

    The electronic structures of Ascaris trypsin inhibitor in solution are obtained by the first-principles, all-electron, ab initio calculation using the self-consistent cluster-embedding (SCCE) method. The inhibitor, made up of 62 amino acid residues with 912 atoms, has two three-dimensional solution structures: 1ata and 1atb. The calculated ground-state energy of structure 1atb is lower than that of structure 1ata by 6.12 eV. The active sites are determined and explained: only structure 1atb has a N terminal at residue ARG+31. This shows that the structure 1atb is the stable and active form of the inhibitor, which is in agreement with the experimental results. The calculation reveals that some parts of the inhibitor can be easily changed while the inhibitor’s biological activity may be kept. This kind of information may be helpful in fighting viruses such as AIDS, SARS, and flu, since these viruses have higher variability. The calculation offers an independent theoretical estimate of the precision of structure determination.