Effect of iron oxide loading on magnetoferritin structure in solution as revealed by SAXS and SANS.

Science.gov (United States)

Melníková, L; Petrenko, V I; Avdeev, M V; Garamus, V M; Almásy, L; Ivankov, O I; Bulavin, L A; Mitróová, Z; Kopčanský, P

2014-11-01

Synthetic biological macromolecule of magnetoferritin containing an iron oxide core inside a protein shell (apoferritin) is prepared with different content of iron. Its structure in aqueous solution is analysed by small-angle synchrotron X-ray (SAXS) and neutron (SANS) scattering. The loading factor (LF) defined as the average number of iron atoms per protein is varied up to LF=800. With an increase of the LF, the scattering curves exhibit a relative increase in the total scattered intensity, a partial smearing and a shift of the match point in the SANS contrast variation data. The analysis shows an increase in the polydispersity of the proteins and a corresponding effective increase in the relative content of magnetic material against the protein moiety of the shell with the LF growth. At LFs above ∼150, the apoferritin shell undergoes structural changes, which is strongly indicative of the fact that the shell stability is affected by iron oxide presence. Copyright © 2014 Elsevier B.V. All rights reserved.

Solution small-angle x-ray scattering as a screening and predictive tool in the fabrication of asymmetric block copolymer membranes

KAUST Repository

Dorin, Rachel Mika; Marques, Debora S.; Sai, Hiroaki; Vainio, Ulla; Phillip, William A.; Peinemann, Klaus; Nunes, Suzana Pereira; Wiesner, Ulrich B.

2012-01-01

Small-angle X-ray scattering (SAXS) analysis of the diblock copolymer poly(styrene-b-(4-vinyl)pyridine) in a ternary solvent system of 1,4-dioxane, tetrahydrofuran, and N,N-dimethylformamide, and the triblock terpolymer poly(isoprene-b-styrene-b-(4-vinyl)-pyridine) in a binary solvent system of 1,4-dioxane and tetrahydrofuran, reveals a concentration-dependent onset of ordered structure formation. Asymmetric membranes fabricated from casting solutions with polymer concentrations at or slightly below this ordering concentration possess selective layers with the desired nanostructure. In addition to rapidly screening possible polymer solution concentrations, solution SAXS analysis also predicts hexagonal and square pore lattices of the final membrane surface structure. These results suggest solution SAXS as a powerful tool for screening casting solution concentrations and predicting surface structure in the fabrication of asymmetric ultrafiltration membranes from self-assembled block copolymers. (Figure presented) © 2012 American Chemical Society.

Solution small-angle x-ray scattering as a screening and predictive tool in the fabrication of asymmetric block copolymer membranes

KAUST Repository

Dorin, Rachel Mika

2012-05-15

Small-angle X-ray scattering (SAXS) analysis of the diblock copolymer poly(styrene-b-(4-vinyl)pyridine) in a ternary solvent system of 1,4-dioxane, tetrahydrofuran, and N,N-dimethylformamide, and the triblock terpolymer poly(isoprene-b-styrene-b-(4-vinyl)-pyridine) in a binary solvent system of 1,4-dioxane and tetrahydrofuran, reveals a concentration-dependent onset of ordered structure formation. Asymmetric membranes fabricated from casting solutions with polymer concentrations at or slightly below this ordering concentration possess selective layers with the desired nanostructure. In addition to rapidly screening possible polymer solution concentrations, solution SAXS analysis also predicts hexagonal and square pore lattices of the final membrane surface structure. These results suggest solution SAXS as a powerful tool for screening casting solution concentrations and predicting surface structure in the fabrication of asymmetric ultrafiltration membranes from self-assembled block copolymers. (Figure presented) © 2012 American Chemical Society.

Fibrinogen species as resolved by HPLC-SAXS data processing within the UltraScan Solution Modeler (US-SOMO) enhanced SAS module.

Science.gov (United States)

Brookes, Emre; Pérez, Javier; Cardinali, Barbara; Profumo, Aldo; Vachette, Patrice; Rocco, Mattia

2013-12-01

Fibrinogen is a large heterogeneous aggregation/degradation-prone protein playing a central role in blood coagulation and associated pathologies, whose structure is not completely resolved. When a high-molecular-weight fraction was analyzed by size-exclusion high-performance liquid chromatography/small-angle X-ray scattering (HPLC-SAXS), several composite peaks were apparent and because of the stickiness of fibrinogen the analysis was complicated by severe capillary fouling. Novel SAS analysis tools developed as a part of the UltraScan Solution Modeler ( US-SOMO ; http://somo.uthscsa.edu/), an open-source suite of utilities with advanced graphical user interfaces whose initial goal was the hydrodynamic modeling of biomacromolecules, were implemented and applied to this problem. They include the correction of baseline drift due to the accumulation of material on the SAXS capillary walls, and the Gaussian decomposition of non-baseline-resolved HPLC-SAXS elution peaks. It was thus possible to resolve at least two species co-eluting under the fibrinogen main monomer peak, probably resulting from in-column degradation, and two others under an oligomers peak. The overall and cross-sectional radii of gyration, molecular mass and mass/length ratio of all species were determined using the manual or semi-automated procedures available within the US-SOMO SAS module. Differences between monomeric species and linear and sideways oligomers were thus identified and rationalized. This new US-SOMO version additionally contains several computational and graphical tools, implementing functionalities such as the mapping of residues contributing to particular regions of P ( r ), and an advanced module for the comparison of primary I ( q ) versus q data with model curves computed from atomic level structures or bead models. It should be of great help in multi-resolution studies involving hydrodynamics, solution scattering and crystallographic/NMR data.

New beamline dedicated to solution scattering from biological macromolecules at the ESRF

International Nuclear Information System (INIS)

Pernot, P; Theveneau, P; Giraud, T; Fernandes, R Nogueira; Nurizzo, D; Spruce, D; Surr, J; McSweeney, S; Round, A; Felisaz, F; Foedinger, L; Gobbo, A; Huet, J; Villard, C; Cipriani, F

2010-01-01

The new bio-SAXS beamline (ID14-3 at the ESRF, Grenoble, France) is dedicated exclusively to small-angle scattering experiments of biological macromolecules in solution and has been in user operation since November 2008. Originally a protein crystallography beamline, ID14-3 was refurbished, still as a part of the ESRF Structural Biology group, with the main aim to provide a facility with 'quick and easy' access to satisfy rapidly growing demands from crystallographers, biochemists and structural biologists. The beamline allows manual and automatic sample loading/unloading, data collection, processing (conversion of a 2D image to a normalized 1D X-ray scattering profile) and analysis. The users obtain on-line standard data concerning the size (radius of gyration, maximum dimension and volume) and molecular weight of samples which allow on-the fly ab-inito shape reconstruction in order to provide feedback enabling the data collection strategies to be optimized. Automation of sample loading is incorporated on the beamline using a device constructed in collaboration between the EMBL (Grenoble and Hamburg outstations) and the ESRF. Semi/automated data analysis is implemented following the model of the SAXS facility at X33, EMBL Hamburg. This paper describes the bio-SAXS beamline and set-up characteristics together with the examples of user data obtained.

Structure and optical function of amorphous photonic nanostructures from avian feather barbs: a comparative small angle X-ray scattering (SAXS) analysis of 230 bird species.

Science.gov (United States)

Saranathan, Vinodkumar; Forster, Jason D; Noh, Heeso; Liew, Seng-Fatt; Mochrie, Simon G J; Cao, Hui; Dufresne, Eric R; Prum, Richard O

2012-10-07

Non-iridescent structural colours of feathers are a diverse and an important part of the phenotype of many birds. These colours are generally produced by three-dimensional, amorphous (or quasi-ordered) spongy β-keratin and air nanostructures found in the medullary cells of feather barbs. Two main classes of three-dimensional barb nanostructures are known, characterized by a tortuous network of air channels or a close packing of spheroidal air cavities. Using synchrotron small angle X-ray scattering (SAXS) and optical spectrophotometry, we characterized the nanostructure and optical function of 297 distinctly coloured feathers from 230 species belonging to 163 genera in 51 avian families. The SAXS data provided quantitative diagnoses of the channel- and sphere-type nanostructures, and confirmed the presence of a predominant, isotropic length scale of variation in refractive index that produces strong reinforcement of a narrow band of scattered wavelengths. The SAXS structural data identified a new class of rudimentary or weakly nanostructured feathers responsible for slate-grey, and blue-grey structural colours. SAXS structural data provided good predictions of the single-scattering peak of the optical reflectance of the feathers. The SAXS structural measurements of channel- and sphere-type nanostructures are also similar to experimental scattering data from synthetic soft matter systems that self-assemble by phase separation. These results further support the hypothesis that colour-producing protein and air nanostructures in feather barbs are probably self-assembled by arrested phase separation of polymerizing β-keratin from the cytoplasm of medullary cells. Such avian amorphous photonic nanostructures with isotropic optical properties may provide biomimetic inspiration for photonic technology.

Development of a SAXS equipment for the nanomaterials characterization

Energy Technology Data Exchange (ETDEWEB)

Costa, Rauni Coelho; Campos, Jose Brant de; Amaral, Jorge Luis Machado, E-mail: rauni.coelho@gmail.com [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil); Lima Junior, Herman Pessoa; Cardoso, Rodrigo Felix [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)

2016-07-01

Full text: The increase use of nanomaterials requires the creation of techniques and the associated equipment to allow the property evaluation at the nanometer scale. SAXS (Small Angle X-Ray Scattering), technique allows the analysis of nanomaterials and the determination of various parameters such as particle size, density and morphology of nanoparticles [1,2]. The SAXS equipment is a powerful tool in development and research at the nanoscale in order to improve understanding of the different properties of these materials and its comparison with the microscopic properties. But due to its costs, such equipment are extremely scarce in developing countries, because they are marketed with high values. This work aims at the development of collimating optics of a SAXS equipment, based on the geometry of a goniometer in a diffractometer Seifert HZG 4. The xray scattered signal reception is performed using bidimensional X-ray detector developed and manufactured at Laboratorio de Sistemas de Deteccao of Centro Brasileiro de Pesquisas Fisicas, RJ, Brazil (LSD/CBPF). In the present work, it will be presented the X-ray collimation system design and the first results of SAXS operation. Those results show the geometric characteristics of the X-ray beam in the SAXS equipment, received in the bidimensional detector, after traveling the entire optical path. [1] O. Glatter and O. Kratky (edts.), Small-Angle X-ray Scattering (Academic, London, 1982). [2] Heimo Schnablegger and Yashveer Singh. The SAXS Guide. Getting acquainted with the principles. 3.edition. (author)

Study of particles in solution by small angle x-ray scattering

International Nuclear Information System (INIS)

Itri, R.

1986-01-01

The implantation of SAXS technique is presented, and mycellas in solution of the dodecyl sodium sulfate SLS/water system are studied. A synthesis of SAXS theory to study parameters such as, volume, radii of gyration and specific surface and distribution function of the distance of homogenous and inhomogeneous particles is also presented. The technique was implanted by the study of a vitreous coal sample with voids in amorphous matrix. Computer programs were used for data treatment. It was concluded that the void configuration must be an oblate ellipsoid with rippled external surface and radii of gyration of ∼20A . The study of mycellas in solution of the SLL/H 2 O binary system showed spherical mycellas with paraffinic radii of 16A and total radii of 25.5 A. Interaction effects start to appear in 15% SLS concentrations. The change in the scattering curve occurs due to the interactions between mycellas. The isotropic-nematic transition in the ternary system by decanol addition was also investigated. (M.C.K.) [pt

Pepsi-SAXS: an adaptive method for rapid and accurate computation of small-angle X-ray scattering profiles.

Science.gov (United States)

Grudinin, Sergei; Garkavenko, Maria; Kazennov, Andrei

2017-05-01

A new method called Pepsi-SAXS is presented that calculates small-angle X-ray scattering profiles from atomistic models. The method is based on the multipole expansion scheme and is significantly faster compared with other tested methods. In particular, using the Nyquist-Shannon-Kotelnikov sampling theorem, the multipole expansion order is adapted to the size of the model and the resolution of the experimental data. It is argued that by using the adaptive expansion order, this method has the same quadratic dependence on the number of atoms in the model as the Debye-based approach, but with a much smaller prefactor in the computational complexity. The method has been systematically validated on a large set of over 50 models collected from the BioIsis and SASBDB databases. Using a laptop, it was demonstrated that Pepsi-SAXS is about seven, 29 and 36 times faster compared with CRYSOL, FoXS and the three-dimensional Zernike method in SAStbx, respectively, when tested on data from the BioIsis database, and is about five, 21 and 25 times faster compared with CRYSOL, FoXS and SAStbx, respectively, when tested on data from SASBDB. On average, Pepsi-SAXS demonstrates comparable accuracy in terms of χ 2 to CRYSOL and FoXS when tested on BioIsis and SASBDB profiles. Together with a small allowed variation of adjustable parameters, this demonstrates the effectiveness of the method. Pepsi-SAXS is available at http://team.inria.fr/nano-d/software/pepsi-saxs.

Time-Resolved WAXD and SAXS Investigations on Butyl Branched Alkane at Elevated Pressures

NARCIS (Netherlands)

Rastogi, A.; Hobbs, J.K.; Rastogi, S.

2002-01-01

The crystallization behavior and the morphological aspect of the butyl branched alkane C96H193CH(C4H9)C94H189 have been investigated using time-resolved wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS) at atmospheric and elevated pressures. The solution crystallized sample

SAXS and TEM Investigation of Bentonite Structure

International Nuclear Information System (INIS)

Matusewicz, Michal; Liljestroem, Ville; Muurinen, Arto; Serimaa, Ritva

2013-01-01

A preliminary investigation of bentonite structure using Small-Angle X-ray Scattering (SAXS) and Transmission Electron Microscopy (TEM) is presented. Three types of clay were used: unchanged MX-80 bentonite and purified clays with sodium or calcium ions. Quantitative information in nano-scale - basal spacing, mean crystallite size - was obtained from SAXS, which was complemented by TEM to give qualitative information from micron to nanometre scale. SAXS seems to be a more reliable source of quantitative data than TEM. SAXS gives the averaged information about basal spacing. TEM in this study gives more qualitative information, but in a greater resolution range. The presented work is a starting point to combine more methods to obtain a better idea of bentonite structure. (authors)

Ambiguities and completeness of SAS data analysis: investigations of apoferritin by SAXS/SANS EID and SEC-SAXS methods

Science.gov (United States)

Zabelskii, D. V.; Vlasov, A. V.; Ryzhykau, Yu L.; Murugova, T. N.; Brennich, M.; Soloviov, D. V.; Ivankov, O. I.; Borshchevskiy, V. I.; Mishin, A. V.; Rogachev, A. V.; Round, A.; Dencher, N. A.; Büldt, G.; Gordeliy, V. I.; Kuklin, A. I.

2018-03-01

The method of small angle scattering (SAS) is widely used in the field of biophysical research of proteins in aqueous solutions. Obtaining low-resolution structure of proteins is still a highly valuable method despite the advances in high-resolution methods such as X-ray diffraction, cryo-EM etc. SAS offers the unique possibility to obtain structural information under conditions close to those of functional assays, i.e. in solution, without different additives, in the mg/mL concentration range. SAS method has a long history, but there are still many uncertainties related to data treatment. We compared 1D SAS profiles of apoferritin obtained by X-ray diffraction (XRD) and SAS methods. It is shown that SAS curves for X-ray diffraction crystallographic structure of apoferritin differ more significantly than it might be expected due to the resolution of the SAS instrument. Extrapolation to infinite dilution (EID) method does not sufficiently exclude dimerization and oligomerization effects and therefore could not guarantee total absence of dimers account in the final SAS curve. In this study, we show that EID SAXS, EID SANS and SEC-SAXS methods give complementary results and when they are used all together, it allows obtaining the most accurate results and high confidence from SAS data analysis of proteins.

Additivity, redundancy, and complementarity between structural information from NMR and SAXS data

International Nuclear Information System (INIS)

Kojima, Masaki; Nonaka, Takamasa; Morimoto, Yasumasa; Nakagawa, Takashi; Yanagi, Shigeru; Kihara, Hiroshi

2009-01-01

At present protein structure in solution is determined by restrained molecular dynamics with distance restraints mainly derived from NMR. Although the small-angle X-ray scattering (SAXS) method also confers the structural information, its content is too small to determine the structure by itself. We previously developed a new algorithm that refines the protein structure by restrained molecular dynamics with SAXS constrains. In the present study we performed the protein structure calculation by restrained molecular dynamics with both NMR and SAXS constraints, in order to elucidate the essential structural information that defines the protein architecture. We used RNase T1 as a model protein, which has already been determined by NMR alone. At first we added SAXS constraints (h -1 ) into the original NMR-derived restraints for the calculation. The quality of the structure ensemble was significantly increased. Next we removed the original NMR restraints randomly in order to estimate the redundancy among the NMR-derived information. The essential topology of the resultant structures was hardly changed until the restraints were reduced below the half. Then we added the SAXS constraints into the remaining NMR restraints to expect they could complement the lost structural information. However, the structure was not recovered properly. By removing various types of structural information exclusively from the original NMR data set, we investigated whether the SAXS constraints could complement some kinds of structural information. The results showed that the SAXS could complement the tertiary structure to some extent while it could not secondary structure. (author)

Complex fluids under microflow probed by SAXS: rapid microfabrication and analysis

International Nuclear Information System (INIS)

Martin, Hazel P; Luckham, Paul F; Cabral, Joao T; Brooks, Nicholas J; Seddon, John M; Terrill, Nick J; Kowalski, Adam J

2010-01-01

We report a combined microfluidic and online synchrotron small-angle X-ray scattering (SAXS) study of complex surfactant mixtures under flow. We investigate the influence of a series of flow constrictions, generating well-defined, periodic extensional flow fields, on the microstructure of two model surfactant mixtures containing SDS and CTAC. Specifically, the lamella spacing, orientation and structural order are reported and correlated with the imposed flow field: geometry, flow velocity and residence time. The design, fabrication and operation of a microfluidic system using rapid prototyping is described in detail. We show that polydimethyl siloxane (PDMS), ubiquitous in microfabrication, provides a suitable matrix for SAXS microdevices provided that: (i) PDMS thickness are kept to a minimum while retaining structural integrity (∼1000μm) and (ii) scattering from the structure of interest is sufficiently decoupled from the amorphous background scattering. The combination SAXS-microfluidics provides unprecedented opportunities to elucidate the non-equilibrium structure formation and relaxation of complex fluids, demonstrated here for concentrated surfactant mixtures.

Complex fluids under microflow probed by SAXS: rapid microfabrication and analysis

Energy Technology Data Exchange (ETDEWEB)

Martin, Hazel P; Luckham, Paul F; Cabral, Joao T [Department of Chemical Engineering, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Brooks, Nicholas J; Seddon, John M [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Terrill, Nick J [Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Chilton, Didcot, Oxfordshire, OX11 0DE (United Kingdom); Kowalski, Adam J, E-mail: j.cabral@imperial.ac.u [Unilever Research and Development, Port Sunlight Laboratory, Bebington, Wirral, CH63 3JW (United Kingdom)

2010-10-01

We report a combined microfluidic and online synchrotron small-angle X-ray scattering (SAXS) study of complex surfactant mixtures under flow. We investigate the influence of a series of flow constrictions, generating well-defined, periodic extensional flow fields, on the microstructure of two model surfactant mixtures containing SDS and CTAC. Specifically, the lamella spacing, orientation and structural order are reported and correlated with the imposed flow field: geometry, flow velocity and residence time. The design, fabrication and operation of a microfluidic system using rapid prototyping is described in detail. We show that polydimethyl siloxane (PDMS), ubiquitous in microfabrication, provides a suitable matrix for SAXS microdevices provided that: (i) PDMS thickness are kept to a minimum while retaining structural integrity ({approx}1000{mu}m) and (ii) scattering from the structure of interest is sufficiently decoupled from the amorphous background scattering. The combination SAXS-microfluidics provides unprecedented opportunities to elucidate the non-equilibrium structure formation and relaxation of complex fluids, demonstrated here for concentrated surfactant mixtures.

Analysis of the aggregation structure from amphiphilic block copolymers in solutions by small-angle x-ray scattering

CERN Document Server

Rong Li Xia; Wang Jun; Wei Liu He; Li Fu Mian; Li Zi Chen

2002-01-01

The aggregation structure of polystyrene-p vinyl benzoic amphiphilic block copolymers which were prepared in different conditions was investigated by synchrotron radiation small-angle x-ray scattering (SAXS). The micelle was self-assembled in selective solvents of the block copolymers. Authors' results demonstrate that the structure of the micelle depends on the factors, such as the composition of the copolymers, the nature of the solvent and the concentration of the solution

Integrative structural modeling with small angle X-ray scattering profiles

Directory of Open Access Journals (Sweden)

Schneidman-Duhovny Dina

2012-07-01

Full Text Available Abstract Recent technological advances enabled high-throughput collection of Small Angle X-ray Scattering (SAXS profiles of biological macromolecules. Thus, computational methods for integrating SAXS profiles into structural modeling are needed more than ever. Here, we review specifically the use of SAXS profiles for the structural modeling of proteins, nucleic acids, and their complexes. First, the approaches for computing theoretical SAXS profiles from structures are presented. Second, computational methods for predicting protein structures, dynamics of proteins in solution, and assembly structures are covered. Third, we discuss the use of SAXS profiles in integrative structure modeling approaches that depend simultaneously on several data types.

Six-dimensional real and reciprocal space small-angle X-ray scattering tomography.

Science.gov (United States)

Schaff, Florian; Bech, Martin; Zaslansky, Paul; Jud, Christoph; Liebi, Marianne; Guizar-Sicairos, Manuel; Pfeiffer, Franz

2015-11-19

When used in combination with raster scanning, small-angle X-ray scattering (SAXS) has proven to be a valuable imaging technique of the nanoscale, for example of bone, teeth and brain matter. Although two-dimensional projection imaging has been used to characterize various materials successfully, its three-dimensional extension, SAXS computed tomography, poses substantial challenges, which have yet to be overcome. Previous work using SAXS computed tomography was unable to preserve oriented SAXS signals during reconstruction. Here we present a solution to this problem and obtain a complete SAXS computed tomography, which preserves oriented scattering information. By introducing virtual tomography axes, we take advantage of the two-dimensional SAXS information recorded on an area detector and use it to reconstruct the full three-dimensional scattering distribution in reciprocal space for each voxel of the three-dimensional object in real space. The presented method could be of interest for a combined six-dimensional real and reciprocal space characterization of mesoscopic materials with hierarchically structured features with length scales ranging from a few nanometres to a few millimetres--for example, biomaterials such as bone or teeth, or functional materials such as fuel-cell or battery components.

Structure factor of dimyristoylphosphatidylcholine unilamellar vesicles: small-angle x-ray scattering study

International Nuclear Information System (INIS)

Kiselev, M.A.; Aksenov, V.L.; Lombardo, D.; Kisselev, A.M.; Lesieur, P.

2003-01-01

Small-angle X-ray scattering (SAXS) experiments have been performed on dimyristoylphosphatidylcholine (DMPC) unilamellar vesicles in 40% aqueous sucrose solution. Model of separated form factors was applied for the evaluation of SAXS curves from large unilamellar vesicles. For the first time vesicle structure factor, polydispersity, average radius and membrane thickness were calculated simultaneously from the SAXS curves at T=30 deg C for DMPC concentrations in the range from 15 to 75 mM (1-5% w/w). Structure factor correction to the scattering curve was shown to be negligibly small for the lipid concentration of 15 mM (1% w/w). It was proved to be necessary to introduce structure factor correction to the scattering curves for lipid concentrations ≥ 30 mM (2% w/w)

Structure Factor of Dimyristoylphosphatidylcholine Unilamellar Vesicles Small-Angle X-Ray Scattering Study

CERN Document Server

Kiselev, M A; Kisselev, A M; Lesieur, P; Aksenov, V L

2003-01-01

Small-angle X-ray scattering (SAXS) experiments have been performed on dimyristoylphosphatidylcholine (DMPC) unilamellar vesicles in 40 % aqueous sucrose solution. Model of separated form factors was applied for the evaluation of SAXS curves from large unilamellar vesicles. For the first time vesicle structure factor, polydispersity, average radius and membrane thickness were calculated simultaneously from the SAXS curves at T=306{\\circ}C for DMPC concentrations in the range from 15 to 75 mM (1-5 % w/w). Structure factor correction to the scattering curve was shown to be negligibly small for the lipid concentration of 15 mM (1 % w/w). It was proved to be necessary to introduce structure factor correction to the scattering curves for lipid concentrations {\\ge}30 mM (2 % w/w).

Pepsi-SAXS : an adaptive method for rapid and accurate computation of small-angle X-ray scattering profiles

OpenAIRE

Grudinin , Sergei; Garkavenko , Maria; Kazennov , Andrei

2017-01-01

International audience; A new method called Pepsi-SAXS is presented that calculates small-angle X-ray scattering profiles from atomistic models. The method is based on the multipole expansion scheme and is significantly faster compared with other tested methods. In particular, using the Nyquist–Shannon–Kotelnikov sampling theorem, the multipole expansion order is adapted to the size of the model and the resolution of the experimental data. It is argued that by using the adaptive expansion ord...

Solution structure of tRNA{sup Val} from refinement of homology model against residual dipolar coupling and SAXS data

Energy Technology Data Exchange (ETDEWEB)

Grishaev, Alexander, E-mail: AlexanderG@intra.niddk.nih.gov; Ying, Jinfa [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Canny, Marella D.; Pardi, Arthur [University of Colorado, Boulder, Department of Chemistry and Biochemistry, 215 UCB (United States)], E-mail: Arthur.Pardi@Colorado.edu; Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: bax@nih.gov

2008-10-15

A procedure is presented for refinement of a homology model of E. coli tRNA{sup Val}, originally based on the X-ray structure of yeast tRNA{sup Phe}, using experimental residual dipolar coupling (RDC) and small angle X-ray scattering (SAXS) data. A spherical sampling algorithm is described for refinement against SAXS data that does not require a globbic approximation, which is particularly important for nucleic acids where such approximations are less appropriate. Substantially higher speed of the algorithm also makes its application favorable for proteins. In addition to the SAXS data, the structure refinement employed a sparse set of NMR data consisting of 24 imino N-H{sup N} RDCs measured with Pf1 phage alignment, and 20 imino N-H{sup N} RDCs obtained from magnetic field dependent alignment of tRNA{sup Val}. The refinement strategy aims to largely retain the local geometry of the 58% identical tRNA{sup Phe} by ensuring that the atomic coordinates for short, overlapping segments of the ribose-phosphate backbone and the conserved base pairs remain close to those of the starting model. Local coordinate restraints are enforced using the non-crystallographic symmetry (NCS) term in the XPLOR-NIH or CNS software package, while still permitting modest movements of adjacent segments. The RDCs mainly drive the relative orientation of the helical arms, whereas the SAXS restraints ensure an overall molecular shape compatible with experimental scattering data. The resulting structure exhibits good cross-validation statistics (jack-knifed Q{sub free} = 14% for the Pf1 RDCs, compared to 25% for the starting model) and exhibits a larger angle between the two helical arms than observed in the X-ray structure of tRNA{sup Phe}, in agreement with previous NMR-based tRNA{sup Val} models.

In situ microfluidic dialysis for biological small-angle X-ray scattering

DEFF Research Database (Denmark)

Skou, Magda; Skou, Soren; Jensen, Thomas Glasdam

2014-01-01

Owing to the demand for low sample consumption and automated sample changing capabilities at synchrotron small-angle X-ray (solution) scattering (SAXS) beamlines, X-ray microfluidics is receiving continuously increasing attention. Here, a remote-controlled microfluidic device is presented for sim...... in incidental sample purification. Hence, this versatile microfluidic device enables investigation of experimentally induced structural changes under dynamically controllable sample conditions. (C) 2014 International Union of Crystallography......Owing to the demand for low sample consumption and automated sample changing capabilities at synchrotron small-angle X-ray (solution) scattering (SAXS) beamlines, X-ray microfluidics is receiving continuously increasing attention. Here, a remote-controlled microfluidic device is presented...

Protein crowding in solution, frozen and freeze-dried states: small-angle neutron and X-ray scattering study of lysozyme/sorbitol/water systems

Science.gov (United States)

Krueger, Susan; Khodadadi, Sheila; Clark, Nicholas; McAuley, Arnold; Cristiglio, Viviana; Theyencheri, Narayanan; Curtis, Joseph; Shalaev, Evgenyi

2015-03-01

For effective preservation, proteins are often stored as frozen solutions or in glassy states using a freeze-drying process. However, aggregation is often observed after freeze-thaw or reconstitution of freeze-dried powder and the stability of the protein is no longer assured. In this study, small-angle neutron and X-ray scattering (SANS and SAXS) have been used to investigate changes in protein-protein interaction distances of a model protein/cryoprotectant system of lysozyme/sorbitol/water, under representative pharmaceutical processing conditions. The results demonstrate the utility of SAXS and SANS methods to monitor protein crowding at different stages of freezing and drying. The SANS measurements of solution samples showed at least one protein interaction peak corresponding to an interaction distance of ~ 90 Å. In the frozen state, two protein interaction peaks were observed by SANS with corresponding interaction distances at 40 Å as well as 90 Å. On the other hand, both SAXS and SANS data for freeze-dried samples showed three peaks, suggesting interaction distances ranging from ~ 15 Å to 170 Å. Possible interpretations of these interaction peaks will be discussed, as well as the role of sorbitol as a cryoprotectant during the freezing and drying process.

Studies of protein structure in solution and protein folding using synchrotron small-angle x-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Chen, Lingling [Stanford Univ., CA (United States)

1996-04-01

Synchrotron small angle x-ray scattering (SAXS) has been applied to the structural study of several biological systems, including the nitrogenase complex, the heat shock cognate protein (hsc70), and lysozyme folding. The structural information revealed from the SAXS experiments is complementary to information obtained by other physical and biochemical methods, and adds to our knowledge and understanding of these systems.

Combination of acoustic levitation with small angle scattering techniques and synchrotron radiation circular dichroism. Application to the study of protein solutions.

Science.gov (United States)

Cristiglio, Viviana; Grillo, Isabelle; Fomina, Margarita; Wien, Frank; Shalaev, Evgenyi; Novikov, Alexey; Brassamin, Séverine; Réfrégiers, Matthieu; Pérez, Javier; Hennet, Louis

2017-01-01

The acoustic levitation technique is a useful sample handling method for small solid and liquids samples, suspended in air by means of an ultrasonic field. This method was previously used at synchrotron sources for studying pharmaceutical liquids and protein solutions using x-ray diffraction and small angle x-ray scattering (SAXS). In this work we combined for the first time this containerless method with small angle neutron scattering (SANS) and synchrotron radiation circular dichroism (SRCD) to study the structural behavior of proteins in solutions during the water evaporation. SANS results are also compared with SAXS experiments. The aggregation behavior of 45μl droplets of lysozyme protein diluted in water was followed during the continuous increase of the sample concentration by evaporating the solvent. The evaporation kinetics was followed at different drying stage by SANS and SAXS with a good data quality. In a prospective work using SRCD, we also studied the evolution of the secondary structure of the myoglobin protein in water solution in the same evaporation conditions. Acoustic levitation was applied for the first time with SANS and the high performances of the used neutron instruments made it possible to monitor fast container-less reactions in situ. A preliminary work using SRCD shows the potentiality of its combination with acoustic levitation for studying the evolution of the protein structure with time. This multi-techniques approach could give novel insights into crystallization and self-assembly phenomena of biological compound with promising potential applications in pharmaceutical, food and cosmetics industry. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo. Copyright © 2016 Elsevier B.V. All rights reserved.

A4F-SAXS online-coupling for the investigation of nanoparticles and polymers; Die A4F-SAXS Online-Kopplung zur Untersuchung von Nanopartikeln und Polymeren

Energy Technology Data Exchange (ETDEWEB)

Knappe, Patrick

2012-07-13

In the present thesis the online-coupling of asymmetric flow field-flow fractionation (A4F) with small-angle X-ray scattering (SAXS) as a versatile analytical tool is introduced and applied to current challenges in nanoparticle analysis as well as to model systems of technically relevant polymers. The A4F provides size separation of sample solutions and suspensions. Due to the separation principle only low shear forces are applied which appear in competing methods. Therefore, this method allows processing of very sensitive sample materials. SAXS allows non-destructive probing of nanoscale structures in the range of about one to one hundred nanometers. By coupling with A4F, the complexity of sample systems with broad size distributions, which are therefore frequently hard to characterize, is reduced significantly prior to further analysis. Applying this approach, detailed information about sample properties can be gained accurately with respect to the shape, size and size distribution of particles or conformation of macromolecules in short time. Addition of a dynamic light scattering detector to the setup allows a further conclusion. With the latter, a nanoparticles suspension was characterized rapidly and with good precision with respect to the core properties of the particles as well as the thickness of the stabilizer's shell in a single online run. These parameters are important when dealing not only with functionality but also with the bioavailability or toxicity of nanoparticles. This methodology was also successfully applied to polymer systems for the first time, namely poly(vinyl pyrrolidone)s as well as strong and weak polyelectrolytes. Additionally, due to the applied separation method samples with broad molar mass distributions were processable which otherwise tend to interfere with stationary phase-based chromatography. Furthermore, using SAXS, structural properties can be resolved from smaller polymer size-fractions which are hardly accessible with

A4F-SAXS online-coupling for the investigation of nanoparticles and polymers; Die A4F-SAXS Online-Kopplung zur Untersuchung von Nanopartikeln und Polymeren

Energy Technology Data Exchange (ETDEWEB)

Knappe, Patrick

2012-07-13

In the present thesis the online-coupling of asymmetric flow field-flow fractionation (A4F) with small-angle X-ray scattering (SAXS) as a versatile analytical tool is introduced and applied to current challenges in nanoparticle analysis as well as to model systems of technically relevant polymers. The A4F provides size separation of sample solutions and suspensions. Due to the separation principle only low shear forces are applied which appear in competing methods. Therefore, this method allows processing of very sensitive sample materials. SAXS allows non-destructive probing of nanoscale structures in the range of about one to one hundred nanometers. By coupling with A4F, the complexity of sample systems with broad size distributions, which are therefore frequently hard to characterize, is reduced significantly prior to further analysis. Applying this approach, detailed information about sample properties can be gained accurately with respect to the shape, size and size distribution of particles or conformation of macromolecules in short time. Addition of a dynamic light scattering detector to the setup allows a further conclusion. With the latter, a nanoparticles suspension was characterized rapidly and with good precision with respect to the core properties of the particles as well as the thickness of the stabilizer's shell in a single online run. These parameters are important when dealing not only with functionality but also with the bioavailability or toxicity of nanoparticles. This methodology was also successfully applied to polymer systems for the first time, namely poly(vinyl pyrrolidone)s as well as strong and weak polyelectrolytes. Additionally, due to the applied separation method samples with broad molar mass distributions were processable which otherwise tend to interfere with stationary phase-based chromatography. Furthermore, using SAXS, structural properties can be resolved from smaller polymer size-fractions which are hardly accessible with other

A saxs study of silica aerogels

International Nuclear Information System (INIS)

Craievich, A.F.

1986-01-01

Aerogels produced by hypercritical drying of gels from hydrolysis of TMOS (Tetramethoxysilane) in various pH conditions and subjected to a densification process were studied by SAXS using LURE synchrotron facility. The evaluation of scattering data combined with BET measurements leads to a model of aerogels consisting of a light density matrix in which meso-and macro-pores are embedded. (Author) [pt

New features at the LURE-D22 SAXS beamline

International Nuclear Information System (INIS)

Lesieur, P.; Lombardo, D.; Beauchet, L; Creof, C.; Decamps, T.; Dubuisson, J.M.; Perilhous, G.

1999-01-01

The D22 beamline of the DCI storage ring at LURE is dedicated to the study of structural properties in the field of material science by way of the small-angle X ray scattering (SAXS) technique. The D2 bending magnet of the DCI ring offers a stable source of limited brilliance but long decay time (200 hours) so that the beam can be used up to 110 hours after an injection of the positrons in the ring. Two different settings respectively dedicated to metallurgy and soft matter share the beam time. The latter which is considered here mainly deals with ill condensed matter: non ideal solutions of amphiphiles or polymers, liquid crystals, colloids, gels, xerogels, aerogels. (author)

GISAXS and SAXS studies on the spatial structures of Co nanowire arrays

International Nuclear Information System (INIS)

Cheng Weidong; Xing Xueqing; Wang Dehong; Gong Yu; Mo Guang; Cai Quan; Chen Zhongjun; Wu Zhonghua

2011-01-01

The spatial structures of magnetic Co nanowire array embedded in anodic aluminium membranes were investigated by grazing incidence small angle X-ray scattering (GISAXS) and conventional small angle X-ray scattering (SAXS) techniques. Compared with SEM observation, the GISAXS and SAXS measurements can get more overall structural information in a large-area scale. In this study, the two-dimensional GISAXS pattern was well reconstructed by using the IsGISAXS program. The results demonstrate that the hexagonal lattice formed by the Co nanowires is distorted (a≈105 nm, b≈95 nm). These Co nanowires are isolated into many structure domains with different orientations with a size of about 2 μm. The SAXS results have also confirmed that the nanopore structures in the AAM can be retained after depositing Co nanowires although the Co nanowires can not completely but only just fill up the nanopores. These results are helpful for understanding the global structure of the Co nanowire array. (authors)

Probabilistic Equilibrium Sampling of Protein Structures from SAXS Data and a Coarse Grained Debye Formula

DEFF Research Database (Denmark)

Andreetta, Christian

-likelihood estimators for the form factors employed in the Debye formula, a theoretical forward model for SAXS profiles. The resulting computation compares favorably with the state of the art tool in the field, the program CRYSOL in the suite ATSAS. A faster, parallel implementation on Graphical Processor Units (GPUs......The present work describes the design and the implementation of a protocol for arbitrary precision computation of Small Angle X-ray Scattering (SAXS) profiles, and its inclusion in a probabilistic framework for protein structure determination. This protocol identifies a set of maximum...... of protein structures all fitting the experimental data. For the first time, we describe in full atomic detail a set of different conformations attainable by flexible polypeptides in solution. This method is not limited by assumptions in shape or size of the samples. It allows therefore to investigate...

Computational Analysis of SAXS Data Acquisition.

Science.gov (United States)

Dong, Hui; Kim, Jin Seob; Chirikjian, Gregory S

2015-09-01

Small-angle x-ray scattering (SAXS) is an experimental biophysical method used for gaining insight into the structure of large biomolecular complexes. Under appropriate chemical conditions, the information obtained from a SAXS experiment can be equated to the pair distribution function, which is the distribution of distances between every pair of points in the complex. Here we develop a mathematical model to calculate the pair distribution function for a structure of known density, and analyze the computational complexity of these calculations. Efficient recursive computation of this forward model is an important step in solving the inverse problem of recovering the three-dimensional density of biomolecular structures from their pair distribution functions. In particular, we show that integrals of products of three spherical-Bessel functions arise naturally in this context. We then develop an algorithm for the efficient recursive computation of these integrals.

Poly(phenylsesquioxane) base silicon resins: synthesis, characterization and structural study by SAXS; Resinas de silicona a base de poli(fenilsilsesquioxano): sintese, caracterizacao e estudo estrutural por SAXS

Energy Technology Data Exchange (ETDEWEB)

Prado, Luis Antonio Sanchez de Almeida; Yoshida, Inez Valeria Pagotto [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Inst. de Quimica], e-mail: valeria@iqm.unicamp.br

2000-07-01

T{sup Ph}, T{sup Ph}D{sup L} and T{sup Ph}D{sup C} silicone resins were prepared by sol-gel method, using phenyltriethoxysilane as a source of T{sup Ph} repeating units, and poly(dimethylsiloxane), D{sup L}, or tetramethyldiethoxydissiloxane, D{sup C}, as sources of D segments. The molecular structure of these resins were characterized by FT-IR and {sup 29}Si MAS NMR spectra. SAXS traces of T{sup Ph}D{sup L} resins presented a halo associated to a high concentration of scattering units with spatial correlation. The behavior of the SAXS traces for T{sup Ph}D{sup C} were an indication of a random distribution of scattering centers. The nano structure of these materials cannot be described as a system of isolated scattering centers. The electron density contrast was attributed to the presence of regions richer in T{sup Ph} repeating units. TGA curves evidenced good thermal stability for all resins obtained. (author)

Complementary SAXS and SANS for structural characteristics of a polyurethethane elastomer of low hard-segment content

International Nuclear Information System (INIS)

Sun, Y.-S.; Jeng, U-S.; Huang, Y.-S.; Liang, K.S.; Lin, T.-L.; Tsao, C.-S.

2006-01-01

A polyurethane (PU) elastomer film based on segmented poly(tetramethylene oxide) (PTMO) has been studied using wide-angle X-ray scattering (WAXS), and small-angle X-ray and neutron scattering (SAXS and SANS). The broad WAXS peaks measured for the PU elastomer reveal a low crystallinity of the soft segments PTMO and no crystalline domains for the hard segments, methylene bis(4-isocynatobenzene) (MDI), at 20 deg. C. Whereas small-angle scattering indicates the existence of hard-segment-rich aggregates. Using the contrast variation provided by the SANS and SAXS, we have extracted detailed structural information of the aggregates, including the shape, size, and the aggregation numbers

Sub-millisecond time-resolved SAXS using a continuous-flow mixer and X-ray microbeam.

Science.gov (United States)

Graceffa, Rita; Nobrega, R Paul; Barrea, Raul A; Kathuria, Sagar V; Chakravarthy, Srinivas; Bilsel, Osman; Irving, Thomas C

2013-11-01

Small-angle X-ray scattering (SAXS) is a well established technique to probe the nanoscale structure and interactions in soft matter. It allows one to study the structure of native particles in near physiological environments and to analyze structural changes in response to variations in external conditions. The combination of microfluidics and SAXS provides a powerful tool to investigate dynamic processes on a molecular level with sub-millisecond time resolution. Reaction kinetics in the sub-millisecond time range has been achieved using continuous-flow mixers manufactured using micromachining techniques. The time resolution of these devices has previously been limited, in part, by the X-ray beam sizes delivered by typical SAXS beamlines. These limitations can be overcome using optics to focus X-rays to the micrometer size range providing that beam divergence and photon flux suitable for performing SAXS experiments can be maintained. Such micro-SAXS in combination with microfluidic devices would be an attractive probe for time-resolved studies. Here, the development of a high-duty-cycle scanning microsecond-time-resolution SAXS capability, built around the Kirkpatrick-Baez mirror-based microbeam system at the Biophysics Collaborative Access Team (BioCAT) beamline 18ID at the Advanced Photon Source, Argonne National Laboratory, is reported. A detailed description of the microbeam small-angle-scattering instrument, the turbulent flow mixer, as well as the data acquisition and control and analysis software is provided. Results are presented where this apparatus was used to study the folding of cytochrome c. Future prospects for this technique are discussed.

Structural evaluation of an amyloid fibril model using small-angle x-ray scattering

Science.gov (United States)

Dahal, Eshan; Choi, Mina; Alam, Nadia; Bhirde, Ashwinkumar A.; Beaucage, Serge L.; Badano, Aldo

2017-08-01

Amyloid fibrils are highly structured protein aggregates associated with a wide range of diseases including Alzheimer’s and Parkinson’s. We report a structural investigation of an amyloid fibril model prepared from a commonly used plasma protein (bovine serum albumin (BSA)) using small-angle x-ray scattering (SAXS) technique. As a reference, the size estimates from SAXS are compared to dynamic light scattering (DLS) data and the presence of amyloid-like fibrils is confirmed using Congo red absorbance assay. Our SAXS results consistently show the structural transformation of BSA from spheroid to rod-like elongated structures during the fibril formation process. We observe the elongation of fibrils over two months with fibril length growing from 35.9  ±  3.0 nm to 51.5  ±  2.1 nm. Structurally metastable fibrils with distinct SAXS profiles have been identified. As proof of concept, we demonstrate the use of such distinct SAXS profiles to detect fibrils in the mixture solutions of two species by estimating their volume fractions. This easily detectable and well-characterized amyloid fibril model from BSA can be readily used as a control or standard reference to further investigate SAXS applications in the detection of structurally diverse amyloid fibrils associated with protein aggregation diseases.

Preparing Monodisperse Macromolecular Samples for Successful Biological Small-Angle X-ray and Neutron Scattering Experiments

Science.gov (United States)

Jeffries, Cy M.; Graewert, Melissa A.; Blanchet, Clément E.; Langley, David B.; Whitten, Andrew E.; Svergun, Dmitri I

2017-01-01

Small-angle X-ray and neutron scattering (SAXS and SANS) are techniques used to extract structural parameters and determine the overall structures and shapes of biological macromolecules, complexes and assemblies in solution. The scattering intensities measured from a sample contain contributions from all atoms within the illuminated sample volume including the solvent and buffer components as well as the macromolecules of interest. In order to obtain structural information, it is essential to prepare an exactly matched solvent blank so that background scattering contributions can be accurately subtracted from the sample scattering to obtain the net scattering from the macromolecules in the sample. In addition, sample heterogeneity caused by contaminants, aggregates, mismatched solvents, radiation damage or other factors can severely influence and complicate data analysis so it is essential that the samples are pure and monodisperse for the duration of the experiment. This Protocol outlines the basic physics of SAXS and SANS and reveals how the underlying conceptual principles of the techniques ultimately ‘translate’ into practical laboratory guidance for the production of samples of sufficiently high quality for scattering experiments. The procedure describes how to prepare and characterize protein and nucleic acid samples for both SAXS and SANS using gel electrophoresis, size exclusion chromatography and light scattering. Also included are procedures specific to X-rays (in-line size exclusion chromatography SAXS) and neutrons, specifically preparing samples for contrast matching/variation experiments and deuterium labeling of proteins. PMID:27711050

Sub-millisecond time-resolved SAXS using a continuous-flow mixer and X-ray microbeam

International Nuclear Information System (INIS)

Graceffa, Rita; Nobrega, R. Paul; Barrea, Raul A.; Kathuria, Sagar V.; Chakravarthy, Srinivas; Bilsel, Osman; Irving, Thomas C.

2013-01-01

The development of a high-duty-cycle microsecond time-resolution SAXS capability at the Biophysics Collaborative Access Team beamline (BioCAT) 18ID at the Advanced Photon Source, Argonne National Laboratory, USA, is reported. Small-angle X-ray scattering (SAXS) is a well established technique to probe the nanoscale structure and interactions in soft matter. It allows one to study the structure of native particles in near physiological environments and to analyze structural changes in response to variations in external conditions. The combination of microfluidics and SAXS provides a powerful tool to investigate dynamic processes on a molecular level with sub-millisecond time resolution. Reaction kinetics in the sub-millisecond time range has been achieved using continuous-flow mixers manufactured using micromachining techniques. The time resolution of these devices has previously been limited, in part, by the X-ray beam sizes delivered by typical SAXS beamlines. These limitations can be overcome using optics to focus X-rays to the micrometer size range providing that beam divergence and photon flux suitable for performing SAXS experiments can be maintained. Such micro-SAXS in combination with microfluidic devices would be an attractive probe for time-resolved studies. Here, the development of a high-duty-cycle scanning microsecond-time-resolution SAXS capability, built around the Kirkpatrick–Baez mirror-based microbeam system at the Biophysics Collaborative Access Team (BioCAT) beamline 18ID at the Advanced Photon Source, Argonne National Laboratory, is reported. A detailed description of the microbeam small-angle-scattering instrument, the turbulent flow mixer, as well as the data acquisition and control and analysis software is provided. Results are presented where this apparatus was used to study the folding of cytochrome c. Future prospects for this technique are discussed

Sub-millisecond time-resolved SAXS using a continuous-flow mixer and X-ray microbeam

Energy Technology Data Exchange (ETDEWEB)

Graceffa, Rita, E-mail: rita.graceffa@gmail.com [Illinois Institute of Technology, 3101 South Dearborn, Chicago, IL 60616 (United States); Nobrega, R. Paul [University of Massachusetts Medical School, 364 Plantation Street, LRB 919, Worcester, MA 01605 (United States); Barrea, Raul A. [Illinois Institute of Technology, 3101 South Dearborn, Chicago, IL 60616 (United States); Kathuria, Sagar V. [University of Massachusetts Medical School, 364 Plantation Street, LRB 919, Worcester, MA 01605 (United States); Chakravarthy, Srinivas [Illinois Institute of Technology, 3101 South Dearborn, Chicago, IL 60616 (United States); Bilsel, Osman [University of Massachusetts Medical School, 364 Plantation Street, LRB 919, Worcester, MA 01605 (United States); Irving, Thomas C. [Illinois Institute of Technology, 3101 South Dearborn, Chicago, IL 60616 (United States)

2013-11-01

The development of a high-duty-cycle microsecond time-resolution SAXS capability at the Biophysics Collaborative Access Team beamline (BioCAT) 18ID at the Advanced Photon Source, Argonne National Laboratory, USA, is reported. Small-angle X-ray scattering (SAXS) is a well established technique to probe the nanoscale structure and interactions in soft matter. It allows one to study the structure of native particles in near physiological environments and to analyze structural changes in response to variations in external conditions. The combination of microfluidics and SAXS provides a powerful tool to investigate dynamic processes on a molecular level with sub-millisecond time resolution. Reaction kinetics in the sub-millisecond time range has been achieved using continuous-flow mixers manufactured using micromachining techniques. The time resolution of these devices has previously been limited, in part, by the X-ray beam sizes delivered by typical SAXS beamlines. These limitations can be overcome using optics to focus X-rays to the micrometer size range providing that beam divergence and photon flux suitable for performing SAXS experiments can be maintained. Such micro-SAXS in combination with microfluidic devices would be an attractive probe for time-resolved studies. Here, the development of a high-duty-cycle scanning microsecond-time-resolution SAXS capability, built around the Kirkpatrick–Baez mirror-based microbeam system at the Biophysics Collaborative Access Team (BioCAT) beamline 18ID at the Advanced Photon Source, Argonne National Laboratory, is reported. A detailed description of the microbeam small-angle-scattering instrument, the turbulent flow mixer, as well as the data acquisition and control and analysis software is provided. Results are presented where this apparatus was used to study the folding of cytochrome c. Future prospects for this technique are discussed.

Structural Analysis of Multi-component Amyloid Systems by Chemometric SAXS Data Decomposition

DEFF Research Database (Denmark)

Trillo, Isabel Fatima Herranz; Jensen, Minna Grønning; van Maarschalkerweerd, Andreas

2017-01-01

Formation of amyloids is the hallmark of several neurodegenerative pathologies. Structural investigation of these complex transformation processes poses significant experimental challenges due to the co-existence of multiple species. The additive nature of small-angle X-ray scattering (SAXS) data...... least squares (MCR-ALS) chemometric method. The approach enables rigorous and robust decomposition of synchrotron SAXS data by simultaneously introducing these data in different representations that emphasize molecular changes at different time and structural resolution ranges. The approach has allowed...

Particle size distribution of iron nanomaterials in biological medium by SR-SAXS method

International Nuclear Information System (INIS)

Jing Long; Feng Weiyue; Wang Bing; Wang Meng; Ouyang Hong; Zhao Yuliang; Chai Zhifang; Wang Yun; Wang Huajiang; Zhu Motao; Wu Zhonghua

2009-01-01

A better understanding of biological effects of nanomaterials in organisms requests knowledge of the physicochemical properties of nanomaterials in biological systems. Affected by high concentration salts and proteins in biological medium, nanoparticles are much easy to agglomerate,hence the difficulties in characterizing size distribution of the nanomaterials in biological medium.In this work, synchrotron radiation small angle X-ray scattering(SR-SAXS) was used to determine size distributions of Fe, Fe 2 O 3 and Fe 3 O 4 nanoparticles of various concentrations in PBS and DMEM culture medium. The results show that size distributions of the nanomaterials could perfectly analyzed by SR-SAXS. The SR-SAXS data were not affected by the particle content and types of the dispersion medium.It is concluded that SR-SAXS can be used for size measurement of nanomaterials in unstable dispersion systems. (authors)

Microcrystallography, high-pressure cryocooling and BioSAXS at MacCHESS

Energy Technology Data Exchange (ETDEWEB)

Englich, Ulrich, E-mail: ue22@cornell.edu; Kriksunov, Irina A. [MacCHESS (Macromolecular Diffraction Facility at CHESS), Cornell University, Ithaca, NY 14853 (United States); Cerione, Richard A. [MacCHESS (Macromolecular Diffraction Facility at CHESS), Cornell University, Ithaca, NY 14853 (United States); Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853 (United States); Cornell High Energy Synchrotron Source (CHESS), Cornell University, Ithaca, NY 14853 (United States); Cook, Michael J.; Gillilan, Richard [MacCHESS (Macromolecular Diffraction Facility at CHESS), Cornell University, Ithaca, NY 14853 (United States); Gruner, Sol M. [Field of Biophysics, Cornell University, Ithaca, NY 14853 (United States); Physics Department, Cornell University, Ithaca, NY 14853 (United States); Huang, Qingqui; Kim, Chae Un; Miller, William; Nielsen, Soren; Schuller, David; Smith, Scott; Szebenyi, Doletha M. E. [MacCHESS (Macromolecular Diffraction Facility at CHESS), Cornell University, Ithaca, NY 14853 (United States)

2011-01-01

Three research initiatives pursued by the Macromolecular Diffraction Facility at the Cornell High Energy Synchrotron Source (MacCHESS) are presented. The Macromolecular Diffraction Facility at the Cornell High Energy Synchrotron Source (MacCHESS) is a national research resource supported by the National Center for Research Resources of the US National Institutes of Health. MacCHESS is pursuing several research initiatives designed to benefit both CHESS users and the wider structural biology community. Three initiatives are presented in further detail: microcrystallography, which aims to improve the collection of diffraction data from crystals a few micrometers across, or small well diffracting regions of inhomogeneous crystals, so as to obtain high-resolution structures; pressure cryocooling, which can stabilize transient structures and reduce lattice damage during the cooling process; and BioSAXS (small-angle X-ray scattering on biological solutions), which can extract molecular shape and other structural information from macromolecules in solution.

Characterization of bentonite pore structure by combining chloride porosity and SAXS measurements

International Nuclear Information System (INIS)

Muurinen, A.

2010-01-01

Document available in extended abstract form only. The total water porosity, chloride porosity and the microstructure were studied in compacted samples prepared from MX-80 and Deponit bentonites equilibrated through filter plates with 0.1 M NaCl solution for 12.5 months. The dry densities of the samples varied approximately from 0.7 to 1.55 g/cm 3 . XRD and SAXS (Small Angle X-ray Scattering) were used to study the microstructure of the bentonites. It was obvious that the chloride porosity was lower than the water porosity in both clays, which indicates the exclusion caused by the negatively charged montmorillonite surfaces. In the XRD and SAXS measurements the measured basal spaces represented by the diffraction peaks were smaller than the theoretical ones assuming a homogenous microstructure. This indicates that there was a substantial amount of water also in the pores, which were not represented by the peaks. This could explain the difference between the measured chloride porosity and the modelling curve obtained with the Donnan model. By combining the information from the SAXS measurements and the chloride exclusion measurements, it was possible to evaluate the volumes of the soft and dense fractions and the pore sizes in each fraction for MX-80. The chloride porosity was mostly caused by the pores in the soft clay where the pore size is larger. The volume of the soft fraction decreased and its density increased with increasing density of the sample. (authors)

Automated acquisition and analysis of small angle X-ray scattering data

International Nuclear Information System (INIS)

Franke, Daniel; Kikhney, Alexey G.; Svergun, Dmitri I.

2012-01-01

Small Angle X-ray Scattering (SAXS) is a powerful tool in the study of biological macromolecules providing information about the shape, conformation, assembly and folding states in solution. Recent advances in robotic fluid handling make it possible to perform automated high throughput experiments including fast screening of solution conditions, measurement of structural responses to ligand binding, changes in temperature or chemical modifications. Here, an approach to full automation of SAXS data acquisition and data analysis is presented, which advances automated experiments to the level of a routine tool suitable for large scale structural studies. The approach links automated sample loading, primary data reduction and further processing, facilitating queuing of multiple samples for subsequent measurement and analysis and providing means of remote experiment control. The system was implemented and comprehensively tested in user operation at the BioSAXS beamlines X33 and P12 of EMBL at the DORIS and PETRA storage rings of DESY, Hamburg, respectively, but is also easily applicable to other SAXS stations due to its modular design.

Dimensions and Global Twist of Single-Layer DNA Origami Measured by Small-Angle X-ray Scattering.

Science.gov (United States)

Baker, Matthew A B; Tuckwell, Andrew J; Berengut, Jonathan F; Bath, Jonathan; Benn, Florence; Duff, Anthony P; Whitten, Andrew E; Dunn, Katherine E; Hynson, Robert M; Turberfield, Andrew J; Lee, Lawrence K

2018-06-04

The rational design of complementary DNA sequences can be used to create nanostructures that self-assemble with nanometer precision. DNA nanostructures have been imaged by atomic force microscopy and electron microscopy. Small-angle X-ray scattering (SAXS) provides complementary structural information on the ensemble-averaged state of DNA nanostructures in solution. Here we demonstrate that SAXS can distinguish between different single-layer DNA origami tiles that look identical when immobilized on a mica surface and imaged with atomic force microscopy. We use SAXS to quantify the magnitude of global twist of DNA origami tiles with different crossover periodicities: these measurements highlight the extreme structural sensitivity of single-layer origami to the location of strand crossovers. We also use SAXS to quantify the distance between pairs of gold nanoparticles tethered to specific locations on a DNA origami tile and use this method to measure the overall dimensions and geometry of the DNA nanostructure in solution. Finally, we use indirect Fourier methods, which have long been used for the interpretation of SAXS data from biomolecules, to measure the distance between DNA helix pairs in a DNA origami nanotube. Together, these results provide important methodological advances in the use of SAXS to analyze DNA nanostructures in solution and insights into the structures of single-layer DNA origami.

Bentonite pore structure based on SAXS, chloride exclusion and NMR studies

International Nuclear Information System (INIS)

Muurinen, A.; Carlsson, T.

2013-11-01

Water-saturated bentonite is planned to be used in many countries as an important barrier component in high-level nuclear waste (HLW) repositories. Knowledge about the microstructure of the bentonite and the distribution of water between interlayer and non-interlayer pores is important for modelling of long-term processes. In this work the microstructure of water-saturated samples prepared from Na montmorillonite, Ca-montmorillonite, sodium bentonite MX-80 and calcium bentonite Deponit CaN were studied with nuclear magnetic resonance (NMR) and small-angle xray scattering spectroscopy (SAXS). The sample dry densities ranged between 0.3 and 1.6 g/cm 3 . The NMR technique was used to get information about the volumes of different water types in the bentonite samples. The results were obtained using 1H NMR spin-lattice T 1ρ relaxation time measurements using the short inter-pulse method. The interpretation of the NMR results was made by fitting distributions of exponentials to observed decay curves. The SAXS measurements were used to get information about the size distribution of the interlayer distance of montmorillonite. The chloride porosity measurements and Donnan exclusion calculations were used together with the SAXS results for evaluation of the bentonite microstructure. The NMR studies and SAXS studies coupled with Cl porosity measurements provided very similar pictures of how the porewater is divided in interlayer and non-interlayer water in MX-80 bentonite. In the case where MX-80 of a dry density 1.6 g/cm 3 was equilibrated with 0.1 M NaCl solution, the results indicated an interlayer porosity of 30 % and non-interlayer porosity of 12 %. The interlayer space mainly contained two water layers but also spaces with more water layers were present. The average size of the non-interlayer pores was evaluated to be 120 - 150 A. From the montmorillonite surface area 98 % was interlayer and 2 % non-interlayer. Evaluation of the interlayer and non

Characterization of structure and coagulation behaviour of refractory organic substances (ROS) using small-angle neutron scattering (SANS), small-angle x-ray scattering (SAXS) and x-ray microscopy; Charakterisierung von Struktur und Koagulationsverhalten von Refraktaeren Organischen Saeuren (ROS) mit Hilfe von Neutronenkleinwinkelstreuung (SANS), Roentgenkleinwinkelstreuung (SAXS) und Roentgenmikroskopie

Energy Technology Data Exchange (ETDEWEB)

Pranzas, P.K. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Werkstofforschung

1999-07-01

In this work structure, coagulation and complexation behaviour of aquatic refractory organic substances (ROS) (humic and fulvic acids) were characterized. For this purpose a structural analytical system with the methods small-angle neutron scattering (SANS), small-angle x-ray scattering (SAXS) and X-ray microscopy with synchrotron radiation was developed and established. Size distributions of ROS of different origin were calculated from the scattering curves. Spherical ROS units were obtained, which coagulated by forming chainlike structures or disordered ROS agglomerates at higher concentrations. Additionally the average molecular weights of several ROS were calculated. Studies of the coagulation behaviour of ROS towards copper ions resulted in larger ROS-agglomerates besides the spherical ROS units. A linear relation between the addition of Cu{sup 2+} and the formation of the ROS-Cu{sup 2+}-agglomerates was found. With X-ray microscopy an extensive ROS-Cu{sup 2}-network structure could be registrated. For mercury and cadmium ions such coagulation interactions were not found. Investigations with X-ray microscopy of the coagulation behaviour of ROS towards the cationic surfactant DTB resulted in micel-like structures of equal size, which were spread throughout the solution. With increasing concentrations of DTB larger agglomerates up to network structures were obtained. (orig.) [German] In dieser Arbeit wurden Struktur, Koagulations- und Komplexierungsverhalten von aquatischen refraktaeren organischen Saeuren (ROS) (Humin- und Fulvinsaeuren) charakterisiert. Zu diesem Zweck wurde ein strukturanalytisches Gesamtsystem mit den Methoden Neutronenkleinwinkelstreuung (SANS), Roentgenkleinwinkelstreuung (SAXS) und Roentgenmikroskopie mit Synchrotronstrahlung entwickelt und etabliert. Fuer ROS unterschiedlicher Herkunft in Loesung wurden Groessenverteilungen aus den Streukurven berechnet. Es wurden kugelfoermige ROS-Einheiten gefunden, die bei hoeheren ROS

Alzheimer's disease imaging biomarkers using small-angle x-ray scattering

Science.gov (United States)

Choi, Mina; Alam, Nadia; Dahal, Eshan; Ghammraoui, Bahaa; Badano, Aldo

2016-03-01

There is a need for novel imaging techniques for the earlier detection of Alzheimer's disease (AD). Two hallmarks of AD are amyloid beta (Aβ) plaques and tau tangles that are formed in the brain. Well-characterized x-ray cross sections of Aβ and tau proteins in a variety of structural states could potentially be used as AD biomarkers for small-angle x-ray scattering (SAXS) imaging without the need for injectable probes or contrast agents. First, however, the protein structures must be controlled and measured to determine accurate biomarkers for SAXS imaging. Here we report SAXS measurements of Aβ42 and tau352 in a 50% dimethyl sulfoxide (DMSO) solution in which these proteins are believed to remain monomeric because of the stabilizing interaction of DMSO solution. Our SAXS analysis showed the aggregation of both proteins. In particular, we found that the aggregation of Aβ42 slowly progresses with time in comparison to tau352 that aggregates at a faster rate and reaches a steady-state. Furthermore, the measured signals were compared to the theoretical SAXS profiles of Aβ42 monomer, Aβ42 fibril, and tau352 that were computed from their respective protein data bank structures. We have begun the work to systematically control the structural states of these proteins in vitro using various solvent conditions. Our future work is to utilize the distinct SAXS profiles of various structural states of Aβ and tau to build a library of signals of interest for SAXS imaging in brain tissue.

SAXS measurements of crystallization in Me PEEK

International Nuclear Information System (INIS)

Barberato, C.; Kellerman, G.; Craievich, A.F.; Torriani, I.L.

1997-01-01

Full text. Preliminary small-angle x-ray scattering (SAXS) measurements on a variety of methyl-substituted poly(aryl ether ether ketone) (Me PEEK) samples have been performed at the D11AA-SAXS beam line of the Brazilian National Synchrotron Light Laboratory (LNLS).Me PEEK is an industrially important thermoplastic material exhibiting crystallization upon annealing at temperatures between 175 and 200 deg C. Differential Scanning Calorimetry (DSC) measurements (Handa Y.P., Roovers, J., Wang, F., Macromolecules 27(19), 551-5516 (1994)) indicate that the presence of supercritical fluids during thermal treatment can have dramatic effects on the melting behavior of Me PEEK when compared to similar data for materials annealed in air. These observations have been made for samples demonstrating no significant differences in the extent of crystallinity suggesting that it is the nature of the crystallites that is affected by the presence of additives during the thermal treatment. In this preliminary study, scattering profiles for three Me PEEK samples (as received, thermally treated in air and thermally treated with supercritical 0.85 CO 2 +C H 3 O H gas) are obtained. The data are analyzed to provide some measure of the variation in crystallite structure between the thermally treated samples. Scattering data obtained in the very small-angle region on the same samples at the High Brilliance Beamline (ID2/BM4) experiments performed by Olivier Diat and M.A. Singh, Dec. 11996) of the European Synchrotron Radiation Facility (ESRF) is combined with the Brazilian National Laboratory on Synchrotron Light (LNLS) data to provide information over 3 decades of scattering angle. This work is part of a larger study of the use of supercritical fluids to control the level and morphology of crystallization in these materials. (author)

Investigation of the structure of human dental tissue at multiple length scales using high energy synchrotron X-ray SAXS/WAXS

Science.gov (United States)

Sui, Tan; Landini, Gabriel; Korsunsky, Alexander M.

2011-10-01

High energy (>50keV) synchrotron X-ray scattering experiments were carried out on beamline I12 JEEP at the Diamond Light Source (DLS, Oxford, UK). Although a complete human tooth could be studied, in the present study attention was focused on coupons from the region of the Dentin-Enamel Junction (DEJ). Simultaneous high energy SAXS/WAXS measurements were carried out. Quantitative analysis of the results allows multiple length scale characterization of the nano-crystalline structure of dental tissues. SAXS patterns analysis provide insight into the mean thickness and orientation of hydroxyapatite particles, while WAXS (XRD) patterns allow the determination of the crystallographic unit cell parameters of the hydroxyapatite phase. It was found that the average particle thickness determined from SAXS interpretation varies as a function of position in the vicinity of the DEJ. Most mineral particles are randomly orientated within dentin, although preferred orientation emerges and becomes stronger on approach to the enamel. Within the enamel, texture is stronger than anywhere in the dentin, and the determination of lattice parameters can be accomplished by Pawley refinement of the multiple peak diffraction pattern. The results demonstrate the feasibility of using high energy synchrotron X-ray beams for the characterization of human dental tissues. This opens up the opportunity of studying thick samples (e.g., complete teeth) in complex sample environments (e.g., under saline solution). This opens new avenues for the application of high energy synchrotron X-ray scattering to dental research.

SAXS investigation of latent track structure in HDPE irradiated with high energy Fe ions

Energy Technology Data Exchange (ETDEWEB)

Hai, Yang; Huang, Can [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Ma, Mingwang [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Institute of Electronic Engineering, CAEP, Mianyang 621900 (China); Liu, Qi; Wang, Yuzhu; Liu, Yi; Tian, Feng; Lin, Jun [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Zhu, Zhiyong, E-mail: zhuzhiyong@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

2015-08-01

Semi-crystalline high density polyethylene (HDPE) samples were irradiated with 1.157 GeV {sup 56}Fe ion beams to fluences ranging from 1 × 10{sup 11} to 6 × 10{sup 12} ions/cm{sup 2}. The radiation induced changes in nano/microstructure were investigated with small angle X-ray scattering (SAXS) technique. The scattering contributions from HDPE matrix and ion tracks are successfully separated and analyzed through tilted SAXS measurements with respect to the X-ray beam direction. Lorentz correction, one-dimensional correlation function calculation, fractal nature analysis of the isotropic scattering pattern reveal that HDPE long period polymeric structures are damaged and new materials, possibly clusters of carbon-rich materials, are formed inside the ion tracks. Least square curve fitting of the scattering contribution from the ion track reveals that the track is composed of a core of about 5.3 nm in radius, characterized by a significant density deficit compared to the virgin HDPE, surrounded by a shell of about 4.3 nm in thickness with less density reduction.

Location of cholesterol in liposomes by using small-angle X-ray scattering (SAXS) data and the generalized indirect Fourier transformation (GIFT) method.

Science.gov (United States)

Aburai, Kenichi; Ogura, Taku; Hyodo, Ryo; Sakai, Hideki; Abe, Masahiko; Glatter, Otto

2013-01-01

We investigated the location of cholesterol (Chol) in liposomes and its interaction with phospholipids using small-angle x-ray scattering (SAXS) data and applying the generalized indirect Fourier transformation (GIFT) method. The GIFT method has been applied to lamellar liquid crystal systems and it gives quantitative data on bilayer thickness, electron density profile, and membrane flexibility (Caillé parameter). When the GIFT method is applied to the SAXS data of dipalmitoylphosphatidylcholine (DPPC) alone (Chol [-]) or a DPPC/Chol = 7/3 mixed system (Chol [+], molar ratio), change in the bilayer thickness was insignificant in both systems. However, the electron density for the Chol (+) system was higher than that for the Chol (-) system at the location of hydrophilic groups of phospholipids, and whereas Caillé parameter value increased with temperature for the Chol (-) system, no significant change with temperature was observed in the Caillé parameter for the Chol (+) system. These results indicated that Chol is located in the vicinity of the hydrophilic group of the phospholipids and constricts the packing of the acyl chain of phospholipids in the bilayer.

Investigation of the porous structure of glassy carbon by SAXS - an application of synchrotron radiation

Energy Technology Data Exchange (ETDEWEB)

Braun, A; Baertsch, M; Schnyder, B; Koetz, R; Haas, O [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

1999-08-01

The porous structure of Electrochemical Double Layer Capacitor (EDC) Electrodes was investigated using Small Angle X-ray Scattering (SAXS), assuming logarithmically normal distributed micropores. (author) 2 figs., 1 ref.

Structural aspects of magnetic fluid stabilization in aqueous agarose solutions

Energy Technology Data Exchange (ETDEWEB)

Nagornyi, A.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Petrenko, V.I., E-mail: vip@nf.jinr.ru [Joint Institute for Nuclear Research, Dubna (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Avdeev, M.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Yelenich, O.V.; Solopan, S.O.; Belous, A.G. [V.I.Vernadsky Institute of General and Inorganic Chemistry of the Ukrainian NAS, Kyiv (Ukraine); Gruzinov, A.Yu. [National Research Centre “Kurchatov Institute”, Moscow (Russian Federation); Ivankov, O.I. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Institute for Safety Problems of Nuclear Power Plants of the Ukrainian NAS, Kyiv (Ukraine); Bulavin, L.A. [Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Institute for Safety Problems of Nuclear Power Plants of the Ukrainian NAS, Kyiv (Ukraine)

2017-06-01

Structure characterization of magnetic fluids (MFs) synthesized by three different methods in aqueous solutions of agarose was done by means of small-angle neutron (SANS) and synchrotron X-ray scattering (SAXS). The differences in the complex aggregation observed in the studied magnetic fluids were related to different stabilizing procedures of the three kinds of MFs. The results of the analysis of the scattering (mean size of single polydisperse magnetic particles, fractal dimensions of the aggregates) are consistent with the data of transmission electron microscopy (TEM). - Highlights: • MFs synthesized by three different methods in agarose solution were studied. • all MFs are agglomerated colloidal systems whose structures are nevertheless stable in time. • differences in the complex aggregation were observed in the studied magnetic fluids. • results of the SAXS and SANS analysis are consistent with TEM data.

Organically Modified Saponites: SAXS Study of Swelling and Application in Caffeine Removal.

Science.gov (United States)

Marçal, Liziane; de Faria, Emerson H; Nassar, Eduardo J; Trujillano, Raquel; Martín, Nuria; Vicente, Miguel A; Rives, Vicente; Gil, Antonio; Korili, Sophia A; Ciuffi, Katia J

2015-05-27

This study aimed to assess the capacity of saponite modified with n-hexadecyltrimethylammonium bromide (CTAB) and/or 3-aminopropyltriethoxysilane (APTS) to adsorb and remove caffeine from aqueous solutions. Powder X-ray diffraction (PXRD) revealed increased basal spacing in the modified saponites. Small-angle X-ray scattering (SAXS) confirmed the PXRD results; it also showed how the different clay layers were stacked and provided information on the swelling of natural saponite and of the saponites functionalized with CTAB and/or APTS. Thermal analyses, infrared spectroscopy, scanning electron microscopy, element chemical analysis, and textural analyses confirmed functionalization of the natural saponite. The maximum adsorption capacity at equilibrium was 80.54 mg/g, indicating that the saponite modified with 3-aminopropyltriethoxysilane constitutes an efficient and suitable caffeine adsorbent.

The current status of small-angle x-ray scattering beamline at Diamond Light Source

International Nuclear Information System (INIS)

Inoue, Katsuaki; Doutch, James; Terrill, Nick

2013-01-01

The small-angle X-ray scattering (SAXS) covers the major disciplines of biology, chemistry and physics delivering structural and dynamic information in nanoscience, mesoscopic architectures, supramolecular structures, and nucleation/growth of crystals. SAXS is also proving to be important in archaeological, environmental, and conservation sciences, and has further indicated its ability to span wide-ranging scientific disciplines. Thus, strong needs for SAXS studies are increasing significantly in a broad range of scientific fields year by year. Based on such a background, the demand for high throughput SAXS experiments is increasing. At the synchrotron facility, Diamond Light Source, one SAXS beamline, Non-crystalline diffraction I22 is now operational and highly automated throughput small-angle X-ray scattering (HATSAXS) beamline B21 is now under construction. I22 is the Undulator beamline and wide varieties of experiments, including time-resolved experiments are attempted. Based on the concept of HATSAXS, the key feature of B21 will focuses on the automation of end-station equipment. A automated sample changer has been purchased for solution SAXS measurements on biomolecules. A robotic-arm-type automated sample changer that is capable of handling several kinds of samples in material science is also being constructed. B21 is expected to successfully provide all users highly automated throughput measurements with the highest possible reliability and accuracy. Construction of this beamline will end in the second half of 2012, and will be open for users in the early summer of 2013 after commissioning. (author)

SAXS and other spectroscopic analysis of 12S cruciferin isolated from the seeds of Brassica nigra

Science.gov (United States)

Khaliq, Binish; Falke, Sven; Negm, Amr; Buck, Friedrich; Munawar, Aisha; Saqib, Maria; Mahmood, Seema; Ahmad, Malik Shoaib; Betzel, Christian; Akrem, Ahmed

2017-06-01

Oilseeds of the plant family Brassicaceae are important for providing both lipid and protein contents to human nutrition. Cruciferins (12S globulins) are seed storage proteins, which are getting attention due to their allergenic and pathogenicity related nature. This study describes the purification and characterization of a trimeric (∼190 kDa) cruciferin protein from the seeds of Brassica nigra (L.). Cruciferin was first partially purified by ammonium sulfate precipitation (30% saturation constant) and further purified by size exclusion chromatography. The N-terminal amino-acid sequence analysis showed 82% sequence homology with cruciferin from Arabidopsis thaliana. The 50-55 kDa monomeric cruciferin produced multiple bands of two major molecular weight ranges (α-polypeptides of 28-32 kDa and β-polypeptides of 17-20 kDa) under reduced conditions of SDS-PAGE. The 2D gel electrophoretic analysis showed the further separation of the bands into their isoforms with major pI ranges between 5.7 and 8.0 (α-polypeptides) and 5.5-8.5 (β-polypeptides). The Dynamic Light Scattering (DLS) showed the monodisperse nature of the cruciferin with hydrodynamic radius of 5.8 ± 0.1 nm confirming the trimeric nature of the protein. The Circular Dichroism (CD) spectra showed both α-helices and β-sheets in the native conformation of the trimeric protein. The pure cruciferin protein (40 mg/ml) was successfully crystallized; however, the crystals diffracted only to low resolution data (8 Å). Small-angle x-ray scattering (SAXS) was applied to gain insights into the three-dimensional structure in solution. SAXS showed that the radius of gyration is 4.24 ± 0.25 nm and confirmed the nearly globular shape. The SAXS based ab initio dummy model of B. nigra cruciferin was compared with 11S globulins.

Structural Data on the Periplasmic Aldehyde Oxidoreductase PaoABC from Escherichia coli: SAXS and Preliminary X-ray Crystallography Analysis

Directory of Open Access Journals (Sweden)

Ana Rita Otrelo-Cardoso

2014-01-01

Full Text Available The periplasmic aldehyde oxidoreductase PaoABC from Escherichia coli is a molybdenum enzyme involved in detoxification of aldehydes in the cell. It is an example of an αβγ heterotrimeric enzyme of the xanthine oxidase family of enzymes which does not dimerize via its molybdenum cofactor binding domain. In order to structurally characterize PaoABC, X-ray crystallography and small angle X-ray scattering (SAXS have been carried out. The protein crystallizes in the presence of 20% (w/v polyethylene glycol 3350 using the hanging-drop vapour diffusion method. Although crystals were initially twinned, several experiments were done to overcome twinning and lowering the crystallization temperature (293 K to 277 K was the solution to the problem. The non-twinned crystals used to solve the structure diffract X-rays to beyond 1.80 Å and belong to the C2 space group, with cell parameters a = 109.42 Å, b = 78.08 Å, c = 151.77 Å, β = 99.77°, and one molecule in the asymmetric unit. A molecular replacement solution was found for each subunit separately, using several proteins as search models. SAXS data of PaoABC were also collected showing that, in solution, the protein is also an αβγ heterotrimer.

In situ study starch gelatinization under ultra-high hydrostatic pressure using synchrotron SAXS

KAUST Repository

Yang, Zhi; Gu, Qinfen; Lam, Elisa; Tian, Feng; Chaieb, Saharoui; Hemar, Yacine

2015-01-01

The gelatinization of waxy (very low amylose) corn and potato starches by high hydrostatic pressure (HHP) (up to ∼1 GPa) was investigated in situ using synchrotron small-angle X-ray scattering (SAXS) on samples held in a diamond anvil cell (DAC

Versatile application of indirect Fourier transformation to structure factor analysis: from X-ray diffraction of molecular liquids to small angle scattering of protein solutions.

Science.gov (United States)

Fukasawa, Toshiko; Sato, Takaaki

2011-02-28

We highlight versatile applicability of a structure-factor indirect Fourier transformation (IFT) technique, hereafter called SQ-IFT. The original IFT aims at the pair distance distribution function, p(r), of colloidal particles from small angle scattering of X-rays (SAXS) and neutrons (SANS), allowing the conversion of the experimental form factor, P(q), into a more intuitive real-space spatial autocorrelation function. Instead, SQ-IFT is an interaction potential model-free approach to the 'effective' or 'experimental' structure factor to yield the pair correlation functions (PCFs), g(r), of colloidal dispersions like globular protein solutions for small-angle scattering data as well as the radial distribution functions (RDFs) of molecular liquids in liquid diffraction (LD) experiments. We show that SQ-IFT yields accurate RDFs of liquid H(2)O and monohydric alcohol reflecting their local intermolecular structures, in which q-weighted structure function, qH(q), conventionally utilized in many LD studies out of necessity of performing direct Fourier transformation, is no longer required. We also show that SQ-IFT applied to theoretically calculated structure factors for uncharged and charged colloidal dispersions almost perfectly reproduces g(r) obtained as a solution of the Ornstein-Zernike (OZ) equation. We further demonstrate the relevance of SQ-IFT in its practical applications, using SANS effective structure factors of lysozyme solutions reported in recent literatures which revealed the equilibrium cluster formation due to coexisting long range electrostatic repulsion and short range attraction between the proteins. Finally, we present SAXS experiments on human serum albumin (HSA) at different ionic strength and protein concentration, in which we discuss the real space picture of spatial distributions of the proteins via the interaction potential model-free route.

Modeling the structure of RNA molecules with small-angle X-ray scattering data.

Directory of Open Access Journals (Sweden)

Michal Jan Gajda

Full Text Available We propose a novel fragment assembly method for low-resolution modeling of RNA and show how it may be used along with small-angle X-ray solution scattering (SAXS data to model low-resolution structures of particles having as many as 12 independent secondary structure elements. We assessed this model-building procedure by using both artificial data on a previously proposed benchmark and publicly available data. With the artificial data, SAXS-guided models show better similarity to native structures than ROSETTA decoys. The publicly available data showed that SAXS-guided models can be used to reinterpret RNA structures previously deposited in the Protein Data Bank. Our approach allows for fast and efficient building of de novo models of RNA using approximate secondary structures that can be readily obtained from existing bioinformatic approaches. We also offer a rigorous assessment of the resolving power of SAXS in the case of small RNA structures, along with a small multimetric benchmark of the proposed method.

SAXS investigations on lipid membranes under osmotic stress

Energy Technology Data Exchange (ETDEWEB)

Rubim, R.L.; Vieira, V.; Gerbelli, B.B.; Teixeira da Silva, E.R.; Oliveira, C.L.P.; Oliveira, E.A. [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil)

2012-07-01

Full text: In this work we, experimentally, investigate the interactions between lipid bilayers. A structural characterization is performed by small angle x-ray scattering (SAXS) on multilamellar systems under known osmotic pressure. Changes in the composition of membranes can modify their mechanical properties and structural parameters, like the flexibility of these membranes, which plays a key role on the determination of the tridimensional organization of bilayers. The membranes are composed of soya lecithin, where the major component is DPPC (Dipalmitoylphosphatidylcholine), and fatty acids are incorporated to the membrane in different concentrations, in order to turn the membrane more fluid. The membranes are inserted in a solution of PVP [poly(vinyl-pyrrolidone) - 40000] and the polymer will apply an osmotic pressure on them. The osmotic pressure is controlled by preparing PVP solutions of desired composition and, as we know the concentration of polymer in solution, we can obtain the intensity of the osmotic pressure. SAXS experiments were done in order to determine the distance between the bilayer. From the position of the Bragg peaks, the lamellar periodicity (the thickness of the membranes plus their distance of separation) was determined. Using theoretical model for the form and structure factors we fitted those experimental data and determined the thickness of the membranes. The distance between the membranes was controlled by the osmotic pressure (P) applied to the membranes and, for a given pressure, we determine the distance between the bilayers (a) on equilibrium. The experimental curve P(a) is theoretically described by the different contributions from van der Waals, hydration and fluctuation forces. From the fitting of experimental curves, relevant parameters characterizing the strength of the different interactions are obtained, such as Hamaker and rigidity constant [2, 3]. We observe that the separation between the bilayers on equilibrium is

SAXS and stability studies of iron-induced oligomers of bacterial frataxin CyaY.

Directory of Open Access Journals (Sweden)

Mostafa Fekry

Full Text Available Frataxin is a highly conserved protein found in both prokaryotes and eukaryotes. It is involved in several central functions in cells, which include iron delivery to biochemical processes, such as heme synthesis, assembly of iron-sulfur clusters (ISC, storage of surplus iron in conditions of iron overload, and repair of ISC in aconitase. Frataxin from different organisms has been shown to undergo iron-dependent oligomerization. At least two different classes of oligomers, with different modes of oligomer packing and stabilization, have been identified. Here, we continue our efforts to explore the factors that control the oligomerization of frataxin from different organisms, and focus on E. coli frataxin CyaY. Using small-angle X-ray scattering (SAXS, we show that higher iron-to-protein ratios lead to larger oligomeric species, and that oligomerization proceeds in a linear fashion as a results of iron oxidation. Native mass spectrometry and online size-exclusion chromatography combined with SAXS show that a dimer is the most common form of CyaY in the presence of iron at atmospheric conditions. Modeling of the dimer using the SAXS data confirms the earlier proposed head-to-tail packing arrangement of monomers. This packing mode brings several conserved acidic residues into close proximity to each other, creating an environment for metal ion binding and possibly even mineralization. Together with negative-stain electron microscopy, the experiments also show that trimers, tetramers, pentamers, and presumably higher-order oligomers may exist in solution. Nano-differential scanning fluorimetry shows that the oligomers have limited stability and may easily dissociate at elevated temperatures. The factors affecting the possible oligomerization mode are discussed.

Small angle neutron scattering and small angle X-ray scattering ...

Indian Academy of Sciences (India)

Abstract. The morphology of carbon nanofoam samples comprising platinum nanopar- ticles dispersed in the matrix was characterized by small angle neutron scattering (SANS) and small angle X-ray scattering (SAXS) techniques. Results show that the structure of pores of carbon matrix exhibits a mass (pore) fractal nature ...

Preliminary study of human breast tissue using synchrotron radiation combining WAXS and SAXS techniques

International Nuclear Information System (INIS)

Conceicao, A.L.C.; Antoniassi, M.; Poletti, M.E.; Caldas, L.V.E.

2010-01-01

Using synchrotron radiation, we combined simultaneously wide angle X-ray scattering (WAXS) and small angle X-ray scattering (SAXS) techniques to obtain the scattering profiles of normal and neoplastic breast tissues samples at the momentum transfer range 6.28 nm -1 ≤Q(=4π.sin(θ/2)/λ)≤50.26 nm -1 and 0.15 nm -1 ≤Q≤1.90 nm -1 , respectively. The results obtained show considerable differences between the scattering profiles of these tissues. We verified that the combination of some parameters (ratio between glandular and adipose peak intensity and third-order axial peak intensity) extracted from scattering profiles can be used for identifying breast cancer.

An Optimized Table-Top Small-Angle X-ray Scattering Set-up for the Nanoscale Structural Analysis of Soft Matter

KAUST Repository

Sibillano, T.

2014-11-10

The paper shows how a table top superbright microfocus laboratory X-ray source and an innovative restoring-data algorithm, used in combination, allow to analyze the super molecular structure of soft matter by means of Small Angle X-ray Scattering ex-situ experiments. The proposed theoretical approach is aimed to restore diffraction features from SAXS profiles collected from low scattering biomaterials or soft tissues, and therefore to deal with extremely noisy diffraction SAXS profiles/maps. As biological test cases we inspected: i) residues of exosomes\\' drops from healthy epithelial colon cell line and colorectal cancer cells; ii) collagen/human elastin artificial scaffolds developed for vascular tissue engineering applications; iii) apoferritin protein in solution. Our results show how this combination can provide morphological/structural nanoscale information to characterize new artificial biomaterials and/or to get insight into the transition between healthy and pathological tissues during the progression of a disease, or to morphologically characterize nanoscale proteins, based on SAXS data collected in a room-sized laboratory.

An Optimized Table-Top Small-Angle X-ray Scattering Set-up for the Nanoscale Structural Analysis of Soft Matter

KAUST Repository

Sibillano, T.; De Caro, L.; Altamura, D.; Siliqi, D.; Ramella, M.; Boccafoschi, F.; Ciasca, G.; Campi, G.; Tirinato, Luca; Di Fabrizio, Enzo M.; Giannini, C.

2014-01-01

The paper shows how a table top superbright microfocus laboratory X-ray source and an innovative restoring-data algorithm, used in combination, allow to analyze the super molecular structure of soft matter by means of Small Angle X-ray Scattering ex-situ experiments. The proposed theoretical approach is aimed to restore diffraction features from SAXS profiles collected from low scattering biomaterials or soft tissues, and therefore to deal with extremely noisy diffraction SAXS profiles/maps. As biological test cases we inspected: i) residues of exosomes' drops from healthy epithelial colon cell line and colorectal cancer cells; ii) collagen/human elastin artificial scaffolds developed for vascular tissue engineering applications; iii) apoferritin protein in solution. Our results show how this combination can provide morphological/structural nanoscale information to characterize new artificial biomaterials and/or to get insight into the transition between healthy and pathological tissues during the progression of a disease, or to morphologically characterize nanoscale proteins, based on SAXS data collected in a room-sized laboratory.

An Optimized Table-Top Small-Angle X-ray Scattering Set-up for the Nanoscale Structural Analysis of Soft Matter

Science.gov (United States)

Sibillano, T.; de Caro, L.; Altamura, D.; Siliqi, D.; Ramella, M.; Boccafoschi, F.; Ciasca, G.; Campi, G.; Tirinato, L.; di Fabrizio, E.; Giannini, C.

2014-11-01

The paper shows how a table top superbright microfocus laboratory X-ray source and an innovative restoring-data algorithm, used in combination, allow to analyze the super molecular structure of soft matter by means of Small Angle X-ray Scattering ex-situ experiments. The proposed theoretical approach is aimed to restore diffraction features from SAXS profiles collected from low scattering biomaterials or soft tissues, and therefore to deal with extremely noisy diffraction SAXS profiles/maps. As biological test cases we inspected: i) residues of exosomes' drops from healthy epithelial colon cell line and colorectal cancer cells; ii) collagen/human elastin artificial scaffolds developed for vascular tissue engineering applications; iii) apoferritin protein in solution. Our results show how this combination can provide morphological/structural nanoscale information to characterize new artificial biomaterials and/or to get insight into the transition between healthy and pathological tissues during the progression of a disease, or to morphologically characterize nanoscale proteins, based on SAXS data collected in a room-sized laboratory.

Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

Directory of Open Access Journals (Sweden)

Stovgaard Kasper

2010-08-01

Full Text Available Abstract Background Genome sequencing projects have expanded the gap between the amount of known protein sequences and structures. The limitations of current high resolution structure determination methods make it unlikely that this gap will disappear in the near future. Small angle X-ray scattering (SAXS is an established low resolution method for routinely determining the structure of proteins in solution. The purpose of this study is to develop a method for the efficient calculation of accurate SAXS curves from coarse-grained protein models. Such a method can for example be used to construct a likelihood function, which is paramount for structure determination based on statistical inference. Results We present a method for the efficient calculation of accurate SAXS curves based on the Debye formula and a set of scattering form factors for dummy atom representations of amino acids. Such a method avoids the computationally costly iteration over all atoms. We estimated the form factors using generated data from a set of high quality protein structures. No ad hoc scaling or correction factors are applied in the calculation of the curves. Two coarse-grained representations of protein structure were investigated; two scattering bodies per amino acid led to significantly better results than a single scattering body. Conclusion We show that the obtained point estimates allow the calculation of accurate SAXS curves from coarse-grained protein models. The resulting curves are on par with the current state-of-the-art program CRYSOL, which requires full atomic detail. Our method was also comparable to CRYSOL in recognizing native structures among native-like decoys. As a proof-of-concept, we combined the coarse-grained Debye calculation with a previously described probabilistic model of protein structure, TorusDBN. This resulted in a significant improvement in the decoy recognition performance. In conclusion, the presented method shows great promise for

BioXTAS RAW: improvements to a free open-source program for small-angle X-ray scattering data reduction and analysis.

Science.gov (United States)

Hopkins, Jesse Bennett; Gillilan, Richard E; Skou, Soren

2017-10-01

BioXTAS RAW is a graphical-user-interface-based free open-source Python program for reduction and analysis of small-angle X-ray solution scattering (SAXS) data. The software is designed for biological SAXS data and enables creation and plotting of one-dimensional scattering profiles from two-dimensional detector images, standard data operations such as averaging and subtraction and analysis of radius of gyration and molecular weight, and advanced analysis such as calculation of inverse Fourier transforms and envelopes. It also allows easy processing of inline size-exclusion chromatography coupled SAXS data and data deconvolution using the evolving factor analysis method. It provides an alternative to closed-source programs such as Primus and ScÅtter for primary data analysis. Because it can calibrate, mask and integrate images it also provides an alternative to synchrotron beamline pipelines that scientists can install on their own computers and use both at home and at the beamline.

Dynamic Conformations of Nucleosome Arrays in Solution from Small-Angle X-ray Scattering

Energy Technology Data Exchange (ETDEWEB)

Howell, Steven C. [George Washington Univ., Washington, DC (United States)

2016-01-31

We set out to determine quantitative information regarding the dynamic conformation of nucleosome arrays in solution using experimental SAXS. Toward this end, we developed a CG simulation algorithm for dsDNA which rapidly generates ensembles of structures through Metropolis MC sampling of a Markov chain.

High-throughput and automated SAXS/USAXS experiment for industrial use at BL19B2 in SPring-8

Energy Technology Data Exchange (ETDEWEB)

Osaka, Keiichi, E-mail: k-osaka@spring8.or.jp; Inoue, Daisuke; Sato, Masugu; Sano, Norimichi [Industrial Application Division, Japan Synchrotron Radiation Research Institute (JASRI/SPring-8), 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Matsumoto, Takuya; Taniguchi, Yosuke [SPring-8 Service Co., Ltd., 1-20-5, Kouto, Shingu, Tatsuno, Hyogo 679-5165 (Japan)

2016-07-27

A highly automated system combining a sample transfer robot with focused SR beam has been established for small-angle and ultra small-angle X-ray scattering (SAXS/USAXS) measurement at BL19B2 for industrial use of SPring-8. High-throughput data collection system can be realized by means of X-ray beam of high photon flux density concentrated by a cylindrical mirror, and a two-dimensional pixel detector PILATUS-2M. For SAXS measurement, we can obtain high-quality data within 1 minute for one exposure using this system. The sample transfer robot has a capacity of 90 samples with a large variety of shapes. The fusion of high-throughput and robotic system has enhanced the usability of SAXS/USAXS capability for industrial application.

Effect of interparticle interactions on size determination of zirconia and silica based systems – A comparison of SAXS, DLS, BET, XRD and TEM

Science.gov (United States)

Pabisch, Silvia; Feichtenschlager, Bernhard; Kickelbick, Guido; Peterlik, Herwig

2012-01-01

The aim of this work is a systematic comparison of size characterisation methods for two completely different model systems of oxide nanoparticles, i.e. amorphous spherical silica and anisotropic facet-shaped crystalline zirconia. Size and/or size distribution were determined in a wide range from 5 to 70 nm using small-angle X-ray scattering (SAXS), dynamic light scattering (DLS), nitrogen sorption (BET), X-ray diffraction (XRD) and transmission electron microscopy (TEM). A nearly perfect coincidence was observed only for SAXS and TEM for both types of particles. For zirconia nanoparticles considerable differences between different measurement methods were observed. PMID:22347721

SAXS determination of the structural periodicity of thermoplastic polyurethane reinforced with cellulose nanocrystals; Determinacao da perodicidade estrutural de poliuretano termoplastico reforcado com nanocristais de celulose por SAXS

Energy Technology Data Exchange (ETDEWEB)

Prataviera, Rogerio; Bretas, Rosario E.S.; Lucas, Alessandra de A., E-mail: lucas@ufscar.br [Universidade Federal de Sao Carlos, (UFSCar), Sao Carlos, SP (Brazil); Poullet, Eric; Averous, Luc [Universidade de Strasbourg, Strasbourg (France)

2015-07-01

In this work, casting films were obtained from TPU reinforced with cellulose nanocrystals. The structural nano periodicity of these system was evaluated by Small Angle X-Ray Scattering, SAXS. The results indicated that the used TPU has a atypical phase separated morphology of rigid and soft segments, being observed 3 different distances them, probably due to the large polyol polyester molecule derived from colza oil used in the TPU synthesis. (author)

Understanding nucleic acid structural changes by comparing wide-angle x-ray scattering (WAXS) experiments to molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Pabit, Suzette A.; Katz, Andrea M.; Pollack, Lois [School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853 (United States); Tolokh, Igor S. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Drozdetski, Aleksander [Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States); Baker, Nathan [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Onufriev, Alexey V. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States)

2016-05-28

Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known complement, small angle x-ray scattering (SAXS), WAXS targets higher scattering angles and can enhance structural studies of molecules by accessing finer details of solution structures. Although the extension from SAXS to WAXS is easy to implement experimentally, the computational tools required to fully harness the power of WAXS are still under development. Currently, WAXS is employed to study structural changes and ligand binding in proteins; however, the methods are not as fully developed for nucleic acids. Here, we show how WAXS can qualitatively characterize nucleic acid structures as well as the small but significant structural changes driven by the addition of multivalent ions. We show the potential of WAXS to test all-atom molecular dynamics (MD) simulations and to provide insight into understanding how the trivalent ion cobalt(III) hexammine (CoHex) affects the structure of RNA and DNA helices. We find that MD simulations capture the RNA structural change that occurs due to addition of CoHex.

Neutron scattering study of dilute supercritical solutions

International Nuclear Information System (INIS)

Cochran, H.D.; Wignall, G.D.; Shah, V.M.; Londono, J.D.; Bienkowski, P.R.

1994-01-01

Dilute solutions in supercritical solvents exhibit interesting microstructures that are related to their dramatic macroscopic behavior. In typical attractive solutions, solutes are believed to be surrounded by clusters of solvent molecules, and solute molecules are believed to congregate in the vicinity of one another. Repulsive solutions, on the other hand, exhibit a local region of reduced solvent density around the solute with solute-solute congregation. Such microstructures influence solubility, partial molar volume, reaction kinetics, and many other properties. We have undertaken to observe these interesting microstructures directly by neutron scattering experiments on dilute noble gas systems including Ar. The three partial structure factors for such systems and the corresponding pair correlation functions can be determined by using the isotope substitution technique. The systems studied are uniquely suited for our objectives because of the large coherent neutron scattering length of the isotope 36 Ar and because of the accurate potential energy functions that are available for use in molecular simulations and theoretical calculations to be compared with the scattering results. We will describe our experiment, the unique apparatus we have built for it, and the neutron scattering results from our initial allocations of beam time. We will also describe planned scattering experiments to follow those with noble gases, including study of long-chain molecules in supercritical solvents. Such studies will involve hydrocarbon mixtures with and without deuteration to provide contrast

Solution of a simple inelastic scattering problem

International Nuclear Information System (INIS)

Knudson, S.K.

1975-01-01

Simple examples of elastic scattering, typically from square wells, serve as important pedagogical tools in discussion of the concepts and processes involved in elastic scattering events. An analytic solution of a model inelastic scattering system is presented here to serve in this role for inelastic events. The model and its solution are simple enough to be of pedagogical utility, but also retain enough of the important physical features to include most of the special characteristics of inelastic systems. The specific model chosen is the collision of an atom with a harmonic oscillator, interacting via a repulsive square well potential. Pedagogically important features of inelastic scattering, including its multistate character, convergence behavior, and dependence on an ''inelastic potential'' are emphasized as the solution is determined. Results are presented for various energies and strengths of inelastic scattering, which show that the model is capable of providing an elementary representation of vibrationally inelastic scattering

SAXS and SANS studies of surfactants and reverse micelles in supercritical CO2

International Nuclear Information System (INIS)

Londono, J.D.; Dharmapurikar, R.S.; Wignall, G.D.; Cochran, H.D.

1997-01-01

Surfactants promise to extend the applicability of supercritical CO 2 (SC-CO 2 ) to processing of insoluble materials such as polymers and aqueous systems. In this short paper the authors summarize the techniques for studying surfactants and reverse micelles in SC-CO 2 using SAXS and SANS; they will describe the scattering instruments and the pressure cells for conducting these studies; they will describe the types of measurement that yield the desired characterizations; they will describe the methods of data analysis and interpretation; and they will provide illustrative results from this laboratory. Industry seeks to replace common organic solvents now used in many reaction and separation processes; SC-CO 2 is a potential solvent substitute widely favored by both government and industry. The currently available surfactants are limited in number and performance. In ongoing work the authors are coupling their SAXS and SANS scattering studies with complementary molecular simulations in efforts to understand, at a molecular level, what surfactant characteristics lead to improved performance. They hope that superior surfactants for use in SC-CO 2 can be designed and synthesized based on this new level of understanding

New conformations of linear polyubiquitin chains from crystallographic and solution-scattering studies expand the conformational space of polyubiquitin.

Science.gov (United States)

Thach, Trung Thanh; Shin, Donghyuk; Han, Seungsu; Lee, Sangho

2016-04-01

The conformational flexibility of linkage-specific polyubiquitin chains enables ubiquitylated proteins and their receptors to be involved in a variety of cellular processes. Linear or Met1-linked polyubiquitin chains, associated with nondegradational cellular signalling pathways, have been known to adopt multiple conformations from compact to extended conformations. However, the extent of such conformational flexibility remains open. Here, the crystal structure of linear Ub2 was determined in a more compact conformation than that of the previously known structure (PDB entry 3axc). The two structures differ significantly from each other, as shown by an r.m.s.d. between C(α) atoms of 3.1 Å. The compactness of the linear Ub2 structure in comparison with PDB entry 3axc is supported by smaller values of the radius of gyration (Rg; 18 versus 18.9 Å) and the maximum interatomic distance (Dmax; 55.5 versus 57.8 Å). Extra intramolecular hydrogen bonds formed among polar residues between the distal and proximal ubiquitin moieties seem to contribute to stabilization of the compact conformation of linear Ub2. An ensemble of three semi-extended and extended conformations of linear Ub2 was also observed by small-angle X-ray scattering (SAXS) analysis in solution. In addition, the conformational heterogeneity in linear polyubiquitin chains is clearly manifested by SAXS analyses of linear Ub3 and Ub4: at least three distinct solution conformations are observed in each chain, with the linear Ub3 conformations being compact. The results expand the extent of conformational space of linear polyubiquitin chains and suggest that changes in the conformational ensemble may be pivotal in mediating multiple signalling pathways.

Decoupling of size and shape fluctuations in heteropolymeric sequences reconciles discrepancies in SAXS vs. FRET measurements.

Science.gov (United States)

Fuertes, Gustavo; Banterle, Niccolò; Ruff, Kiersten M; Chowdhury, Aritra; Mercadante, Davide; Koehler, Christine; Kachala, Michael; Estrada Girona, Gemma; Milles, Sigrid; Mishra, Ankur; Onck, Patrick R; Gräter, Frauke; Esteban-Martín, Santiago; Pappu, Rohit V; Svergun, Dmitri I; Lemke, Edward A

2017-08-01

Unfolded states of proteins and native states of intrinsically disordered proteins (IDPs) populate heterogeneous conformational ensembles in solution. The average sizes of these heterogeneous systems, quantified by the radius of gyration ( R G ), can be measured by small-angle X-ray scattering (SAXS). Another parameter, the mean dye-to-dye distance ( R E ) for proteins with fluorescently labeled termini, can be estimated using single-molecule Förster resonance energy transfer (smFRET). A number of studies have reported inconsistencies in inferences drawn from the two sets of measurements for the dimensions of unfolded proteins and IDPs in the absence of chemical denaturants. These differences are typically attributed to the influence of fluorescent labels used in smFRET and to the impact of high concentrations and averaging features of SAXS. By measuring the dimensions of a collection of labeled and unlabeled polypeptides using smFRET and SAXS, we directly assessed the contributions of dyes to the experimental values R G and R E For chemically denatured proteins we obtain mutual consistency in our inferences based on R G and R E , whereas for IDPs under native conditions, we find substantial deviations. Using computations, we show that discrepant inferences are neither due to methodological shortcomings of specific measurements nor due to artifacts of dyes. Instead, our analysis suggests that chemical heterogeneity in heteropolymeric systems leads to a decoupling between R E and R G that is amplified in the absence of denaturants. Therefore, joint assessments of R G and R E combined with measurements of polymer shapes should provide a consistent and complete picture of the underlying ensembles.

In situ study starch gelatinization under ultra-high hydrostatic pressure using synchrotron SAXS

KAUST Repository

Yang, Zhi

2015-12-13

The gelatinization of waxy (very low amylose) corn and potato starches by high hydrostatic pressure (HHP) (up to ∼1 GPa) was investigated in situ using synchrotron small-angle X-ray scattering (SAXS) on samples held in a diamond anvil cell (DAC). The starch pastes, made by mixing starch and water in a 1:1 ratio (by weight), were pressurized and measured at room temperature. During HHP, both SAXS peak areas (corresponding to the lamellar phase) of waxy corn and potato starches decreased suggesting the starch gelatinization increases with increasing pressure. As pressure increased, lamellar peak broadened and the power law exponent increased in low q region. 1D linear correlation function was further employed to analyse SAXS data. For both waxy potato and waxy corn starches, the long period length and the average thickness of amorphous layers decreased when the pressure increased. While for both of waxy starches, the thickness of the crystalline layer first increased, then decreased when the pressure increased. The former is probably due to the out-phasing of starch molecules, and the latter is due to the water penetrating into the crystalline region during gelatinization and to pressure induced compression.

Interaction between β-lactoglobulin and structurally different heteroexopolysaccharides investigated by solution scattering and analytical ultracentrifugation study

DEFF Research Database (Denmark)

Khan, Sanaullah; Birch, Johnny; Harris, Pernille

strongly with these HePSs. β-lactoglobulin exists as a dimer at pH 4 in the absence of HePSs. When mixed with HePSs, SAXS analysis showed that β-lactoglobulin formed large aggregates. DLS also showed formation of large aggregates of β-lactoglobulin with HePSs, thus validating SAXS data. Turbidity and AUC...... heteroexopolysaccharides (HePS-1–HePS-4) from lactic acid bacteria (LAB) and their interactions with β-lactoglobulin. We have previously shown that these HePSs exhibited a compact conformation in solution. Here, SAXS data for HePSs (HePS-1–HePS-4) complexes with β-lactoglobulin showed that β-lactoglobulin aggregated...... data indicated that both soluble and insoluble BLG–HePSs complexes were formed. This study provides new insights into the role of molecular structures in associative interactions between HePSs and BLG which has relevance for various industrial applications....

Characterization of size and morphology of ZnO and Fe2O3 nanoparticles in dispersive media by SAXS

International Nuclear Information System (INIS)

Wang Bing; Wang Meng; Zhu Motao; Zhao Yuliang; Wu Zhonghua

2007-01-01

The size and shape of ZnO and Fe 2 O 3 nano-particles in 1% sodium carboxy methyl cellulose were measured by small-angle X-ray scattering (SAXS) of synchrotron radiation. Compared with the TEM results, the SAXS results indicated that the ZnO and Fe 2 O 3 nano-particles in 1% sodium carboxy methyl cellulose were agglomerated. However, the size and shape of the agglomerated particles were almost unchanged along with the increase of particle concentration, indicating that the particles in 1% sodium carboxy methyl cellulose were stable. (authors)

SAXS and EXAFS studies of ion beam synthesized Au nanocrystals

International Nuclear Information System (INIS)

Kluth, P.; Johannessen, B.; Cookson, D.J.; Foran, G.J.; Ridgway, M.C.

2006-01-01

We have used small-angle X-ray scattering (SAXS) and extended X-ray absorption fine structure (EXAFS) spectroscopy to investigate Au nanocrystals (NCs) fabricated by high dose ion implantation into thin SiO 2 and subsequent annealing at different temperatures. Size distributions were determined from SAXS and structural parameters were extracted from EXAFS measurements, the latter analyzed as a function of NC size. Increasing implantation dose leads to an increasing average NC size and broadening of the size distribution. A significant size-dependent bond length contraction with respect to bulk material was observed. For samples annealed at 1100 deg. C our analysis suggests that an increased structural disorder is predominantly located at the NC surface. Post-implantation annealing at temperatures of 500 deg. C and 800 deg. C for 1 h in forming gas had no detectable influence on the NC size distribution, however, a significant influence on the structural parameters, in particular increased disorder was observed. This is potentially the result of stress induced disorder due to the different thermal expansion of the NC and matrix materials

Progresses in the measurement and evaluation of small-angle x-ray scattering data

International Nuclear Information System (INIS)

Bergmann, A.

2000-08-01

Scattering methods are a widely used technique for determining size and shape of particles in the mesoscopic size range. This work deals on the one hand with the development of instruments in the field of Small Angle x-ray Scattering (SAXS) and on the other hand with methodical contributions concerning the interpretation of small angle scattering data. After a short introduction about Small Angle Scattering (SAS) and its application in chapter one, follows in chapter two a derivation of the theory of Small Angle x-ray scattering. Thereafter indirect transformations (Generalized Indirect Fourier Transformation [GIFT], Indirect Fourier Transformation [IFT]) are discussed and in this connection the optimization of multidimensional hyper surfaces is described. There are different possibilities for optimizing such multidimensional surfaces. The pros and contras of the different optimization methods with respect to the evaluation of small angle scattering data from interacting systems are discussed in detail. Global optimization methods are mainly used, if the hypersurface, which has to be optimized, shows many local minima. The goal of the optimization is it to find the global minimum. It is essential, that the parameters of the hyper surface are independent of each other, as it is the case in the GIFT. If someone deals with problems in only few dimensions or with many boundary conditions, mostly local optimization routines are sufficient. Therefore a number of starting parameters for the optimization is chosen, which can be obtained systematically or randomly. The best solution obtained represents the result of the optimization procedure. Chapter 3 deals with the description of instruments used in the field of Small Angle x-ray Scattering. After a description of the components (x-ray sources, monochromators, detectors) of these instruments, the different beam geometries are discussed. In chapter 4 improvements of SAXS measurements on Kratky slit systems by Goebel

Preliminary small-angle X-ray scattering and X-ray diffraction studies of the BTB domain of lola protein from Drosophila melanogaster

Science.gov (United States)

Boyko, K. M.; Nikolaeva, A. Yu.; Kachalova, G. S.; Bonchuk, A. N.; Dorovatovskii, P. V.; Popov, V. O.

2017-11-01

The Drosophila genome has several dozens of transcription factors (TTK group) containing BTB domains assembled into octamers. The LOLA protein belongs to this family. The purification, crystallization, and preliminary X-ray diffraction and small-angle X-ray scattering (SAXS) studies of the BTB domain of this protein are reported. The crystallization conditions were found by the vapor-diffusion technique. A very low diffraction resolution (8.7 Å resolution) of the crystals was insufficient for the determination of the threedimensional structure of the BTB domain. The SAXS study demonstrated that the BTB domain of the LOLA protein exists as an octamer in solution.

SAXS determination of the structural periodicity of thermoplastic polyurethane reinforced with cellulose nanocrystals

International Nuclear Information System (INIS)

Prataviera, Rogerio; Bretas, Rosario E.S.; Lucas, Alessandra de A.; Poullet, Eric; Averous, Luc

2015-01-01

In this work, casting films were obtained from TPU reinforced with cellulose nanocrystals. The structural nano periodicity of these system was evaluated by Small Angle X-Ray Scattering, SAXS. The results indicated that the used TPU has a atypical phase separated morphology of rigid and soft segments, being observed 3 different distances them, probably due to the large polyol polyester molecule derived from colza oil used in the TPU synthesis. (author)

A new interpretation of SAXS peaks in sulfonated poly(ether ether ketone) (sPEEK) membranes for fuel cells.

Science.gov (United States)

Mendil-Jakani, H; Zamanillo Lopez, I; Legrand, P M; Mareau, V H; Gonon, L

2014-06-21

The structure of a commercial sulfonated poly(ether ether ketone) (sPEEK) membrane was analyzed by Small-Angle X-Ray Scattering (SAXS) for different water uptakes obtained after immersion in liquid water at various temperatures. For low membrane swelling, the SAXS profile displays only a wide-angle peak in the 0.2-0.3 Å(-1) region. As the membrane swells, two supplementary correlation peaks arise and shift towards small angles, which are the signature of a structural evolution of the membrane, whereas the wide angle peak remains stable. The SAXS spectra of sPEEK membranes can thus display three correlation peaks simultaneously. Therefore we propose a new interpretation of these SAXS spectra which conclude that the two small angle peaks are attributed to the so-called matrix and ionomer peaks and the wide-angle peak is ascribed to the mean separation distance between sulfonic acid groups grafted onto the polymer backbone. This peak attribution implies that the sPEEK nano-phase separation is triggered by an immersion in hot water (ionomer peak apparition). Our new peak attribution was confirmed by studying the impact of temperature, electron density contrast and ionic exchange capacity.

Morphology of blends of linear and long-chain-branched polyethylenes in the solid state: A study by SANS, SAXS, and DSC

International Nuclear Information System (INIS)

Wignall, G.D.; Londono, J.D.; Lin, J.S.; Alamo, R.G.; Galante, M.J.; Mandelkern, L.

1995-01-01

Differential scanning calorimetry (DSC), small-angle neutron scattering (SANS), and X-ray scattering (SAXS) have been used to investigate the solid-state morphology of blends of linear (high density) and long-chain-branched (low-density) polyethylenes (HDPE/LDPE). The blends are homogeneous in the melt, as previously demonstrated by SANS using the contrast obtained by deuterating the linear polymer. However, due to the structural and melting point differences (∼ 20 C) between HDPE and LDPE, the components may phase segregate on slow cooling (0.75 C/min). For high concentrations (φ ≥ 0.5) of HDPE, relatively high rates of crystallization of the linear component lead to the formation of separate stacks of HDPE and LDPE lamellae, as indicated by two-peak SAXS curves. For predominantly branched blends, the difference in crystallization rate of the components becomes smaller and only one SAXS peak is observed, indicating that the two species are in the same lamellar stack. Moreover, the phases no longer consist of the pure component and the HDPE lamellae contain up to 15--20% LDPE (and vice versa). Rapid quenching into dry ice/2-propanol (-78 C) produces only one SAXS peak (and hence one lamellar stack) over the whole concentration range. The blends show extensive cocrystallization, along with a tendency for the branched material to be preferentially located in the amorphous interlamellar regions. For high concentrations (φ > 0.5) of HDPE-D, the overall scattering length density (SLD) is high and the excess concentration of LDPE between the lamellae enhances the SLD contrast between the crystalline and amorphous phases. Thus, the interlamellar spacing (long period) is clearly visible in the SANS pattern. The blend morphology is a strong function of the quenching rate, and samples quenched less rapidly (e.g., into water at 23 C) are similar to slowly cooled blends

Small-angle x-ray scattering in amorphous silicon: A computational study

Science.gov (United States)

Paudel, Durga; Atta-Fynn, Raymond; Drabold, David A.; Elliott, Stephen R.; Biswas, Parthapratim

2018-05-01

We present a computational study of small-angle x-ray scattering (SAXS) in amorphous silicon (a -Si) with particular emphasis on the morphology and microstructure of voids. The relationship between the scattering intensity in SAXS and the three-dimensional structure of nanoscale inhomogeneities or voids is addressed by generating large high-quality a -Si networks with 0.1%-0.3% volume concentration of voids, as observed in experiments using SAXS and positron annihilation spectroscopy. A systematic study of the variation of the scattering intensity in the small-angle scattering region with the size, shape, number density, and the spatial distribution of the voids in the networks is presented. Our results suggest that the scattering intensity in the small-angle region is particularly sensitive to the size and the total volume fraction of the voids, but the effect of the geometry or shape of the voids is less pronounced in the intensity profiles. A comparison of the average size of the voids obtained from the simulated values of the intensity, using the Guinier approximation and Kratky plots, with that of the same from the spatial distribution of the atoms in the vicinity of void surfaces is presented.

On exact solutions of scattering problems

International Nuclear Information System (INIS)

Nikishov, P.Yu.; Plekhanov, E.B.; Zakhariev, B.N.

1982-01-01

Examples illustrating the quality of the reconstruction of potentials from single-channel scattering data by using exactly solvable models are given. Simple exact solutions for multi-channel systems with non-degenerated resonance singularities of the scattering matrix are derived

Transformation from Multilamellar to Unilamellar Vesicles by Addition of a Cationic Lipid to PEGylated Liposomes Explored with Synchrotron Small Angle X-ray Scattering

International Nuclear Information System (INIS)

Sakuragi, Mina; Sakurai, Kazuo; Koiwai, Kazunori; Nakamura, Kouji; Masunaga, Hiroyasu; Ogawa, Hiroki

2011-01-01

PEGylated liposomes composed of a benzamidine derivative (TRX), hydrogenated soybean phosphatidylcholine (HSPC), and N-(monomethoxy-polyethyleneglycolcarbamyl) distearoyl phosphatidylethanolamine (PEG-PE) were examined in terms of how the addition of TRX affects their structures with small angle x-ray scattering (SAXS) as well as transmission electron microscopy (TEM). TEM images showed the presence of unilamella vesicles for both with and without TRX, though a small amount of multilamella vesicles were observed in absence of TRX. We analyzed SAXS profiles at contained TRX composition combined with contrast variation technique by adding PEG solution and unilamella vesicle model could be reproduced. Subsequently, we analyzed SAXS profiles at no TRX composition. The mixture model of unilamella and multilamella vesicle was reconstructed and we estimated about 10 % multilamella vesicles from a fitting parameter.

μ-PIXE and SAXS studies at the bone-cartilage interface

International Nuclear Information System (INIS)

Kaabar, W.; Gundogdu, O.; Laklouk, A.; Bunk, O.; Pfeiffer, F.; Farquharson, M.J.; Bradley, D.A.

2010-01-01

Micro Proton Induced X-ray Emission (μ-PIXE) analysis has been employed herein in investigating and quantifying the distribution of a number of essential elements in thin human diseased articular cartilage sections affected by osteoarthritis (OA). Various cations Ca, P and Zn have been reported to play an important role both in the normal growth and remodelling of articular cartilage and subchondral bone as well as in the degenerative and inflammatory processes associated with the disease; they act as co-factors of a class of enzymes known as metalloproteinases which are believed to be active during the initiation, progress and remodelling processes associated with osteoarthritis. Other important enzymes such as alkaline phosphatase are associated with cartilage mineralization. Synchrotron radiation X-ray fluorescence (SR-XRF) for mapping of elemental distributions in bone and cartilage has also been employed by the present group and others. In the current investigations using the cSAXS beamline at the Swiss light source, Small-Angle X-ray Scattering (SAXS) was carried out on decalcified human articular cartilage to explore the structural and organizational changes of collagen networks in diseased articular cartilage.

{mu}-PIXE and SAXS studies at the bone-cartilage interface

Energy Technology Data Exchange (ETDEWEB)

Kaabar, W. [Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom)], E-mail: w.kaabar@surrey.ac.uk; Gundogdu, O. [Umuttepe Campus, University of Kocaeli, 41380, Kocaeli (Turkey); Laklouk, A. [Food Science Department, Al-Fateh Unversity, Tripoli (Libyan Arab Jamahiriya); Bunk, O. [Swiss Light Source, Paul Scherrer Institute, 5232 Villigen (Switzerland); Pfeiffer, F. [Swiss Light Source, Paul Scherrer Institute, 5232 Villigen (Switzerland); Ecole Polytechnique Federale de Lausanne, 1015 Lausanne (Switzerland); Farquharson, M.J. [Department of Radiography, City University, London EC1V OHB (United Kingdom); Bradley, D.A. [Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom)

2010-04-15

Micro Proton Induced X-ray Emission ({mu}-PIXE) analysis has been employed herein in investigating and quantifying the distribution of a number of essential elements in thin human diseased articular cartilage sections affected by osteoarthritis (OA). Various cations Ca, P and Zn have been reported to play an important role both in the normal growth and remodelling of articular cartilage and subchondral bone as well as in the degenerative and inflammatory processes associated with the disease; they act as co-factors of a class of enzymes known as metalloproteinases which are believed to be active during the initiation, progress and remodelling processes associated with osteoarthritis. Other important enzymes such as alkaline phosphatase are associated with cartilage mineralization. Synchrotron radiation X-ray fluorescence (SR-XRF) for mapping of elemental distributions in bone and cartilage has also been employed by the present group and others. In the current investigations using the cSAXS beamline at the Swiss light source, Small-Angle X-ray Scattering (SAXS) was carried out on decalcified human articular cartilage to explore the structural and organizational changes of collagen networks in diseased articular cartilage.

A Mo-anode-based in-house source for small-angle X-ray scattering measurements of biological macromolecules

Energy Technology Data Exchange (ETDEWEB)

Bruetzel, Linda K.; Fischer, Stefan; Salditt, Annalena; Sedlak, Steffen M.; Nickel, Bert; Lipfert, Jan, E-mail: Jan.Lipfert@lmu.de [Department of Physics, Nanosystems Initiative Munich, and Center for Nanoscience, Ludwig-Maximilians-University Munich, Amalienstr. 54, 80799 Munich, Germany and Geschwister-Scholl Platz 1, 80539 Munich (Germany)

2016-02-15

We demonstrate the use of a molybdenum-anode-based in-house small-angle X-ray scattering (SAXS) setup to study biological macromolecules in solution. Our system consists of a microfocus X-ray tube delivering a highly collimated flux of 2.5 × 10{sup 6} photons/s at a beam size of 1.2 × 1.2 mm{sup 2} at the collimation path exit and a maximum beam divergence of 0.16 mrad. The resulting observable scattering vectors q are in the range of 0.38 Å{sup −1} down to 0.009 Å{sup −1} in SAXS configuration and of 0.26 Å{sup −1} up to 5.7 Å{sup −1} in wide-angle X-ray scattering (WAXS) mode. To determine the capabilities of the instrument, we collected SAXS data on weakly scattering biological macromolecules including proteins and a nucleic acid sample with molecular weights varying from ∼12 to 69 kDa and concentrations of 1.5–24 mg/ml. The measured scattering data display a high signal-to-noise ratio up to q-values of ∼0.2 Å{sup −1} allowing for an accurate structural characterization of the samples. Moreover, the in-house source data are of sufficient quality to perform ab initio 3D structure reconstructions that are in excellent agreement with the available crystallographic structures. In addition, measurements for the detergent decyl-maltoside show that the setup can be used to determine the size, shape, and interactions (as characterized by the second virial coefficient) of detergent micelles. This demonstrates that the use of a Mo-anode based in-house source is sufficient to determine basic geometric parameters and 3D shapes of biomolecules and presents a viable alternative to valuable beam time at third generation synchrotron sources.

USAXS and SAXS from cancer-bearing breast tissue samples

International Nuclear Information System (INIS)

Fernandez, M.; Suhonen, H.; Keyrilaeinen, J.; Bravin, A.; Fiedler, S.; Karjalainen-Lindsberg, M.-L.; Leidenius, M.; Smitten, K. von; Suortti, P.

2008-01-01

USAXS and SAXS patterns from cancer-bearing human breast tissue samples were recorded at beamline ID02 of the ESRF using a Bonse-Hart camera and a pinhole camera. The samples were classified as being ductal carcinoma, grade II, and ductal carcinoma in situ, partly invasive. The samples included areas of healthy collagen, invaded collagen, necrotic ducts with calcifications, and adipose tissue. The scattering patterns were analyzed in different ways to separate the scattering contribution and the direct beam from the observed rocking curve (RC) of the analyzer. It was found that USAXS from all tissues was weak, and the effects on the analyzer RC were observed only in the low-intensity tails of the patterns. The intrinsic RC was convolved with different model functions for the impulse response of the sample, and the best fit with experiment was obtained by the Pearson VII function. Significantly different distributions for the Pearson exponent m were obtained in benign and malignant regions of the samples. For a comparison with analyzer-based imaging (ABI) or diffraction enhanced imaging (DEI) a 'long-slit' integration of the patterns was performed, and this emphasized the scattering contribution in the tails of the rocking curve

Small-angle X-ray scattering documents the growth of metal-organic frameworks

NARCIS (Netherlands)

Goesten, M.G.; Stavitski, I.; Juan-Alcañiz, J.; Martinez-Joaristi, A.; Petukhov, A.V.; Kapteijn, F.; Gascon, J.

2013-01-01

We present a combined in situ small- and wide-angle scattering (SAXS/WAXS) study on the crystallization of two topical metal-organic frameworks synthesized from similar metal and organic precursors: NH2-MIL-53(Al) and NH2-MIL-101(Al). A thorough analysis of SAXS data reveals the most important

Picot-Benoit Effect in Polymer Solutions

Science.gov (United States)

Beaucage, Gregory; Sukumaran, Sathish; Ilavsky, Jan

2003-03-01

SAXS from polymers in solution is well described at intermediate (q = 0.01-0.1 Å-1) scattering vectors by scaling theory which predicts three regimes in concentration: dilute, semi-dilute and concentrated [1-3]. A persistent problem is the appearance of excess scattering at low-q, q molecular weight dependence for these fluctuations in the dilute and semi-dilute regimes. The later is unexpected since above c* scaling theory predicts no M dependencies due to screening [1-3]. The literature associates PB features with semi-dilute and concentrated solutions, yet we have observed excess scattering even in dilute solutions of polystyrene in cyclopentane. 1) de Gennes P-G, Scaling Concepts in Polymer Physics, 1979. 2) Strobl G, The Physics of Polymers, Berlin 1997. 3) Doi M, Introduction to Polymer Physics, Oxford 1997. 4) Benoit H, Picot C Pure Appl. Chem. 12 545 (1966). 5) Benoit H, Picot C Pure Appl. Chem. 12 1271 (1966). 6) Xie Y, et al. Physica A 232 94 (1996). 7) Korberstein JT, et al. Polymer 26 673 (1985). 8) Morfin I, et al. Macromolecules 32 7208 (1999). 9) Blanco CM, et al. Langmuir 16 8585 (2000).

Low Resolution Structure of RAR1-GST-Tag Fusion Protein in Solution

International Nuclear Information System (INIS)

Taube, M.; Kozak, M.; Jarmolowski, A.

2010-01-01

RAR1 is a protein required for resistance mediated by many R genes and function upstream of signaling pathways leading to H 2 O 2 accumulation. The structure and conformation of RAR1-GST-Tag fusion protein from barley (Hordeum vulgare) in solution was studied by the small angle scattering of synchrotron radiation. It was found that the dimer of RAR1-GST-Tag protein is characterized in solution by radius of gyration R G = 6.19 nm and maximal intramolecular vector D max = 23 nm. On the basis of the small angle scattering of synchrotron radiation SAXS data two bead models obtained by ab initio modeling are proposed. Both models show elongated conformations. We also concluded that molecules of fusion protein form: dimers in solution via interaction of GST domains. (authors)

Synchrotron SAXS/WAXD and rheological studies of clay suspensions in silicone fluid.

Science.gov (United States)

Zhang, Li-Ming; Jahns, Christopher; Hsiao, Benjamin S; Chu, Benjamin

2003-10-15

Suspensions of two commercial smectite clays, montmorillonite KSF and montmorillonite K10, in a low-viscosity silicone oil (Dow Corning 245 Fluid) were studied by simultaneous synchrotron small-angle X-ray scattering (SAXS)/wide-angle X-ray diffraction (WAXD) techniques and rheological measurements. In the 0.5% (w/v) KSF clay suspension and two K10 clay suspensions (0.5% and 1.0%), WAXD profiles below 2theta=10.0 degrees did not display any characteristic reflection peaks associated with the chosen montmorillonite clays, while corresponding SAXS profiles exhibited distinct scattering maxima, indicating that both clays were delaminated by the silicone oil. In spite of the large increase in viscosity, the clay suspensions exhibited no gel characteristics. Dynamic rheological experiments indicated that the clay/silicone oil suspensions exhibited the behavior of viscoelasticity, which could be influenced by the type and the concentration of the clay. For the K10 clay suspensions, the frequency-dependent loss modulus (G") was greater in magnitude than the storage modulus (G') in the concentration range from 0.5 to 12.0%. The increase in the clay concentration shifted the crossover point between G' and G" into the accessible frequency range, indicating that the system became more elastic. In contrast, the KSF clay suspension exhibited lower G' and G" values, indicating a weaker viscoelastic response. The larger viscoelasticity response in the K10 clay suspension may be due to the acid treatment generating a higher concentration of silanol groups on the clay surface.

An in situ USAXS-SAXS-WAXS study of precipitate size distribution evolution in a model Ni-based alloy.

Science.gov (United States)

Andrews, Ross N; Serio, Joseph; Muralidharan, Govindarajan; Ilavsky, Jan

2017-06-01

Intermetallic γ' precipitates typically strengthen nickel-based superalloys. The shape, size and spatial distribution of strengthening precipitates critically influence alloy strength, while their temporal evolution characteristics determine the high-temperature alloy stability. Combined ultra-small-, small- and wide-angle X-ray scattering (USAXS-SAXS-WAXS) analysis can be used to evaluate the temporal evolution of an alloy's precipitate size distribution (PSD) and phase structure during in situ heat treatment. Analysis of PSDs from USAXS-SAXS data employs either least-squares fitting of a preordained PSD model or a maximum entropy (MaxEnt) approach, the latter avoiding a priori definition of a functional form of the PSD. However, strong low- q scattering from grain boundaries and/or structure factor effects inhibit MaxEnt analysis of typical alloys. This work describes the extension of Bayesian-MaxEnt analysis methods to data exhibiting structure factor effects and low- q power law slopes and demonstrates their use in an in situ study of precipitate size evolution during heat treatment of a model Ni-Al-Si alloy.

Micelles and gels of oxyethylene-oxybutylene diblock copolymers in aqueous solution: The effect of oxyethylene-block length

DEFF Research Database (Denmark)

Derici, L.; Ledger, S.; Mai, S.M.

1999-01-01

and in aqueous 0.2 mol dm(-3) K(2)SO(4)), yielding the micellar association numbers, the hydrodynamic and thermodynamic radii, and related expansion factors. Micellar parameters were also obtained by small-angle neutron scattering (SANS) for solutions of a similar copolymer, E(86)B(10), in water, i......Block copolymer E(90)B(10) (E = oxyethylene, B = oxybutylene) was synthesised and characterised by gel permeation chromatography and (13)C NMR spectroscopy. Dynamic light scattering (DLS) and static light scattering (SLS) were used to characterise the micelles in solution (both in water...... of water in the micelle core. Moderately concentrated solutions of copolymer E(90)B(10) were studied in the gel state by small-angle X-ray scattering (SAXS) in tandem with rheology (oscillatory shear). Values for the dynamic elastic modulus (G') of the gels significantly exceeded 10(4) Pa across the range...

Fractal morphology in lignite coal: a small angle x-ray scattering investigation

International Nuclear Information System (INIS)

Chitra, R.; Sen, D.; Mazumder, S.; Chandrasekaran, K.S.

1999-01-01

Small angle x-ray scattering technique has been used to study the pore morphology in lignite coal from Neyveli lignite mine (Tamilnadu, India). The sample were collected from three different locations of the same mine. SAXS profiles from all the three samples show almost identical functionality, irrespective of the locations from where the samples were collected. SAXS experiment using two different wavelengths also exhibit same functionality indicating the absence of multiple scattering. The analysis indicates the surface fractal nature of the pore morphology. The surface fractal dimension is calculated to be 2.58. (author)

Formal solutions of inverse scattering problems. III

International Nuclear Information System (INIS)

Prosser, R.T.

1980-01-01

The formal solutions of certain three-dimensional inverse scattering problems presented in papers I and II of this series [J. Math. Phys. 10, 1819 (1969); 17 1175 (1976)] are obtained here as fixed points of a certain nonlinear mapping acting on a suitable Banach space of integral kernels. When the scattering data are sufficiently restricted, this mapping is shown to be a contraction, thereby establishing the existence, uniqueness, and continuous dependence on the data of these formal solutions

The new NCPSS BL19U2 beamline at the SSRF for small-angle X-ray scattering from biological macromolecules in solution.

Science.gov (United States)

Li, Na; Li, Xiuhong; Wang, Yuzhu; Liu, Guangfeng; Zhou, Ping; Wu, Hongjin; Hong, Chunxia; Bian, Fenggang; Zhang, Rongguang

2016-10-01

The beamline BL19U2 is located in the Shanghai Synchrotron Radiation Facility (SSRF) and is its first beamline dedicated to biological material small-angle X-ray scattering (BioSAXS). The electrons come from an undulator which can provide high brilliance for the BL19U2 end stations. A double flat silicon crystal (111) monochromator is used in BL19U2, with a tunable monochromatic photon energy ranging from 7 to 15 keV. To meet the rapidly growing demands of crystallographers, biochemists and structural biologists, the BioSAXS beamline allows manual and automatic sample loading/unloading. A Pilatus 1M detector (Dectris) is employed for data collection, characterized by a high dynamic range and a short readout time. The highly automated data processing pipeline SASFLOW was integrated into BL19U2, with help from the BioSAXS group of the European Molecular Biology Laboratory (EMBL, Hamburg), which provides a user-friendly interface for data processing. The BL19U2 beamline was officially opened to users in March 2015. To date, feedback from users has been positive and the number of experimental proposals at BL19U2 is increasing. A description of the new BioSAXS beamline and the setup characteristics is given, together with examples of data obtained.

Small-angle scattering study of mesoscopic structures in charged gel and their evolution on dehydration

DEFF Research Database (Denmark)

Sugiyama, Masaaki; Annaka, Masahiko; Hara, Kazuhiro

2003-01-01

Mesoscopic structures, with length scales similar to10(2) Angstrom, were investigated by small-angle X-ray and neutron scattering (SAXS and SANS) in several N-isopropylacrylamide-sodium acrylate (NIPA-SA) copolymeric hydrogels with varying [NIPA]/[SA] ratios and water contents. The SAXS experimen...

Collagen imaged by Coherent X-ray Diffraction: towards a complementary tool to conventional scanning SAXS

International Nuclear Information System (INIS)

Berenguer de la Cuesta, Felisa; Bean, Richard J; Bozec, Laurent; Robinson, Ian K; McCallion, Catriona; Wallace, Kris; Hiller, Jen C; Terrill, Nicholas J

2010-01-01

Third generation x-ray sources offer unique possibilities for exploiting coherence in the study of materials. New insights in the structure and dynamics of soft condensed matter and biological samples can be obtained by coherent x-ray diffraction (CXD). However, the experimental procedures for applying these methods to collagen tissues are still under development. We present here an investigation for the optimal procedure in order to obtain high quality CXD data from collagen tissues. Sample handling and preparation and adequate coherence defining apertures are among the more relevant factors to take into account. The impact of the results is also discussed, in particular in comparison with the information that can be extracted from conventional scanning small angle x-ray scattering (SAXS). Images of collagen tissues obtained by CXD reconstructions will give additional information about the local structure with higher resolution and will complement scanning SAXS images.

Collagen imaged by Coherent X-ray Diffraction: towards a complementary tool to conventional scanning SAXS

Energy Technology Data Exchange (ETDEWEB)

Berenguer de la Cuesta, Felisa; Bean, Richard J; Bozec, Laurent; Robinson, Ian K [London Centre for Nanotechnology (LCN), University College London (UCL), London WC1H 0AH (United Kingdom); McCallion, Catriona; Wallace, Kris [Department of Physics and Astronomy, University College London (UCL), London WC1E 6BT (United Kingdom); Hiller, Jen C; Terrill, Nicholas J, E-mail: f.berenguer@ucl.ac.u [Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE (United Kingdom)

2010-10-01

Third generation x-ray sources offer unique possibilities for exploiting coherence in the study of materials. New insights in the structure and dynamics of soft condensed matter and biological samples can be obtained by coherent x-ray diffraction (CXD). However, the experimental procedures for applying these methods to collagen tissues are still under development. We present here an investigation for the optimal procedure in order to obtain high quality CXD data from collagen tissues. Sample handling and preparation and adequate coherence defining apertures are among the more relevant factors to take into account. The impact of the results is also discussed, in particular in comparison with the information that can be extracted from conventional scanning small angle x-ray scattering (SAXS). Images of collagen tissues obtained by CXD reconstructions will give additional information about the local structure with higher resolution and will complement scanning SAXS images.

Small angle neutron scattering by polymer solutions

International Nuclear Information System (INIS)

Farnoux, B.; Jannink, G.

1980-08-01

Small angle neutron scattering is an experimental technique introduced since about 10 years for the observation of the polymer conformation in all the concentration range from dilute solution to the melt. After a brief recall of the elementary relations between scattering amplitude, index of refraction and scattered intensity, two concepts related to this last quantity (the contrast and the pair correlation function) are discussed in details

Synchrotron small-angle x-ray scattering investigation on integral membrane protein light-harvesting complex LH2 from photosynthetic bacterium rhodopseudomonas acidophila

International Nuclear Information System (INIS)

Du Luchao; Weng Yuxiang; Hong Xinguo; Xian Dingchang; Kobayashi Katsumi

2006-01-01

Structures of membrane protein in solution are different from that in crystal phase. We present the primary results of small angle x-ray scattering (SAXS) resolved topological structures of a light harvesting antenna membrane protein complex LH2 from photosynthetic bacteria Rhodopseudomonas acidophila in detergent solution for the first time. Our results show that the elliptical shape of the LH2 complex in solution clearly deviates from its circular structure in crystal phase determined by x-ray diffraction. This result provides an insight into the structure and function interplay in LH2. (authors)

The accurate assessment of small-angle X-ray scattering data.

Science.gov (United States)

Grant, Thomas D; Luft, Joseph R; Carter, Lester G; Matsui, Tsutomu; Weiss, Thomas M; Martel, Anne; Snell, Edward H

2015-01-01

Small-angle X-ray scattering (SAXS) has grown in popularity in recent times with the advent of bright synchrotron X-ray sources, powerful computational resources and algorithms enabling the calculation of increasingly complex models. However, the lack of standardized data-quality metrics presents difficulties for the growing user community in accurately assessing the quality of experimental SAXS data. Here, a series of metrics to quantitatively describe SAXS data in an objective manner using statistical evaluations are defined. These metrics are applied to identify the effects of radiation damage, concentration dependence and interparticle interactions on SAXS data from a set of 27 previously described targets for which high-resolution structures have been determined via X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy. The studies show that these metrics are sufficient to characterize SAXS data quality on a small sample set with statistical rigor and sensitivity similar to or better than manual analysis. The development of data-quality analysis strategies such as these initial efforts is needed to enable the accurate and unbiased assessment of SAXS data quality.

Effect of shear on cubic phases in gels of a diblock copolymer

DEFF Research Database (Denmark)

Hamley, I.W.; Pople, J.A.; Fairclough, J.P.A.

1998-01-01

The effect of shear on the orientation of cubic micellar phases formed by a poly(oxyethylene)poly(oxybutylene) diblock copolymer in aqueous solution has been investigated using small-angle x-ray scattering (SAXS) and small-angle neutron scattering (SANS). SAXS was performed on samples oriented in...

SANS and SAXS study of block copolymer/homopolymer mixtures

International Nuclear Information System (INIS)

Hasegawa, Hirokazu; Tanaka, Hideaki; Hashimoto, Takeji; Han, C.C.

1991-01-01

The lateral and vertical components of the radius of gyration for a single block copolymer chain and those of a single homopolymer chain in the lamellar microdomain space formed by a mixture of diblock copolymers and homopolymers were investigated by means of small-angle neutron scattering (SANS) and the microdomain structures by small-angle X-ray scattering (SAXS). The homopolymers whose molecular weights are much smaller than that of the corresponding chains of the block copolymers were used so that the homopolymers were uniformly solubilized in the corresponding microdomains. The SANS result suggests that the homopolymer chains in the microdomain space as well as the block copolymer chains are more compressed in the direction parallel to the interface and more stretched in the direction perpendicular to the interface than the corresponding unperturbed polymer chains with the same molecular weight. On increasing the volume fraction of the homopolymers the thickness of the lamellar microdomains increases. The block copolymer chains were found to undergo an isochoric affine deformation on addition of the homopolymers or with the change of the thickness of the lamellar microdomains. (orig.)

Effects of high pressure on internally self-assembled lipid nanoparticles: a synchrotron small-angle X-ray scattering (SAXS) study

Czech Academy of Sciences Publication Activity Database

Kulkarni, C. V.; Yaghmur, A.; Steinhart, Miloš; Kriechbaum, M.; Rappolt, M.

2016-01-01

Roč. 32, č. 45 (2016), s. 11907-11917 ISSN 0743-7463 Institutional support: RVO:61389013 Keywords : self-assebled lipid nanoparticles * synchrotron * SAXS Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.833, year: 2016

Scanning small angle X-ray scattering investigations of bone

International Nuclear Information System (INIS)

Rinnerthaler, S.

1998-06-01

An important characteristic of bone is its strength, which is determined by bone mass, architecture and material quality. From a physical point of view bone is a composite material consisting of an organic matrix (collagen) and of inlets of mineral crystals (hydroxyapatite). These components build up a hierarchical, heterogeneous structure. The size of the mineral crystals lies in the nano-meter range and can be investigated by positionsensitive Small-Angle X-ray Scattering (Scanning-SAXS) in a non-destructive way. The average thickness, the degree and direction of the predominant orientation, as well as some information about shape and arrangement of the mineral crystals were determined in bones of humans, mice, and baboons by Scanning-SAXS with respect to age, bone diseases (osteogenesis imperfecta, pycnodysostosis) or medical treatments (fluoride or alendronate) of osteoporosis. The crystal thickness and the degree of orientation is much smaller in young individuals than in adults and the predominant orientation of the mineral crystals is different in a mixture of bone and mineralized cartilage compared to bone. Further, because position-resolved measurements are now possible, results from Scanning-SAXS measurements could be compared with the results of other position resolved methods. Due to this new feature it was possible, for the first time, to correlate directly 'mottled' bone visible in back-scattered electron imaging with small η-parameters evaluated from SAXS-patterns and the course of the collagen fibers with the predominant orientation of the mineral crystals. Scanning-SAXS proved to be a powerful tool to characterize bone nano-structure. (author)

Comparative SAXS and DSC study on stratum corneum structural organization in an epidermal cell culture model (ROC)

DEFF Research Database (Denmark)

Kuntsche, Judith; Herre, Angela; Fahr, Alfred

2013-01-01

barrier similar to that of human stratum corneum is, however, a prerequisite. In this study, the stratum corneum lipid organization in an epidermal cell culture model based on rat epidermal keratinocytes (REK organotypic culture, ROC) was investigated by small-angle X-ray scattering (SAXS) in dependence......Cell cultured skin equivalents present an alternative for dermatological in vitro evaluations of drugs and excipients as they provide the advantage of availability, lower variability and higher assay robustness compared to native skin. For penetration/permeation studies, an adequate stratum corneum...... and SC lipid organization. Cultivation for 21days resulted in further minor changes in the structural organization of ROC SC. The SAXS patterns of ROC SC had overall large similarities with that of human SC and point to the presence of a long periodicity phase with a repeat distance of about 122Å, e...

Anomalous small-angle scattering as a way to solve the Babinet principle problem

International Nuclear Information System (INIS)

Boiko, M. E.; Sharkov, M. D.; Boiko, A. M.; Bobyl, A. V.

2013-01-01

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions

Anomalous small-angle scattering as a way to solve the Babinet principle problem

Energy Technology Data Exchange (ETDEWEB)

Boiko, M. E., E-mail: m.e.boiko@mail.ioffe.ru; Sharkov, M. D.; Boiko, A. M.; Bobyl, A. V. [Russian Academy of Sciences, Ioffe Physicotechnical Institute (Russian Federation)

2013-12-15

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

Science.gov (United States)

Boiko, M. E.; Sharkov, M. D.; Boiko, A. M.; Bobyl, A. V.

2013-12-01

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Insights into the interactions among Surfactin, betaines, and PAM: surface tension, small-angle neutron scattering, and small-angle X-ray scattering study.

Science.gov (United States)

Xiao, Jingwen; Liu, Fang; Garamus, Vasil M; Almásy, László; Handge, Ulrich A; Willumeit, Regine; Mu, Bozhong; Zou, Aihua

2014-04-01

The interactions among neutral polymer polyacrylamide (PAM) and the biosurfactant Surfactin and four betaines, N-dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate (SDDAB), N-tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate (STDAB), N-hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate (SHDAB), and N-dodecyl-N,N-dimethyl-2-ammonio-acetate (C12BE), in phosphate buffer solution (PBS) have been studied by surface tension measurements, small-angle neutron scattering (SANS), small-angle X-ray scattering (SAXS), and rheological experiments. It has been confirmed that the length of alkyl chain is a key parameter of interaction between betaines and PAM. Differences in scattering contrast between X-ray and neutrons for surfactants and PAM molecules provide the opportunity to separately follow the changes of structure of PAM and surfactant aggregates. At concentrations of betaines higher than CMC (critical micelle concentration) and C2 (CMC of surfactant with the presence of polymer), spherical micelles are formed in betaines and betaines/PAM solutions. Transition from spherical to rod-like aggregates (micelles) has been observed in solutions of Surfactin and Surfactin/SDDAB (αSurfactin = 0.67 (molar fraction)) with addition of 0.8 wt % of PAM. The conformation change of PAM molecules only can be observed for Surfactin/SDDAB/PAM system. Viscosity values follow the structural changes suggested from scattering measurements i.e., gradually increases for mixtures PAM → Surfactin/PAM → Surfactin/SDDAB/PAM in PBS.

Rheo-SAXS investigation of shear-thinning behaviour of very anisometric repulsive disc-like clay suspensions.

Science.gov (United States)

Philippe, A M; Baravian, C; Imperor-Clerc, M; De Silva, J; Paineau, E; Bihannic, I; Davidson, P; Meneau, F; Levitz, P; Michot, L J

2011-05-18

Aqueous suspensions of swelling clay minerals exhibit a rich and complex rheological behaviour. In particular, these repulsive systems display strong shear-thinning at very low volume fractions in both the isotropic and gel states. In this paper, we investigate the evolution with shear of the orientational distribution of aqueous clay suspensions by synchrotron-based rheo-SAXS experiments using a Couette device. Measurements in radial and tangential configurations were carried out for two swelling clay minerals of similar morphology and size, Wyoming montmorillonite and Idaho beidellite. The shear evolution of the small angle x-ray scattering (SAXS) patterns displays significantly different features for these two minerals. The detailed analysis of the angular dependence of the SAXS patterns in both directions provides the average Euler angles of the statistical effective particle in the shear plane. We show that for both samples, the average orientation is fully controlled by the local shear stress around the particle. We then apply an effective approach to take into account multiple hydrodynamic interactions in the system. Using such an approach, it is possible to calculate the evolution of viscosity as a function of shear rate from the knowledge of the average orientation of the particles. The viscosity thus recalculated almost perfectly matches the measured values as long as collective effects are not too important in the system.

Rheo-SAXS investigation of shear-thinning behaviour of very anisometric repulsive disc-like clay suspensions

International Nuclear Information System (INIS)

Philippe, A M; Baravian, C; Imperor-Clerc, M; De Silva, J; Davidson, P; Paineau, E; Bihannic, I; Michot, L J; Meneau, F; Levitz, P

2011-01-01

Aqueous suspensions of swelling clay minerals exhibit a rich and complex rheological behaviour. In particular, these repulsive systems display strong shear-thinning at very low volume fractions in both the isotropic and gel states. In this paper, we investigate the evolution with shear of the orientational distribution of aqueous clay suspensions by synchrotron-based rheo-SAXS experiments using a Couette device. Measurements in radial and tangential configurations were carried out for two swelling clay minerals of similar morphology and size, Wyoming montmorillonite and Idaho beidellite. The shear evolution of the small angle x-ray scattering (SAXS) patterns displays significantly different features for these two minerals. The detailed analysis of the angular dependence of the SAXS patterns in both directions provides the average Euler angles of the statistical effective particle in the shear plane. We show that for both samples, the average orientation is fully controlled by the local shear stress around the particle. We then apply an effective approach to take into account multiple hydrodynamic interactions in the system. Using such an approach, it is possible to calculate the evolution of viscosity as a function of shear rate from the knowledge of the average orientation of the particles. The viscosity thus recalculated almost perfectly matches the measured values as long as collective effects are not too important in the system.

Study of a new approach to diagnose breast cancer based on synchrotron radiation scattering properties

International Nuclear Information System (INIS)

Conceicao, A.L.C.; Poletti, M.E.

2012-01-01

Full text: Breast cancer is the most frequently occurring cancer in women accounting for about 20% of all cancer deaths. This scenario is, among other factors, due to inherent limitations of the current clinical methods of diagnosis based on x-ray absorption. Meanwhile, recent researches have shown that the scattered radiation can provide information about the structures that compose a biological tissue, like breast tissue. Then, the information provided by x-ray scattering techniques can be used to identify breast cancer. In this work, we developed a classification model based on discriminant analysis of scattering profiles of 106 human breast samples histopathologically classified as normal tissue, benign and malignant lesion, at wide (WAXS) and small angle x-ray scattering (SAXS) regions. WAXS and SAXS experiments were carried out at the D12A-XRD1 and D02-SAXS2 beam lines in the National Synchrotron Light Laboratory (LNLS) in Campinas. For WAXS experiment, was used an x-ray beam energy of 11keV allowing to record the momentum transfer interval of 0.7nm -1 ≤(q=4π.sin(θ/2)/λ)≤70.5nm -1 on the NaI(Tl) detector. While for SAXS experiment was used an x-ray wavelength of 1.488 Angstrom, a two-dimensional detector and several sample-detector distances, allowing to get the range of 0.07nm -1 ≤q≤4.20nm -1 . The scattering profiles at both regions, for each sample were used to build the diagnosis model based on discriminant analysis. From WAXS data, differences related to position and intensity of the peaks of the molecular structures were found, when compared normal and pathological breast tissues. While for SAXS these differences were observed in supramolecular structures. The diagnostic model combining the information at WAXS and SAXS yield two linear functions which, allow to correlate changes at molecular scale with those at supramolecular level as well as, to classify correctly all samples analyzed in this study[1]. Finally, the results achieved in this

Light scattering from polymer solutions and nanoparticle dispersions

CERN Document Server

Schärtl, Wolfgang; Janca, Josef

2007-01-01

Light scattering is a very powerful method to characterize the structure of polymers and nanoparticles in solution. Recent technical developments have strongly enhanced the possible applications of this technique, overcoming previous limitations like sample turbidity or insufficient experimental time scales. However, despite their importance, these new developments have not yet been presented in a comprehensive form. In addition, and maybe even more important to the broad audience, there lacks a simple-to-read textbook for students and non-experts interested in the basic principles and fundamental techniques of light scattering. As part of the Springer Laboratory series, this book tries not only to provide such a simple-to-read and illustrative textbook about the seemingly very complicated topic of light scattering from polymers and nanoparticles in dilute solution, but also intends to cover some of the newest technical developments in experimental light scattering.

Preliminary Examination of X-ray Scattering from Human Tissues

International Nuclear Information System (INIS)

Desouky, O.S.; Wilkinson, S.; Hall, C.; Rogers, K.; Round, A.

2008-01-01

Small Angle x-ray scattering (SAXS) and wide angle x-ray scattering (WAXS) patterns have been recorded from different human soft tissues using x-ray synchrotron radiation.Pathological breast, normal kidney and lung tissues show SAXS peaks at q-values equal to 0.291 nm -1 and 0.481 nm -1 (d 21.6 nm and d =13. nm) which are the 3 r d and 5 t h order of the well known axial D-spacing of collagen fibrils. The diffraction is particularly intense in the meridional direction indicating some febrile alignment. In contrast, the normal tissue of brain, liver and heart shows diffuse scatter.The wide-angle coherent scattering from normal human tissues of brain, liver, heart, lung, and kidney is typical of that for amorphous materials. The scatter of the healthy adipose breast tissue shows a sharp peak at momentum transfer 1.24 nm -1 (d= 0.417 nm). The data of the other tissues appears to consist of a broad scattering peak. The two scattering regimes succeed in differentiating between the two major components of breast tissue, collagen and adipose tissue. The results of this study suggest that the soft tissues may have scattering patterns that are characteristics for the particular tissue types and tissue disease state. These results indicate that it may be possible use the coherent scattering as a diagnostic tool

On the solution of the inverse scattering problem on a ray

International Nuclear Information System (INIS)

Egikyan, R.S.; Zhidkov, E.P.

1988-01-01

Quantum inverse scattering problem (ISP) is considered within the framework of two-particle scattering for local interaction case depending only on the scattering between particles. Constructing the solution of secondary integral equation solution of ISP is described in the clear image. Numerical calculations are conducted using a direct method

Small angle X-ray scattering and cross-linking for data assisted protein structure prediction in CASP 12 with prospects for improved accuracy

KAUST Repository

Ogorzalek, Tadeusz L.

2018-01-04

Experimental data offers empowering constraints for structure prediction. These constraints can be used to filter equivalently scored models or more powerfully within optimization functions toward prediction. In CASP12, Small Angle X-ray Scattering (SAXS) and Cross-Linking Mass Spectrometry (CLMS) data, measured on an exemplary set of novel fold targets, were provided to the CASP community of protein structure predictors. As HT, solution-based techniques, SAXS and CLMS can efficiently measure states of the full-length sequence in its native solution conformation and assembly. However, this experimental data did not substantially improve prediction accuracy judged by fits to crystallographic models. One issue, beyond intrinsic limitations of the algorithms, was a disconnect between crystal structures and solution-based measurements. Our analyses show that many targets had substantial percentages of disordered regions (up to 40%) or were multimeric or both. Thus, solution measurements of flexibility and assembly support variations that may confound prediction algorithms trained on crystallographic data and expecting globular fully-folded monomeric proteins. Here, we consider the CLMS and SAXS data collected, the information in these solution measurements, and the challenges in incorporating them into computational prediction. As improvement opportunities were only partly realized in CASP12, we provide guidance on how data from the full-length biological unit and the solution state can better aid prediction of the folded monomer or subunit. We furthermore describe strategic integrations of solution measurements with computational prediction programs with the aim of substantially improving foundational knowledge and the accuracy of computational algorithms for biologically-relevant structure predictions for proteins in solution. This article is protected by copyright. All rights reserved.

Small angle X-ray scattering and cross-linking for data assisted protein structure prediction in CASP 12 with prospects for improved accuracy

KAUST Repository

Ogorzalek, Tadeusz L.; Hura, Greg L.; Belsom, Adam; Burnett, Kathryn H.; Kryshtafovych, Andriy; Tainer, John A.; Rappsilber, Juri; Tsutakawa, Susan E.; Fidelis, Krzysztof

2018-01-01

Experimental data offers empowering constraints for structure prediction. These constraints can be used to filter equivalently scored models or more powerfully within optimization functions toward prediction. In CASP12, Small Angle X-ray Scattering (SAXS) and Cross-Linking Mass Spectrometry (CLMS) data, measured on an exemplary set of novel fold targets, were provided to the CASP community of protein structure predictors. As HT, solution-based techniques, SAXS and CLMS can efficiently measure states of the full-length sequence in its native solution conformation and assembly. However, this experimental data did not substantially improve prediction accuracy judged by fits to crystallographic models. One issue, beyond intrinsic limitations of the algorithms, was a disconnect between crystal structures and solution-based measurements. Our analyses show that many targets had substantial percentages of disordered regions (up to 40%) or were multimeric or both. Thus, solution measurements of flexibility and assembly support variations that may confound prediction algorithms trained on crystallographic data and expecting globular fully-folded monomeric proteins. Here, we consider the CLMS and SAXS data collected, the information in these solution measurements, and the challenges in incorporating them into computational prediction. As improvement opportunities were only partly realized in CASP12, we provide guidance on how data from the full-length biological unit and the solution state can better aid prediction of the folded monomer or subunit. We furthermore describe strategic integrations of solution measurements with computational prediction programs with the aim of substantially improving foundational knowledge and the accuracy of computational algorithms for biologically-relevant structure predictions for proteins in solution. This article is protected by copyright. All rights reserved.

X-ray coherent scattering tomography of textured material (Conference Presentation)

Science.gov (United States)

Zhu, Zheyuan; Pang, Shuo

2017-05-01

Small-angle X-ray scattering (SAXS) measures the signature of angular-dependent coherently scattered X-rays, which contains richer information in material composition and structure compared to conventional absorption-based computed tomography. SAXS image reconstruction method of a 2 or 3 dimensional object based on computed tomography, termed as coherent scattering computed tomography (CSCT), enables the detection of spatially-resolved, material-specific isotropic scattering signature inside an extended object, and provides improved contrast for medical diagnosis, security screening, and material characterization applications. However, traditional CSCT methods assumes materials are fine powders or amorphous, and possess isotropic scattering profiles, which is not generally true for all materials. Anisotropic scatters cannot be captured using conventional CSCT method and result in reconstruction errors. To obtain correct information from the sample, we designed new imaging strategy which incorporates extra degree of detector motion into X-ray scattering tomography for the detection of anisotropic scattered photons from a series of two-dimensional intensity measurements. Using a table-top, narrow-band X-ray source and a panel detector, we demonstrate the anisotropic scattering profile captured from an extended object and the reconstruction of a three-dimensional object. For materials possessing a well-organized crystalline structure with certain symmetry, the scatter texture is more predictable. We will also discuss the compressive schemes and implementation of data acquisition to improve the collection efficiency and accelerate the imaging process.

Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information.

Science.gov (United States)

Karczyńska, Agnieszka S; Mozolewska, Magdalena A; Krupa, Paweł; Giełdoń, Artur; Liwo, Adam; Czaplewski, Cezary

2018-03-01

A new approach to assisted protein-structure prediction has been proposed, which is based on running multiplexed replica exchange molecular dynamics simulations with the coarse-grained UNRES force field with restraints derived from knowledge-based models and distance distribution from small angle X-ray scattering (SAXS) measurements. The latter restraints are incorporated into the target function as a maximum-likelihood term that guides the shape of the simulated structures towards that defined by SAXS. The approach was first verified with the 1KOY protein, for which the distance distribution was calculated from the experimental structure, and subsequently used to predict the structures of 11 data-assisted targets in the CASP12 experiment. Major improvement of the GDT_TS was obtained for 2 targets, minor improvement for other 2 while, for 6 target GDT_TS deteriorated compared with that calculated for predictions without the SAXS data, partly because of assuming a wrong multimeric state (for Ts866) or because the crystal conformation was more compact than the solution conformation (for Ts942). Particularly good results were obtained for Ts909, in which use of SAXS data resulted in the selection of a correctly packed trimer and, subsequently, increased the GDT_TS of monomer prediction. It was found that running simulations with correct oligomeric state is essential for the success in SAXS-data-assisted prediction. © 2017 Wiley Periodicals, Inc.

Biological Small Angle Scattering: Techniques, Strategies and Tips

Energy Technology Data Exchange (ETDEWEB)

Chaudhuri, Barnali [University at Buffalo (SUNY); Muñoz, Inés G. [Centro Nacional de Investigaciones Oncológicas Madrid, Madrid, Spain; Urban, Volker S. [ORNL; Qian, Shuo [ORNL

2017-12-01

This book provides a clear, comprehensible and up-to-date description of how Small Angle Scattering (SAS) can help structural biology researchers. SAS is an efficient technique that offers structural information on how biological macromolecules behave in solution. SAS provides distinct and complementary data for integrative structural biology approaches in combination with other widely used probes, such as X-ray crystallography, Nuclear magnetic resonance, Mass spectrometry and Cryo-electron Microscopy. The development of brilliant synchrotron small-angle X-ray scattering (SAXS) beam lines has increased the number of researchers interested in solution scattering. SAS is especially useful for studying conformational changes in proteins, highly flexible proteins, and intrinsically disordered proteins. Small-angle neutron scattering (SANS) with neutron contrast variation is ideally suited for studying multi-component assemblies as well as membrane proteins that are stabilized in surfactant micelles or vesicles. SAS is also used for studying dynamic processes of protein fibrillation in amyloid diseases, and pharmaceutical drug delivery. The combination with size-exclusion chromatography further increases the range of SAS applications.The book is written by leading experts in solution SAS methodologies. The principles and theoretical background of various SAS techniques are included, along with practical aspects that range from sample preparation to data presentation for publication. Topics covered include techniques for improving data quality and analysis, as well as different scientific applications of SAS. With abundant illustrations and practical tips, we hope the clear explanations of the principles and the reviews on the latest progresses will serve as a guide through all aspects of biological solution SAS.The scope of this book is particularly relevant for structural biology researchers who are new to SAS. Advanced users of the technique will find it helpful for

Characterization of Nanocellulose Using Small-Angle Neutron, X-ray, and Dynamic Light Scattering Techniques.

Science.gov (United States)

Mao, Yimin; Liu, Kai; Zhan, Chengbo; Geng, Lihong; Chu, Benjamin; Hsiao, Benjamin S

2017-02-16

Nanocellulose extracted from wood pulps using TEMPO (2,2,6,6-tetramethylpiperidine-1-oxyl radical)-mediated oxidation and sulfuric acid hydrolysis methods was characterized by small-angle neutron scattering (SANS), small-angle X-ray scattering (SAXS), and dynamic light scattering (DLS) techniques. The dimensions of this nanocellulose (TEMPO-oxidized cellulose nanofiber (TOCN) and sulfuric acid hydrolyzed cellulose nanocrystal (SACN)) revealed by the different scattering methods were compared with those characterized by transmission electron microscopy (TEM). The SANS and SAXS data were analyzed using a parallelepiped-based form factor. The width and thickness of the nanocellulose cross section were ∼8 and ∼2 nm for TOCN and ∼20 and ∼3 nm for SACN, respectively, where the fitting results from SANS and SAXS profiles were consistent with each other. DLS was carried out under both the V V mode with the polarizer and analyzer parallel to each other and the H V mode having them perpendicular to each other. Using rotational and translational diffusion coefficients obtained under the H V mode yielded a nanocellulose length qualitatively consistent with that observed by TEM, whereas the length derived by the translational diffusion coefficient under the V V mode appeared to be overestimated.

One-component solution system to prepare nanometric anatase TiO2

International Nuclear Information System (INIS)

Trung, Tran; Ha, Chang-Sik

2004-01-01

A novel one-pot synthesis route was proposed to prepare nanometric anatase TiO 2 using trichloroethylene as reaction medium, which may have great advantage over multicomponent solution systems when TiO 2 is used as a reinforcing filler for polymers dissolved in trichloroethylene. The anatase TiO 2 nanoparticles were characterized using X-ray diffraction (XRD), scanning electron microscopy and small-angle X-ray scattering (SAXS). It was found that the diameters of TiO 2 nanoparticles are in the range from 5 to 13 nm

Mineral crystal alignment in mineralized fracture callus determined by 3D small-angle X-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Liu Yifei; Manjubala, Inderchand; Fratzl, Peter [Department of Biomaterials, Max Planck Institute of Colloids and Interfaces, 14424 Potsdam (Germany); Roschger, Paul [4th Medical Department, Ludwig Boltzmann Institute of Osteology at Hanusch Hospital of WGKK and AUVA Trauma Centre Meidling, 1140 Vienna (Austria); Schell, Hanna; Duda, Georg N, E-mail: fratzl@mpikg.mpg.d [Julius Wolff Institut and Center for Musculoskeletal Surgery, Charite- University Medicine Berlin, Augustenburger Platz 1, 13353 Berlin (Germany)

2010-10-01

Callus tissue formed during bone fracture healing is a mixture of different tissue types as revealed by histological analysis. But the structural characteristics of mineral crystals within the healing callus are not well known. Since two-dimensional (2D) scanning small-angle X-ray scattering (sSAXS) patterns showed that the size and orientation of callus crystals vary both spatially and temporally [1] and 2D electron microscopic analysis implies an anisotropic property of the callus morphology, the mineral crystals within the callus are also expected to vary in size and orientation in 3D. Three-dimensional small-angle X-ray scattering (3D SAXS), which combines 2D SAXS patterns collected at different angles of sample tilting, has been previously applied to investigate bone minerals in horse radius [2] and oim/oim mouse femur/tibia [3]. We implement a similar 3D SAXS method but with a different way of data analysis to gather information on the mineral alignment in fracture callus. With the proposed accurate yet fast assessment of 3D SAXS information, it was shown that the plate shaped mineral particles in the healing callus were aligned in groups with their predominant orientations occurring as a fiber texture.

Mineral crystal alignment in mineralized fracture callus determined by 3D small-angle X-ray scattering

International Nuclear Information System (INIS)

Liu Yifei; Manjubala, Inderchand; Fratzl, Peter; Roschger, Paul; Schell, Hanna; Duda, Georg N

2010-01-01

Callus tissue formed during bone fracture healing is a mixture of different tissue types as revealed by histological analysis. But the structural characteristics of mineral crystals within the healing callus are not well known. Since two-dimensional (2D) scanning small-angle X-ray scattering (sSAXS) patterns showed that the size and orientation of callus crystals vary both spatially and temporally [1] and 2D electron microscopic analysis implies an anisotropic property of the callus morphology, the mineral crystals within the callus are also expected to vary in size and orientation in 3D. Three-dimensional small-angle X-ray scattering (3D SAXS), which combines 2D SAXS patterns collected at different angles of sample tilting, has been previously applied to investigate bone minerals in horse radius [2] and oim/oim mouse femur/tibia [3]. We implement a similar 3D SAXS method but with a different way of data analysis to gather information on the mineral alignment in fracture callus. With the proposed accurate yet fast assessment of 3D SAXS information, it was shown that the plate shaped mineral particles in the healing callus were aligned in groups with their predominant orientations occurring as a fiber texture.

Study of macromolecules of biological interest by x-ray scattering

International Nuclear Information System (INIS)

Beltran, J.R.

1987-08-01

A brief review of the SAXS theory and experimental is presented. Solutions of crotamine, crotoxine, phospholipase and crotapotine are studied in several concentrations, extrapolated to infinite dilution and the results obtained are presented. The general shape of these proteins were also evaluated taking in consideration the relationships between the respective surface areas and volumes. A model was then devised taking into account the information available relative to aminoacid sequence, predicted secondary structure and spectroscopic data and its P(r) was calculated using the MULTIBODY program (Glatter (1980)). The P(r) curve is this way obtained showed a considerable agreement with the P(r) obtained resing the scattering curve. (author)

Mapping of unfolding states of integral helical membrane proteins by GPS-NMR and scattering techniques

DEFF Research Database (Denmark)

Calcutta, Antonello; Jessen, Christian M; Behrens, Manja Annette

2012-01-01

induced by unfolding of an integral membrane protein, namely TFE-induced unfolding of KcsA solubilized by the n-dodecyl ß-d-maltoside (DDM) surfactant is investigated by the recently introduced GPS-NMR (Global Protein folding State mapping by multivariate NMR) (Malmendal et al., PlosONE 5, e10262 (2010......)) along with dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS). GPS-NMR is used as a tool for fast analysis of the protein unfolding processes upon external perturbation, and DLS and SAXS are used for further structural characterization of the unfolding states. The combination allows...

Structure Study of Cellulose Fibers Wet-Spun from Environmentally Friendly NaOH/Urea Aqueous Solutions

Energy Technology Data Exchange (ETDEWEB)

Chen,X.; Burger, C.; Wan, F.; Zhang, J.; Rong, L.; Hsiao, B.; Chu, B.; Cai, J.; Zhang, L.

2007-01-01

In this study, structure changes of regenerated cellulose fibers wet-spun from a cotton linter pulp (degree of polymerization {approx}620) solution in an NaOH/urea solvent under different conditions were investigated by simultaneous synchrotron wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS). WAXD results indicated that the increase in flow rate during spinning produced a better crystal orientation and a higher degree of crystallinity, whereas a 2-fold increase in draw ratio only affected the crystal orientation. When coagulated in a H{sub 2}SO{sub 4}/Na{sub 2}SO{sub 4} aqueous solution at 15 {sup o}C, the regenerated fibers exhibited the highest crystallinity and a crystal orientation comparable to that of commercial rayon fibers by the viscose method. SAXS patterns exhibited a pair of meridional maxima in all regenerated cellulose fibers, indicating the existence of a lamellar structure. A fibrillar superstructure was observed only at higher flow rates (>20 m/min). The conformation of cellulose molecules in NaOH/urea aqueous solution was also investigated by static and dynamic light scattering. It was found that cellulose chains formed aggregates with a radius of gyration, R{sub g}, of about 232 nm and an apparent hydrodynamic radius, R{sub h}, of about 172 nm. The NaOH/urea solvent system is low-cost and environmentally friendly, which may offer an alternative route to replace more hazardous existing methods for the production of regenerated cellulose fibers.

Solution and crystallographic structures of the central region of the phosphoprotein from human metapneumovirus.

Directory of Open Access Journals (Sweden)

Cedric Leyrat

Full Text Available Human metapneumovirus (HMPV of the family Paramyxoviridae is a major cause of respiratory illness worldwide. Phosphoproteins (P from Paramyxoviridae are essential co-factors of the viral RNA polymerase that form tetramers and possess long intrinsically disordered regions (IDRs. We located the central region of HMPV P (P(ced which is involved in tetramerization using disorder analysis and modeled its 3D structure ab initio using Rosetta fold-and-dock. We characterized the solution-structure of P(ced using small angle X-ray scattering (SAXS and carried out direct fitting to the scattering data to filter out incorrect models. Molecular dynamics simulations (MDS and ensemble optimization were employed to select correct models and capture the dynamic character of P(ced. Our analysis revealed that oligomerization involves a compact central core located between residues 169-194 (P(core, that is surrounded by flexible regions with α-helical propensity. We crystallized this fragment and solved its structure at 3.1 Å resolution by molecular replacement, using the folded core from our SAXS-validated ab initio model. The RMSD between modeled and experimental tetramers is as low as 0.9 Å, demonstrating the accuracy of the approach. A comparison of the structure of HMPV P to existing mononegavirales P(ced structures suggests that P(ced evolved under weak selective pressure. Finally, we discuss the advantages of using SAXS in combination with ab initio modeling and MDS to solve the structure of small, homo-oligomeric protein complexes.

Small-angle X-ray scattering at high brilliance european synchrotrons for biotechnology and nano-technology

International Nuclear Information System (INIS)

Svergun, D.; Malfois, M.; Svergun, D.; Douka, M.; Riekel, Ch.; Perez, J.; Roessle, M.; Amenitsch, H.; Gunter Grossman, J.; Vestergaard, B.; Receveur-Brechot, V.; Roth, St.V.; Ferrari, E.

2007-01-01

Different issues such as micro-fluidic devices for SAXS (small-angle X-ray diffraction), the use of electro-spray and ion trapping for SAXS in the gas phase, the study of flexible and disordered proteins through SAXS, the time-resolved SAXS studies in solution, or the study of nano-structured soft materials, were addressed in this workshop. This document gathers the transparencies of the presentations

Small-angle X-ray scattering at high brilliance european synchrotrons for biotechnology and nano-technology

Energy Technology Data Exchange (ETDEWEB)

Svergun, D.; Malfois, M. [EMBL c/o DESY, Hamburg (Germany); Svergun, D. [Institute of Crystallography, Russian Academy of Sciences, Moscow (Russian Federation); Douka, M. [Commission Europeenne, DG III, Bruxelles (Belgium); Riekel, Ch. [European Synchrotron Radiation Facility (ESRF), 38 - Grenoble (France); Perez, J. [Soleil, 91 - Saclay (France); Roessle, M. [European Molecular Biology Laboratory (EMBL), 38 - Grenoble (France); Amenitsch, H. [IBN/Elettra (Germany); Gunter Grossman, J. [Daresbury Synchrotron Radiation Source (SRS) (United Kingdom); Vestergaard, B. [University of Pharmaceutical Sciences, Copenhagen (Denmark); Receveur-Brechot, V. [Centre National de la Recherche Scientifique (CNRS/AFMB), 13 - Marseille (France); Roth, St.V. [Deutsches Elektronen Synchrotron (HASYLAB), Hamburg (Germany); Ferrari, E. [National Institute for the Physics of Matter (CNR-INFM), Trieste (Italy)

2007-07-01

Different issues such as micro-fluidic devices for SAXS (small-angle X-ray diffraction), the use of electro-spray and ion trapping for SAXS in the gas phase, the study of flexible and disordered proteins through SAXS, the time-resolved SAXS studies in solution, or the study of nano-structured soft materials, were addressed in this workshop. This document gathers the transparencies of the presentations.

Study on the conformal variations of bovine and human serum albumin in solution using small angle X-ray scattering

International Nuclear Information System (INIS)

Olivieri, Johnny Rizzieri.

1992-01-01

It is reported a Small Angle X-Ray Scattering (SAXS) study of BSA (Bovine Serum Albumin) and HSA (Human Serum Albumin) on pH between 2.5 and 7.0. The measured scattering intensities, normalized in relation to incident beam, exposition time and scattering due to solvent and capillary, and corrected due to concentration and beam shape effects, have shown a strong dependence of the protein shape with pH for both albumins. It was found that the radius of gyration varies between 26.7 and 35 A, and the analyses of the distance distribution function. P(r), indicated that these proteins undergoes conformational changes with pH. Different theoretical shapes have been proposed and analysed comparing the computed P(r) function generated from the models with the experimental P(r). A large variety of shapes were found in both proteins, indicating that BSA and HSA are very flexibility macromolecules. (author). 60 refs., 49 figs., 7 tabs

SAXS Combined with UV-vis Spectroscopy and QELS: Accurate Characterization of Silver Sols Synthesized in Polymer Matrices.

Science.gov (United States)

Bulavin, Leonid; Kutsevol, Nataliya; Chumachenko, Vasyl; Soloviov, Dmytro; Kuklin, Alexander; Marynin, Andrii

2016-12-01

The present work demonstrates a validation of small-angle X-ray scattering (SAXS) combining with ultra violet and visible (UV-vis) spectroscopy and quasi-elastic light scattering (QELS) analysis for characterization of silver sols synthesized in polymer matrices. Polymer matrix internal structure and polymer chemical nature actually controlled the sol size characteristics. It was shown that for precise analysis of nanoparticle size distribution these techniques should be used simultaneously. All applied methods were in good agreement for the characterization of size distribution of small particles (less than 60 nm) in the sols. Some deviations of the theoretical curves from the experimental ones were observed. The most probable cause is that nanoparticles were not entirely spherical in form.

Semi-analytical solution to arbitrarily shaped beam scattering

Science.gov (United States)

Wang, Wenjie; Zhang, Huayong; Sun, Yufa

2017-07-01

Based on the field expansions in terms of appropriate spherical vector wave functions and the method of moments scheme, an exact semi-analytical solution to the scattering of an arbitrarily shaped beam is given. For incidence of a Gaussian beam, zero-order Bessel beam and Hertzian electric dipole radiation, numerical results of the normalized differential scattering cross section are presented to a spheroid and a circular cylinder of finite length, and the scattering properties are analyzed concisely.

A preliminary study of breast cancer diagnosis using laboratory based small angle x-ray scattering

Science.gov (United States)

Round, A. R.; Wilkinson, S. J.; Hall, C. J.; Rogers, K. D.; Glatter, O.; Wess, T.; Ellis, I. O.

2005-09-01

Breast tissue collected from tumour samples and normal tissue from bi-lateral mastectomy procedures were examined using small angle x-ray scattering. Previous work has indicated that breast tissue disease diagnosis could be performed using small angle x-ray scattering (SAXS) from a synchrotron radiation source. The technique would be more useful to health services if it could be made to work using a conventional x-ray source. Consistent and reliable differences in x-ray scatter distributions were observed between samples from normal and tumour tissue samples using the laboratory based 'SAXSess' system. Albeit from a small number of samples, a sensitivity of 100% was obtained. This result encourages us to pursue the implementation of SAXS as a laboratory based diagnosis technique.

A preliminary study of breast cancer diagnosis using laboratory based small angle x-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Round, A R [Daresbury Laboratories, Warrington, WA4 4AD (United Kingdom); Wilkinson, S J [Daresbury Laboratories, Warrington, WA4 4AD (United Kingdom); Hall, C J [Daresbury Laboratories, Warrington, WA4 4AD (United Kingdom); Rogers, K D [Department of Materials and Medical Sciences, Cranfield University, Swindon, SN6 8LA (United Kingdom); Glatter, O [Department of Chemistry, University of Graz (Austria); Wess, T [School of Optometry and Vision Sciences, Cardiff University, Cardiff CF10 3NB, Wales (United Kingdom); Ellis, I O [Nottingham City Hospital, Nottingham (United Kingdom)

2005-09-07

Breast tissue collected from tumour samples and normal tissue from bi-lateral mastectomy procedures were examined using small angle x-ray scattering. Previous work has indicated that breast tissue disease diagnosis could be performed using small angle x-ray scattering (SAXS) from a synchrotron radiation source. The technique would be more useful to health services if it could be made to work using a conventional x-ray source. Consistent and reliable differences in x-ray scatter distributions were observed between samples from normal and tumour tissue samples using the laboratory based 'SAXSess' system. Albeit from a small number of samples, a sensitivity of 100% was obtained. This result encourages us to pursue the implementation of SAXS as a laboratory based diagnosis technique.

A preliminary study of breast cancer diagnosis using laboratory based small angle x-ray scattering

International Nuclear Information System (INIS)

Round, A R; Wilkinson, S J; Hall, C J; Rogers, K D; Glatter, O; Wess, T; Ellis, I O

2005-01-01

Breast tissue collected from tumour samples and normal tissue from bi-lateral mastectomy procedures were examined using small angle x-ray scattering. Previous work has indicated that breast tissue disease diagnosis could be performed using small angle x-ray scattering (SAXS) from a synchrotron radiation source. The technique would be more useful to health services if it could be made to work using a conventional x-ray source. Consistent and reliable differences in x-ray scatter distributions were observed between samples from normal and tumour tissue samples using the laboratory based 'SAXSess' system. Albeit from a small number of samples, a sensitivity of 100% was obtained. This result encourages us to pursue the implementation of SAXS as a laboratory based diagnosis technique

A posteriori determination of the useful data range for small-angle scattering experiments on dilute monodisperse systems.

Science.gov (United States)

Konarev, Petr V; Svergun, Dmitri I

2015-05-01

Small-angle X-ray and neutron scattering (SAXS and SANS) experiments on solutions provide rapidly decaying scattering curves, often with a poor signal-to-noise ratio, especially at higher angles. On modern instruments, the noise is partially compensated for by oversampling, thanks to the fact that the angular increment in the data is small compared with that needed to describe adequately the local behaviour and features of the scattering curve. Given a (noisy) experimental data set, an important question arises as to which part of the data still contains useful information and should be taken into account for the interpretation and model building. Here, it is demonstrated that, for monodisperse systems, the useful experimental data range is defined by the number of meaningful Shannon channels that can be determined from the data set. An algorithm to determine this number and thus the data range is developed, and it is tested on a number of simulated data sets with various noise levels and with different degrees of oversampling, corresponding to typical SAXS/SANS experiments. The method is implemented in a computer program and examples of its application to analyse the experimental data recorded under various conditions are presented. The program can be employed to discard experimental data containing no useful information in automated pipelines, in modelling procedures, and for data deposition or publication. The software is freely accessible to academic users.

A new small-angle X-ray scattering set-up on the crystallography beamline I711 at MAX-lab

DEFF Research Database (Denmark)

Knaapila, M.; Svensson, C.; Barauskas, J.

2009-01-01

A small-angle X-ray scattering (SAXS) set-up has recently been developed at beamline I711 at the MAX II storage ring in Lund (Sweden). An overview of the required modifications is presented here together with a number of application examples. The accessible q range in a SAXS experiment is 0.009-0...

Six Years of Gamma Ray Burst Observations with BeppoSAX

OpenAIRE

Frontera, Filippo

2004-01-01

I give a summary of the prompt X-/gamma-ray detections of Gamma Ray Bursts (GRBs) with the BeppoSAX satellite and discuss some significant results obtained from the study of the prompt emission of these GRBs obtained with the BeppoSAX Gamma Ray Burst Monitor and Wide Field Cameras.

In situ SAXS experiment during DNA and liposome complexation

Energy Technology Data Exchange (ETDEWEB)

Gasperini, A.A.; Cavalcanti, L.P. [Laboratorio Nacional de Luz Sincrotron (LNLS), Campinas, SP (Brazil); Balbino, T.A.; Torre, L.G. de la [Universidade Estadual de Campinas (UNICAMP), SP (Brazil); Oliveira, C.L.P. [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil)

2012-07-01

Full text: Gene therapy is an exciting research area that allows the treatment of different diseases. Basically, an engineered DNA that codes a protein is the therapeutic drug that has to be delivered to the cell nucleus. After that, the DNA transfection process allows the protein production using the cell machinery. However, the efficient delivery needs DNA protection against nucleases and interstitial fluids. In this context, the use of cationic liposome/DNA complexes is a promising strategy for non-viral gene therapy. Liposomes are lipid systems that self-aggregate in bilayers and the use of cationic lipids allows the electrostatic complexation with DNA. In this work, we used SAXS technique to study the complexation kinetics between cationic liposomes and plasmid DNA and evaluate the liposome structural modifications in the presence of DNA. Liposomes were prepared according to [1] using as plasmid DNA vector model a modified version of pVAX1-GFP with luciferase as reporter gene [2]. The complexation was promoted in a SAXS sample holder containing a microchannel to get access to the compartment between two mica windows where the X-ray beam could cross through [3]. We obtained in situ complexation using such sample holder coupled to a fed-batch reactor through a peristaltic pump. The scattering curves were recorded each 30 seconds during the cycles. The DNA was added until a certain final ratio between surface charges previously determined. We studied the form and structure factor model for the liposome bilayer to fit the scattering curves [4]. Structural information such as the bilayer electronic density profiles, number of bilayers and fluidity were determined as a function of the complexation with DNA. These differences can reflect in singular in vitro and in vivo effects. [1] L. G. de la Torre et al. Colloids and Surfaces B: Biointerfaces, 73, 175 (2009) [2] A. R. Azzoni et al. The Journal of Gene Medicine, 9, 392 (2007) [3] L. P. Cavalcanti et al. Review of

Markov chain solution of photon multiple scattering through turbid slabs.

Science.gov (United States)

Lin, Ying; Northrop, William F; Li, Xuesong

2016-11-14

This work introduces a Markov Chain solution to model photon multiple scattering through turbid slabs via anisotropic scattering process, i.e., Mie scattering. Results show that the proposed Markov Chain model agree with commonly used Monte Carlo simulation for various mediums such as medium with non-uniform phase functions and absorbing medium. The proposed Markov Chain solution method successfully converts the complex multiple scattering problem with practical phase functions into a matrix form and solves transmitted/reflected photon angular distributions by matrix multiplications. Such characteristics would potentially allow practical inversions by matrix manipulation or stochastic algorithms where widely applied stochastic methods such as Monte Carlo simulations usually fail, and thus enable practical diagnostics reconstructions such as medical diagnosis, spray analysis, and atmosphere sciences.

Combining NMR and small angle X-ray and neutron scattering in the structural analysis of a ternary protein-RNA complex

International Nuclear Information System (INIS)

Hennig, Janosch; Wang, Iren; Sonntag, Miriam; Gabel, Frank; Sattler, Michael

2013-01-01

Many processes in the regulation of gene expression and signaling involve the formation of protein complexes involving multi-domain proteins. Individual domains that mediate protein-protein and protein-nucleic acid interactions are typically connected by flexible linkers, which contribute to conformational dynamics and enable the formation of complexes with distinct binding partners. Solution techniques are therefore required for structural analysis and to characterize potential conformational dynamics. Nuclear magnetic resonance spectroscopy (NMR) provides such information but often only sparse data are obtained with increasing molecular weight of the complexes. It is therefore beneficial to combine NMR data with additional structural restraints from complementary solution techniques. Small angle X-ray/neutron scattering (SAXS/SANS) data can be efficiently combined with NMR-derived information, either for validation or by providing additional restraints for structural analysis. Here, we show that the combination of SAXS and SANS data can help to refine structural models obtained from data-driven docking using HADDOCK based on sparse NMR data. The approach is demonstrated with the ternary protein-protein-RNA complex involving two RNA recognition motif (RRM) domains of Sex-lethal, the N-terminal cold shock domain of Upstream-to-N-Ras, and msl-2 mRNA. Based on chemical shift perturbations we have mapped protein-protein and protein-RNA interfaces and complemented this NMR-derived information with SAXS data, as well as SANS measurements on subunit-selectively deuterated samples of the ternary complex. Our results show that, while the use of SAXS data is beneficial, the additional combination with contrast variation in SANS data resolves remaining ambiguities and improves the docking based on chemical shift perturbations of the ternary protein-RNA complex.

Combining NMR and small angle X-ray and neutron scattering in the structural analysis of a ternary protein-RNA complex

Energy Technology Data Exchange (ETDEWEB)

Hennig, Janosch; Wang, Iren; Sonntag, Miriam [Institute of Structural Biology, Helmholtz Zentrum Muenchen (Germany); Gabel, Frank [Extremophiles and Large Molecular Assemblies Group (ELMA), Institut de Biologie Structurale (IBS) CEA-CNRS-UJF (France); Sattler, Michael, E-mail: sattler@helmholtz-muenchen.de [Institute of Structural Biology, Helmholtz Zentrum Muenchen (Germany)

2013-05-15

Many processes in the regulation of gene expression and signaling involve the formation of protein complexes involving multi-domain proteins. Individual domains that mediate protein-protein and protein-nucleic acid interactions are typically connected by flexible linkers, which contribute to conformational dynamics and enable the formation of complexes with distinct binding partners. Solution techniques are therefore required for structural analysis and to characterize potential conformational dynamics. Nuclear magnetic resonance spectroscopy (NMR) provides such information but often only sparse data are obtained with increasing molecular weight of the complexes. It is therefore beneficial to combine NMR data with additional structural restraints from complementary solution techniques. Small angle X-ray/neutron scattering (SAXS/SANS) data can be efficiently combined with NMR-derived information, either for validation or by providing additional restraints for structural analysis. Here, we show that the combination of SAXS and SANS data can help to refine structural models obtained from data-driven docking using HADDOCK based on sparse NMR data. The approach is demonstrated with the ternary protein-protein-RNA complex involving two RNA recognition motif (RRM) domains of Sex-lethal, the N-terminal cold shock domain of Upstream-to-N-Ras, and msl-2 mRNA. Based on chemical shift perturbations we have mapped protein-protein and protein-RNA interfaces and complemented this NMR-derived information with SAXS data, as well as SANS measurements on subunit-selectively deuterated samples of the ternary complex. Our results show that, while the use of SAXS data is beneficial, the additional combination with contrast variation in SANS data resolves remaining ambiguities and improves the docking based on chemical shift perturbations of the ternary protein-RNA complex.

Watching Nanoparticles Form: An In Situ (Small-/Wide-Angle X-ray Scattering/Total Scattering) Study of the Growth of Yttria-Stabilised Zirconia in Supercritical Fluids

DEFF Research Database (Denmark)

Tyrsted, Christoffer; Pauw, Brian; Jensen, Kirsten Marie Ørnsbjerg

2012-01-01

Understanding nanoparticle formation reactions requires multitechnique in situ characterisation, since no single characterisation technique provides adequate information. Here, the first combined small-angle X-ray scattering (SAXS)/wide-angle X-ray scattering (WAXS)/total-scattering study of nano...... of nanoparticle formation is presented. We report on the formation and growth of yttria-stabilised zirconia (YSZ) under the extreme conditions of supercritical methanol for particles with Y2O3 equivalent molar fractions of 0, 4, 8, 12 and 25%....

SAXS Study of Sterically Stabilized Lipid Nanocarriers Functionalized by DNA

Science.gov (United States)

Angelov, Borislav; Angelova, Angelina; Filippov, Sergey; Karlsson, Göran; Terrill, Nick; Lesieur, Sylviane; Štěpánek, Petr

2012-03-01

The structure of novel spontaneously self-assembled plasmid DNA/lipid complexes is investigated by means of synchrotron radiation small-angle X-ray scattering (SAXS) and Cryo-TEM imaging. Liquid crystalline (LC) hydrated lipid systems are prepared using the non-ionic lipids monoolein and DOPE-PEG2000 and the cationic amphiphile CTAB. The employed plasmid DNA (pDNA) is encoding for the human protein brain-derived neurotrophic factor (BDNF). A coexistence of nanoparticulate objects with different LC inner organizations is established. A transition from bicontinuous membrane sponges, cubosome intermediates and unilamelar liposomes to multilamellar vesicles, functionalized by pDNA, is favoured upon binding and compaction of pBDNF onto the cationic PEGylated lipid nanocarriers. The obtained sterically stabilized multicompartment nanoobjects, with confined supercoiled plasmid DNA (pBDNF), are important in the context of multicompartment lipid nanocarriers of interest for gene therapy of neurodegenerative diseases.

SAXS Study of Sterically Stabilized Lipid Nanocarriers Functionalized by DNA

International Nuclear Information System (INIS)

Angelov, Borislav; Filippov, Sergey; Štepánek, Petr; Angelova, Angelina; Lesieur, Sylviane; Karlsson, Göran; Terrill, Nick

2012-01-01

The structure of novel spontaneously self-assembled plasmid DNA/lipid complexes is investigated by means of synchrotron radiation small-angle X-ray scattering (SAXS) and Cryo-TEM imaging. Liquid crystalline (LC) hydrated lipid systems are prepared using the non-ionic lipids monoolein and DOPE-PEG 2000 and the cationic amphiphile CTAB. The employed plasmid DNA (pDNA) is encoding for the human protein brain-derived neurotrophic factor (BDNF). A coexistence of nanoparticulate objects with different LC inner organizations is established. A transition from bicontinuous membrane sponges, cubosome intermediates and unilamelar liposomes to multilamellar vesicles, functionalized by pDNA, is favoured upon binding and compaction of pBDNF onto the cationic PEGylated lipid nanocarriers. The obtained sterically stabilized multicompartment nanoobjects, with confined supercoiled plasmid DNA (pBDNF), are important in the context of multicompartment lipid nanocarriers of interest for gene therapy of neurodegenerative diseases.

Chandra and XMM-Newton observations of the low-luminosity X-ray pulsators SAX J1324.4−6200 and SAX J1452.8−5949

NARCIS (Netherlands)

Kaur, R.; Wijnands, R.; Patruno, A.; Testa, V.; Israel, G.; Degenaar, N.; Paul, B.; Kumar, B.

2009-01-01

We present results from our Chandra and XMM-Newton observations of two low-luminosity X-ray pulsators SAX J1324.4-6200 and SAX J1452.8-5949 which have spin periods of 172 and 437 s, respectively. The XMM-Newton spectra for both sources can be fitted well with a simple power-law model of photon

Electron enhanced Raman scattering and its applications in solution chemistry

International Nuclear Information System (INIS)

Yui, Hiroharu

2007-01-01

The present review describes a new enhancement technique for Raman scattering in aqueous solutions. Raman scattering spectroscopy has an inherent ability to distinguish between molecules with great similarity and provides useful information on local physical and chemical environments at their functional groups' level. Since the Raman scattering signals from water molecules are quite weak, Raman spectroscopy has great advantage for detection or discrimination of a trace amount of analytes in aqueous environments. However, Raman scattering cross-sections are inherently small and it generally requires high power excitation and long acquisition times to obtain high-quality Raman spectra. These conditions create disadvantages for the analyses for living cells and real-time monitoring for environmental analyses. Here, I describe a new Raman enhancement technique, namely electron enhanced Raman scattering (EERS)', where artificially generated electrons additionally affect the polarizability of target molecular systems and enhance their inherent Raman cross-section. Principles of the EERS and its applications to aqueous solution are presented. (author)

Innovative High-Throughput SAXS Methodologies Based on Photonic Lab-on-a-Chip Sensors: Application to Macromolecular Studies.

Science.gov (United States)

Rodríguez-Ruiz, Isaac; Radajewski, Dimitri; Charton, Sophie; Phamvan, Nhat; Brennich, Martha; Pernot, Petra; Bonneté, Françoise; Teychené, Sébastien

2017-06-02

The relevance of coupling droplet-based Photonic Lab-on-a-Chip (PhLoC) platforms and Small-Angle X-Ray Scattering (SAXS) technique is here highlighted for the performance of high throughput investigations, related to the study of protein macromolecular interactions. With this configuration, minute amounts of sample are required to obtain reliable statistical data. The PhLoC platforms presented in this work are designed to allow and control an effective mixing of precise amounts of proteins, crystallization reagents and buffer in nanoliter volumes, and the subsequent generation of nanodroplets by means of a two-phase flow. Spectrophotometric sensing permits a fine control on droplet generation frequency and stability as well as on concentration conditions, and finally the droplet flow is synchronized to perform synchrotron radiation SAXS measurements in individual droplets (each one acting as an isolated microreactor) to probe protein interactions. With this configuration, droplet physic-chemical conditions can be reproducibly and finely tuned, and monitored without cross-contamination, allowing for the screening of a substantial number of saturation conditions with a small amount of biological material. The setup was tested and validated using lysozyme as a model of study. By means of SAXS experiments, the proteins gyration radius and structure envelope were calculated as a function of protein concentration. The obtained values were found to be in good agreement with previously reported data, but with a dramatic reduction of sample volume requirements compared to studies reported in the literature.

Combination of Microfluidics with SAXS for the investigation of pharmaceutical formulations

DEFF Research Database (Denmark)

Ghazal, Aghiad

Due to the latest advancements in microfluidics and synchrotron facilities, researchers started exploring the possibility of harnessing the benefits of combining both fields of science to address questions that were deemed unanswerable. Moreover, this combination made experiments that were believed......-ray inspired us to explore interesting nanoparticles that have been gaining interest in the recent years for drug delivery applications and bio-imaging. These drug nanocarriers are superior in terms of their efficiency in solubilizing various drugs and may help in controlling their release. They are lipid...... of efficient tools to investigate them thoroughly. Therefore, we became enthusiastic about performing mixing experiments on these nanoparticles using microfluidics while performing in situ characterization using synchrotron small angle X-ray scattering (SAXS). We were able to locate the time range at which...

Difference structures from time-resolved small-angle and wide-angle x-ray scattering

Science.gov (United States)

Nepal, Prakash; Saldin, D. K.

2018-05-01

Time-resolved small-angle x-ray scattering/wide-angle x-ray scattering (SAXS/WAXS) is capable of recovering difference structures directly from difference SAXS/WAXS curves. It does so by means of the theory described here because the structural changes in pump-probe detection in a typical time-resolved experiment are generally small enough to be confined to a single residue or group in close proximity which is identified by a method akin to the difference Fourier method of time-resolved crystallography. If it is assumed, as is usual with time-resolved structures, that the moved atoms lie within the residue, the 100-fold reduction in the search space (assuming a typical protein has about 100 residues) allows the exaction of the structure by a simulated annealing algorithm with a huge reduction in computing time and leads to a greater resolution by varying the positions of atoms only within that residue. This reduction in the number of potential moved atoms allows us to identify the actual motions of the individual atoms. In the case of a crystal, time-resolved calculations are normally performed using the difference Fourier method, which is, of course, not directly applicable to SAXS/WAXS. The method developed in this paper may be thought of as a substitute for that method which allows SAXS/WAXS (and hence disordered molecules) to also be used for time-resolved structural work.

Simulated x-ray scattering of protein solutions using explicit-solvent models

International Nuclear Information System (INIS)

Park, Sanghyun; Bardhan, Jaydeep P.; Makowski, Lee; Roux, Benoit

2009-01-01

X-ray solution scattering shows new promise for the study of protein structures, complementing crystallography and nuclear magnetic resonance. In order to realize the full potential of solution scattering, it is necessary to not only improve experimental techniques but also develop accurate and efficient computational schemes to relate atomistic models to measurements. Previous computational methods, based on continuum models of water, have been unable to calculate scattering patterns accurately, especially in the wide-angle regime which contains most of the information on the secondary, tertiary, and quaternary structures. Here we present a novel formulation based on the atomistic description of water, in which scattering patterns are calculated from atomic coordinates of protein and water. Without any empirical adjustments, this method produces scattering patterns of unprecedented accuracy in the length scale between 5 and 100 A, as we demonstrate by comparing simulated and observed scattering patterns for myoglobin and lysozyme.

On-Going Bentonite Pore Water Studies by NMR and SAXS

International Nuclear Information System (INIS)

Carlsson, Torbjoern; Muurinen, Arto; Root, Andrew

2013-01-01

Compacted water-saturated MX-80 bentonite is presently being studied by SAXS and NMR in order to quantify the major pore water phases in the bentonite. The SAXS and NMR measurements gave very similar results indicating that the pore water is mainly distributed between two major phases (interlayer and non-interlayer water) and also indicate how these phases depend on the bentonite dry density. The results from the SAXS and NMR studies at VTT indicate the same thing: - The pore water in water-saturated compacted (?dry = 0.7-1.6 g/cm 3 ) bentonite is divided into two main phases: interlayer water and non-interlayer water. - The amounts of these pore water phases can be determined quantitatively with the above methods. (authors)

Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

DEFF Research Database (Denmark)

Stovgaard, Kasper; Andreetta, Christian; Ferkinghoff-Borg, Jesper

2010-01-01

, which is paramount for structure determination based on statistical inference. Results: We present a method for the efficient calculation of accurate SAXS curves based on the Debye formula and a set of scattering form factors for dummy atom representations of amino acids. Such a method avoids......DBN. This resulted in a significant improvement in the decoy recognition performance. In conclusion, the presented method shows great promise for use in statistical inference of protein structures from SAXS data....

A novel application of small-angle scattering techniques: Quality assurance testing of virus quantification technology

International Nuclear Information System (INIS)

Kuzmanovic, Deborah A.; Elashvili, Ilya; O'Connell, Catherine; Krueger, Susan

2008-01-01

Small-angle scattering (SAS) techniques, like small-angle X-ray scattering (SAXS) and small-angle neutron scattering (SANS), were used to measure and thus to validate the accuracy of a novel technology for virus sizing and concentration determination. These studies demonstrate the utility of SAS techniques for use in quality assurance measurements and as novel technology for the physical characterization of viruses

Compositional studies at the Bone-Cartilage interface using PIXE, RBS and cSAXS techniques

International Nuclear Information System (INIS)

Kaabar, W.; Gundogdu, O.; Bradley, D.A.; Bunk, O.; Pfeiffer, F.; Pfeiffer, F.; Farquharson, M.J.; Webb, M.; Jeynes, C.

2009-01-01

Micro Proton Induced X-ray Emission (μ-PIXE) analysis has been employed herein in investigating and quantifying the distribution of a number of essential cations in two thin slices of normal and diseased human articular cartilage, the latter being affected by osteoarthritis (OA). The elemental distribution maps for Ca, P, K, S and Zn in the normal and diseased slices showed similar patterns with marked increases in elemental concentrations in the bone-cartilage interface. The S concentration was significantly lower in bone than in cartilage. Conversely, the Ca and P concentrations were higher in bone. The Ca/P ratio (2.22) of the diseased slice was determined by employing the Rutherford backscattering technique (RBS). The RBS figures of this investigation agree with values previously reported by others. Structural and organisational changes of collagen networks were investigated by coherent Small-Angle X-ray Scattering (SAXS) using beamline facilities at the Swiss Light Source (SLS) for a decalcified diseased human articular cartilage slice. The SAXS findings showed a gradual reorientation of collagen type II fibres of cartilage from parallel to the surface of the joint to normal to the bone-cartilage interface. Similar patterns of orientation were observed at the subchondral bone to bone-cartilage interface

A structural model of PpoA derived from SAXS-analysis-implications for substrate conversion.

Science.gov (United States)

Koch, Christian; Tria, Giancarlo; Fielding, Alistair J; Brodhun, Florian; Valerius, Oliver; Feussner, Kirstin; Braus, Gerhard H; Svergun, Dmitri I; Bennati, Marina; Feussner, Ivo

2013-09-01

In plants and mammals, oxylipins may be synthesized via multi step processes that consist of dioxygenation and isomerization of the intermediately formed hydroperoxy fatty acid. These processes are typically catalyzed by two distinct enzyme classes: dioxygenases and cytochrome P450 enzymes. In ascomycetes biosynthesis of oxylipins may proceed by a similar two-step pathway. An important difference, however, is that both enzymatic activities may be combined in a single bifunctional enzyme. These types of enzymes are named Psi-factor producing oxygenases (Ppo). Here, the spatial organization of the two domains of PpoA from Aspergillus nidulans was analyzed by small-angle X-ray scattering and the obtained data show that the enzyme exhibits a relatively flat trimeric shape. Atomic structures of the single domains were obtained by template-based structure prediction and docked into the enzyme envelope of the low resolution structure obtained by SAXS. EPR-based distance measurements between the tyrosyl radicals formed in the activated dioxygenase domain of the enzyme supported the trimeric structure obtained from SAXS and the previous assignment of Tyr374 as radical-site in PpoA. Furthermore, two phenylalanine residues in the cytochrome P450 domain were shown to modulate the specificity of hydroperoxy fatty acid rearrangement. Copyright © 2013 Elsevier B.V. All rights reserved.

BeppoSAX and Chandra Observations of SAX J0103.2-7209 = 2E 0101.5-7225: A New Persistent 345 Second X-Ray Pulsar in the Small Magellanic Cloud.

Science.gov (United States)

Israel; Campana; Covino; Dal Fiume D; Gaetz; Mereghetti; Oosterbroek; Orlandini; Parmar; Ricci; Stella

2000-03-10

We report the results of a 1998 July BeppoSAX observation of a field in the Small Magellanic Cloud which led to the discovery of approximately 345 s pulsations in the X-ray flux of SAX J0103.2-7209. The BeppoSAX X-ray spectrum is well fitted by an absorbed power law with a photon index of approximately 1.0 plus a blackbody component with kT=0.11 keV. The unabsorbed luminosity in the 2-10 keV energy range is approximately 1.2x1036 ergs s-1. In a very recent Chandra observation, the 345 s pulsations are also detected. The available period measurements provide a constant period derivative of -1.7 s yr-1 over the last 3 years, making SAX J0103.2-7209 one of the most rapidly spinning up X-ray pulsars known. The BeppoSAX position (30&arcsec; uncertainty radius) is consistent with that of the Einstein source 2E 0101.5-7225 and the ROSAT source RX J0103.2-7209. This source was detected at a luminosity level of a few times 1035-1036 ergs s-1 in all data sets of past X-ray missions since 1979. The ROSAT HRI and Chandra positions are consistent with that of a mV=14.8 Be spectral-type star already proposed as the likely optical counterpart of 2E 0101.5-7225. We briefly report and discuss photometric and spectroscopic data carried out at the ESO telescopes 2 days before the BeppoSAX observation. We conclude that SAX J0103.2-7209 and 2E 0101.5-7225 are the same source: a relatively young and persistent X-ray pulsar in the SMC.

N-body scattering solution in coordinate space

International Nuclear Information System (INIS)

Cheng-Guang, B.

1986-01-01

The Schroedinger equation has been transformed into a set of coupled partial differential equations having hyper-variables as arguments and a procedure for embedding the boundary conditions into the N-body scattering solution by using a set of homogeneous linear algebraic equations is proposed

Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application

Directory of Open Access Journals (Sweden)

Lauren Boldon

2015-02-01

Full Text Available In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS experiments, molecular dynamics (MD simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics’ equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques.

Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application.

Science.gov (United States)

Boldon, Lauren; Laliberte, Fallon; Liu, Li

2015-01-01

In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics' equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques.

An apparatus for high speed measurements of small-angle x-ray scattering profiles with a linear position sensitive detector

International Nuclear Information System (INIS)

Hashimoto, Takeji; Suehiro, Shoji; Shibayama, Mitsuhiro; Saijo, Kenji; Kawai, Hiromichi

1981-01-01

An apparatus for high speed measurements of small-angle X-ray scattering (SAXS) is described. This apparatus utilizes a 12 kW rotating anode X-ray generator, a linear position sensitive proportional counter (multicathode delay line PSPC), and a two-parameter multichannel pulse height analyzer (MCA) with 12 kwords (16 bits/word) memory area available for SAXA intensity data as a function of position (scattering angles) and time slice. The two-parameter MCA is constructed within a microcomputer system, by utilizing its R/W memory for data storage, and the memory incrementing and real-time CRT display is implemented by using two direct memory access (DMA) controllers. The cycle time of the access is about 10 μs. The measuring time for SAXS profiles with this apparatus can be shortened approximately by three orders of magnitude in comparison with the measuring time with SAXS apparatuses utilizing a conventional step-scanning goniometer and a conventional X-ray tube, thus permitting time-resolved analyses of SAXS profiles. Some applications of the apparatus to dynamic SAXS measurements are presented for polymeric systems, the preliminary results of which seem to indicate the possibility of obtaining a new class of data on dynamics in structural transformation, deformation, formation and annihilation in the scale of a few tens to several hundred Angstroms. (author)

Quantitative analysis of inclusions in low carbon free cutting steel using small-angle X-ray and neutron scattering

International Nuclear Information System (INIS)

Oba, Yojiro; Koppoju, Suresh; Ohnuma, Masato; Kinjo, Yuki; Tomota, Yo; Morooka, Satoshi; Suzuki, Jun-ichi; Yamaguchi, Daisuke; Koizumi, Satoshi; Sato, Masugu; Shiraga, Tetsuo

2012-01-01

The microstructure of inclusions in low carbon free cutting steel without lead addition was investigated using small-angle X-ray scattering (SAXS) coupled with small-angle neutron scattering (SANS). The two-dimensional (2D) SAXS pattern shows clear scattering due to inclusions composed of large elongated particles aligned along the rolling direction, and small isotropic particles. From a comparison of the simulated and experimental 2D SAXS patterns, the shapes of the inclusions are regarded as ellipsoid for the larger inclusions and spherical for the smaller inclusions. The length of the minor axis in the large inclusion is 6.9 μm, while the diameter of the small inclusion is 0.50 μm. The aspect ratio of the large inclusion is estimated to be 3.8 in the lower q region, and is reduced slightly to 3.5 in the higher q region from the azimuthal plots. The results of an alloy contrast variation (ACV) analysis using both the SAXS and SANS data indicate that the chemical composition of the inclusions is almost NaCl-type manganese sulfide, and that the amount of iron sulfide is low. The volume fractions are 1.4% for the large inclusions and 0.2% for the small inclusions. This is consistent with the area fraction estimated using an optical microscope, and indicates that nearly all of the sulfur in the steel sample forms the manganese sulfide inclusions. (author)

Small-angle scattering in materials science

International Nuclear Information System (INIS)

Paris, O.; Fratzl, P.

1999-01-01

Small-angle scattering (SAS) of X-rays (SAXS) or neutrons (SANS) are a powerful tools to investigate inhomogeneities in the size range from ∼ 1 nm to ∼ 100 nm. Typical examples in materials science are pores, precipitates in metal alloys or nano-particles in composites. Frequently, these inhomogeneities are not spherical and their alignment is not random, quite in contrast to many other applications of SAS. This requires the use of pinhole geometry and area detectors for the experimental set-up. The present paper focuses on evaluation techniques of two-dimensional (2D) SAS-patterns from some materials investigated by the authors, i.e. metal alloys, carbon composites, wood and bone. Although the examples shown are derived exclusively from SAXS measurements, most of them could stem from SANS measurements as well. (author)

X-ray Studies of Regenerated Cellulose Fibers Wet Spun from Cotton Linter Pulp in NaOH/Thiourea Aqueous Solutions

Energy Technology Data Exchange (ETDEWEB)

Chen,X.; Burger, C.; Fang, D.; Ruan, D.; Zhang, L.; Hsiao, B.; Chu, B.

2006-01-01

Regenerated cellulose fibers were fabricated by dissolution of cotton linter pulp in NaOH (9.5 wt%) and thiourea (4.5 wt%) aqueous solution followed by wet-spinning and multi-roller drawing. The multi-roller drawing process involved three stages: coagulation (I), coagulation (II) and post-treatment (III). The crystalline structure and morphology of regenerated cellulose fiber was investigated by synchrotron wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS) techniques. Results indicated that only the cellulose II crystal structure was found in regenerated cellulose fibers, proving that the cellulose crystals were completely transformed from cellulose I to II structure during spinning from NaOH/thiourea aqueous solution. The crystallinity, orientation and crystal size at each stage were determined from the WAXD analysis. Drawing of cellulose fibers in the coagulation (II) bath (H{sub 2}SO{sub 4}/H{sub 2}O) was found to generate higher orientation and crystallinity than drawing in the post-treatment (III). Although the post-treatment process also increased crystal orientation, it led to a decrease in crystallinity with notable reduction in the anisotropic fraction. Compared with commercial rayon fibers fabricated by the viscose process, the regenerated cellulose fibers exhibited higher crystallinity but lower crystal orientation. SAXS results revealed a clear scattering maximum along the meridian direction in all regenerated cellulose fibers, indicating the formation of lamellar structure during spinning.

Investment Strategies Optimization based on a SAX-GA Methodology

CERN Document Server

Canelas, António M L; Horta, Nuno C G

2013-01-01

This book presents a new computational finance approach combining a Symbolic Aggregate approXimation (SAX) technique with an optimization kernel based on genetic algorithms (GA). While the SAX representation is used to describe the financial time series, the evolutionary optimization kernel is used in order to identify the most relevant patterns and generate investment rules. The proposed approach considers several different chromosomes structures in order to achieve better results on the trading platform The methodology presented in this book has great potential on investment markets.

Small angle x-ray scattering from proteins in solution

International Nuclear Information System (INIS)

de Souza, C.F.; Torriani, I.L.; Bonafe, C.F.S.; Merrelles, N.C.; Vachette, P.

1989-01-01

In this work the authors report experiments performed with giant respiratory proteins from annelids (erythrocruorins), known to have a molecular weight in the order of four million Daltons. Preliminary x-ray scattering data was obtained using a conventional rotating anode source. High resolution small angle scattering curves were obtained with synchrotron radiation from the DCI storage ring at LURE. Data from solutions with several protein concentrations were analyzed in order to determine low resolution dimensional parameters, using Guinier plots from the smeared scattering curves and the inverse transformation method

Compositional and structural studies of the bone-cartilage interface using PIXE and SAXS techniques

Energy Technology Data Exchange (ETDEWEB)

Kaabar, W., E-mail: W.kaabar@surrey.ac.u [Department of Physics, University of Surrey, Guildford, GU2 7XH (United Kingdom); Laklouk, A. [Al-Fateh University, Tripoli-Libya (Libyan Arab Jamahiriya); Bunk, O. [Swiss Light Source, Paul Scherrer Institute, 5232 Villigen (Switzerland); Baily, M. [Department of Medical Physics and Applied Radiation Sciences, McMaster University, 1280 Main Street West, Hamilton, Ontario, Canada, L8S 4K1 (Canada); Farquharson, M.J. [Surrey Ion Beam Centre, University of Surrey, Guildford, GU2 7XH (United Kingdom); Bradley, David [Department of Physics, University of Surrey, Guildford, GU2 7XH (United Kingdom)

2010-07-21

Micro-proton-induced X-ray emission ({mu}-PIXE) analysis has been employed in investigating the presence of number of essential anions and cations in thin sections of diseased human articular cartilage affected by osteoarthritis (OA). Distribution maps for Ca, P, K and S in diseased sections show marked alterations in the concentrations of these at the bone-cartilage interface compared to normal tissue. For a decalcified section of human articular cartilage, organisational changes of the collagen network were investigated by small-angle X-ray scattering (SAXS). The established gradual reorientation of collagen fibres from vertical to the surface of the joint to normal to the bone-cartilage interface is observed to be heavily disrupted in OA.

Compositional and structural studies of the bone-cartilage interface using PIXE and SAXS techniques

International Nuclear Information System (INIS)

Kaabar, W.; Laklouk, A.; Bunk, O.; Baily, M.; Farquharson, M.J.; Bradley, David

2010-01-01

Micro-proton-induced X-ray emission (μ-PIXE) analysis has been employed in investigating the presence of number of essential anions and cations in thin sections of diseased human articular cartilage affected by osteoarthritis (OA). Distribution maps for Ca, P, K and S in diseased sections show marked alterations in the concentrations of these at the bone-cartilage interface compared to normal tissue. For a decalcified section of human articular cartilage, organisational changes of the collagen network were investigated by small-angle X-ray scattering (SAXS). The established gradual reorientation of collagen fibres from vertical to the surface of the joint to normal to the bone-cartilage interface is observed to be heavily disrupted in OA.

The New BeppoSAX Observation of the Brightest X-Ray Quasar at Redshift

Science.gov (United States)

Nicastro, Fabrizio; Oliversen, Ronald J. (Technical Monitor)

2001-01-01

This grant was to support the reduction and analysis of our approved SAX observation of the high redshift (z=3.2) blazar PKS 2126-158. This is the brightest quasar at z greater than 3 and has been intensively studied in X-ray, since the first Einstein detection. In 1994 Elvis et al., discovered a strong low energy cutoff in this object, which could imply either quasar frame photoelectric absorption by a column of 0.8-2.7 x 1e22 cm-2 cold gas, or a lower column of cold gas at z=0. Subsequent ASCA observations of this object, could not definitely address this issue, nor could establish whether the curvature of the low energy portion of the spectrum was due to pure photoelectric absorption (considerably exceeding the Galactic value along the line of sight) or to an intrinsic continuum curvature. We proposed to observe PKS 2126-158 with BeppoSAX, to try to solve this puzzle (thanks to the broadband of BeppoSAX: 0.1-250 keV). PKS 2126 was observed by BeppoSAX on May 1999, with a MECS exposure of 100 ks. We have reduced and analyzed the BeppoSAX data, and compared them with a Chandra ACIS observation of the same object, taken only 6 months apart (Nov. 1999). We have recently finished to write a paper on the BeppoSAX data only, that concentrate on the properties of the X-ray absorber, which is highly requested by our SAX data, independently on the continuum model adopted. The paper (P.I.F. Fiore) will be submitted to APJ in the next few days. A second paper on the combined BeppoSAX and Chandra data, and based on the broad band spectral energy distribution of this quasar, is currently in preparation. Our main results, on the X-ray absorber, are: (a) the presence of an X-ray absorber is confirmed, indipendently on the continuum adopted (simple power law, or curved continuum); (b) if the absorber is not significantly ionized, then the BeppoSAX data do prefer a low redshift absorber; (c) if the gas is ionized, then it can be located in the quasar environment, but its metal

Measurement of illite particle thickness using a direct Fourier transform of small-angle X-ray scattering data

Science.gov (United States)

Shang, Chao; Rice, James A.; Eberl, Dennis D.; Lin, Jar-Shyong

2003-01-01

It has been suggested that interstratified illite-smectite (I-S) minerals are composed of aggregates of fundamental particles. Many attempts have been made to measure the thickness of such fundamental particles, but each of the methods used suffers from its own limitations and uncertainties. Small-angle X-ray scattering (SAXS) can be used to measure the thickness of particles that scatter X-rays coherently. We used SAXS to study suspensions of Na-rectorite and other illites with varying proportions of smectite. The scattering intensity (I) was recorded as a function of the scattering vector, q = (4 /) sin(/2), where  is the X-ray wavelength and  is the scattering angle. The experimental data were treated with a direct Fourier transform to obtain the pair distance distribution function (PDDF) that was then used to determine the thickness of illite particles. The Guinier and Porod extrapolations were used to obtain the scattering intensity beyond the experimental q, and the effects of such extrapolations on the PDDF were examined. The thickness of independent rectorite particles (used as a reference mineral) is 18.3 Å. The SAXS results are compared with those obtained by X-ray diffraction peak broadening methods. It was found that the power-law exponent (α) obtained by fitting the data in the region of q = 0.1-0.6 nm-1 to the power law (I = I0q-α) is a linear function of illite particle thickness. Therefore, illite particle thickness could be predicted by the linear relationship as long as the thickness is within the limit where α <4.0.

Diffuse neutron scattering study of metallic interstitial solid solutions

International Nuclear Information System (INIS)

Barberis, P.

1991-10-01

We studied two interstitial solid solutions (Ni-C(1at%) and Nb-O(2at%) and two stabilized zirconia (ZrO2-CaO(13.6mol%) and ZrO2-Y2O3(9.6mol%) by elastic diffuse neutron scattering. We used polarized neutron scattering in the case of the ferromagnetic Ni-based sample, in order to determine the magnetic perturbation induced by the C atoms. Measurements were made on single crystals in the Laboratoire Leon Brillouin (CEA-CNRS, Saclay, France). An original algorithm to deconvolve time-of-flight spectra improved the separation between elastically and inelastically scattered intensities. In the case of metallic solutions, we used a simple non-linear model, assuming that interstitials are isolated and located in octahedral sites. Results are: - in both compounds, nearest neighbours are widely displaced away from the interstitial, while next nearest neighbours come slightly closer. - the large magnetic perturbation induced by carbon in Nickel decreases with increasing distance on the three first neighbour shells and is in good agreement with the total magnetization variation. - no chemical order between solute atoms could be evidenced. Stabilized zirconia exhibit a strong correlation between chemical order and the large displacements around vacancies and dopants. (Author). 132 refs., 38 figs., 13 tabs

A customizable software for fast reduction and analysis of large X-ray scattering data sets: applications of the new DPDAK package to small-angle X-ray scattering and grazing-incidence small-angle X-ray scattering.

Science.gov (United States)

Benecke, Gunthard; Wagermaier, Wolfgang; Li, Chenghao; Schwartzkopf, Matthias; Flucke, Gero; Hoerth, Rebecca; Zizak, Ivo; Burghammer, Manfred; Metwalli, Ezzeldin; Müller-Buschbaum, Peter; Trebbin, Martin; Förster, Stephan; Paris, Oskar; Roth, Stephan V; Fratzl, Peter

2014-10-01

X-ray scattering experiments at synchrotron sources are characterized by large and constantly increasing amounts of data. The great number of files generated during a synchrotron experiment is often a limiting factor in the analysis of the data, since appropriate software is rarely available to perform fast and tailored data processing. Furthermore, it is often necessary to perform online data reduction and analysis during the experiment in order to interactively optimize experimental design. This article presents an open-source software package developed to process large amounts of data from synchrotron scattering experiments. These data reduction processes involve calibration and correction of raw data, one- or two-dimensional integration, as well as fitting and further analysis of the data, including the extraction of certain parameters. The software, DPDAK (directly programmable data analysis kit), is based on a plug-in structure and allows individual extension in accordance with the requirements of the user. The article demonstrates the use of DPDAK for on- and offline analysis of scanning small-angle X-ray scattering (SAXS) data on biological samples and microfluidic systems, as well as for a comprehensive analysis of grazing-incidence SAXS data. In addition to a comparison with existing software packages, the structure of DPDAK and the possibilities and limitations are discussed.

Pseudomonas sax genes overcome aliphatic isothiocyanate-mediated non-host resistance in Arabidopsis

Science.gov (United States)

Jun Fan; Casey Crooks; Gary Creissen; Lionel Hill; Shirley Fairhurst; Peter Doerner; Chris Lamb

2011-01-01

Most plant-microbe interactions do not result in disease; natural products restrict non-host pathogens. We found that sulforaphane (4-methylsulfinylbutyl isothiocyanate), a natural product derived from aliphatic glucosinolates, inhibits growth in Arabidopsis of non-host Pseudomonas bacteria in planta. Multiple sax genes (saxCAB/F/D/G) were identified in Pseudomonas...

Determination by Small-angle X-ray Scattering of Pore Size Distribution in Nanoporous Track-etched Polycarbonate Membranes

Science.gov (United States)

Jonas, A. M.; Legras, R.; Ferain, E.

1998-03-01

Nanoporous track-etched membranes with narrow pore size distributions and average pore size diameters tunable from 100 to 1000 Åare produced by the chemical etching of latent tracks in polymer films after irradiation by a beam of accelerated heavy ions. Nanoporous membranes are used for highly demanding filtration purposes, or as templates to obtain metallic or polymeric nanowires (L. Piraux et al., Nucl. Instr. Meth. Phys. Res. 1997, B131, 357). Such applications call for developments in nanopore size characterization techniques. In this respect, we report on the characterization by small-angle X-ray scattering (SAXS) of nanopore size distribution (nPSD) in polycarbonate track-etched membranes. The obtention of nPSD requires inverting an ill-conditioned inhomogeneous equation. We present different numerical routes to overcome the amplification of experimental errors in the resulting solutions, including a regularization technique allowing to obtain the nPSD without a priori knowledge of its shape. The effect of deviations from cylindrical pore shape on the resulting distributions are analyzed. Finally, SAXS results are compared to results obtained by electron microscopy and conductometry.

Small angle x-ray scattering as a potential tool for cancer diagnosis

International Nuclear Information System (INIS)

Kitchen, M.; Siu, K.K.W.; Lewis, R.A.

2003-01-01

Full text: The diagnostic potential of Small Angle X-ray Scattering (SAXS) patterns has recently been investigated for malignant breast tissues. The demonstrated systematic differences in the scattering signatures of malignant, benign and normal breast tissue specimens are believed to arise from the changes in the fibrous proteins making up the extracellular matrix (ECM) with the disease progression. The technique may also have the potential to aid in the diagnosis of gliomas, a highly aggressive type of brain tumour. Although complex and difficult to interpret, SAXS data from malignant tissues may prove to be a more effective classification tool than conventional histology techniques. Here we present the methodology of the technique, as applied to breast cancer and brain tumour specimens to date, and some directions for future investigations. We also present a novel analysis method, which employs wavelet decomposition and a naive Bayesian classifier, as a potential semi-automated classification tool

Vascular and molecular pharmacology of the metabolically stable CGRP analogue, SAX

DEFF Research Database (Denmark)

Sheykhzade, Majid; Abdolalizadeh, Bahareh; Koole, Cassandra

2018-01-01

receptors (CLR and RAMP1) were expressed in the artery. In rat cerebral membranes, binding affinities (pKi) of SAX and CGRP were 8.3 ± 0.19 and 9.3 ± 0.14. In human subcutaneous artery, SAX and CGRP induced vasodilation (pEC50 8.8 ± 0.18 and 9.5 ± 0.13), while pEC50s for cAMP production by human recombinant...

Performance of a micro-strip gas chamber in solution X-ray scattering

CERN Document Server

Toyokawa, H; Inoko, Y; Nagayoshi, T; Nishi, Y; Nishikawa, Y; Ochi, A; Suzuki, M; Tanimori, T

2001-01-01

The performance of a Micro-Strip Gas Chamber in solution X-ray scattering was studied at the RIKEN structural biology beamline I of the SPring-8 facility. The practical dynamic range was confirmed to be approx 1,000,000 : 1 by measuring S sup - sup 4 decay from a polystyrene latex solution. Steep troughs of scattering profile from an apoferritin solution were clearly obtained without smearing. An unfolding process of a pH jump of cytochrome c was measured. A time resolution of 500 mu s was achieved.

Synchrotron SAXS studies on morphology formation in a binary blend of poly(ε-caprolactone) homopolymer and poly(ε-caprolactone)-block-polybutadiene copolymer

International Nuclear Information System (INIS)

Akaba, Michiaki; Nojima, Shuichi

2005-01-01

The process of morphology formation in a binary blend of poly(ε-caprolactone) homopolymer (PCL) and poly(ε-caprolactone)-block-polybutadiene copolymer (PCL-b-PB) has been investigated by synchrotron small-angle X-ray scattering (SR-SAXS). This blend shows an UCST-type phase separation and the crystallization of PCL chains (i.e., PCL and PCL blocks in PCL-b-PB) at a same temperature range, so that these two factors may work simultaneously to yield a complicated morphology formation. When the weight fraction of PCL (φ PCL ) is small (φ PCL PCL > 0.8), the blend can directly be quenched into crystallization temperatures without passing through the UCST region. Time-resolved SAXS curves in this case show that overall morphology formation is driven by the crystallization of PCL chains, where a crystallized PCL region always coexists with a crystallized PCL-b-PB region and the volume ratio of two regions is constant throughout. (author)

Simplified solutions of the Cox-Thompson inverse scattering method at fixed energy

International Nuclear Information System (INIS)

Palmai, Tamas; Apagyi, Barnabas; Horvath, Miklos

2008-01-01

Simplified solutions of the Cox-Thompson inverse quantum scattering method at fixed energy are derived if a finite number of partial waves with only even or odd angular momenta contribute to the scattering process. Based on new formulae various approximate methods are introduced which also prove applicable to the generic scattering events

BeppoSAX Observations of MKN 110

Science.gov (United States)

Nicastro, Fabrizio; Oliversen, Ronald J. (Technical Monitor)

2002-01-01

Mkn 110 is a bright, nearby Seyfert 1 galaxy, which underwent a long optical monitoring campaign, during the past 12 years. Optical observations show that Mkn 110 vary, both in flux and spectral shape. The intensity and width of its Broad Emission Lines (BELs) also vary, from typical Seyfert 1, to typical Narrow Line Seyfert 1 (NLSyl) values, so suggesting that this could be the first supermassive black holes where accretion state related transitions, as frequently observed in stellar-size black holes, have finally been observed. To verify these suggestions we asked to monitor Mkn 110 with BeppoSAX with three 50 ksec observations six months apart. The goal of the proposal was to observe spectral variations in X-ray, already suggested by previous, existing ROSAT (Roentgen Satellite) and ASCA (Advanced Satellite for Cosmology and Astrophysics) observations of the same source. The first of these three SAX (Satellite per Astronomia X) observations was taken on May 2000, and lacks the Low-Energy instrument (0.1-2 keV is the band in which NLSy1 and Sy1 X-ray spectra differ most).

SAXS study on activated carbons

International Nuclear Information System (INIS)

Bota, A.; Heringer, D.; Mihalffy, T.

1999-01-01

SAXS fractal analysis of activated carbons is presented. It gives very useful information about the structural changes of the carbon skeleton. From the fact, that the sequence of the activation and the heat treatment affect the fractal behaviours more drastically than the particle size distribution of the structural units, it follows that all changes in the pore and matrix structure may reduce principally to the bonding of the crystallite units. (K.A.)

Routine plasma analysis for 2-[18F]fluorotyrosine by SAX-cartridges

International Nuclear Information System (INIS)

Kling, P.; Coenen, H.H.; Stoecklin, G.

1990-01-01

There is a great necessity for simple, reliable, and fast methods of plasma analysis. While HPLC is generally the most effective method, it is rather time consuming and expensive in a routine setting with numerous plasma samples. The authors have developed a new method for determination of the amino acid analogue 2-[ 18 F]fluorotyrosine using SAX columns (Adsorbex R SAX, 400 mg, Merck). The results obtained agree within 5% with those determined by reverse phase HPLC

Supramolecular structure of methyl cellulose and lambda- and kappa-carrageenan in water: SAXS study using the string-of-beads model.

Science.gov (United States)

Dogsa, Iztok; Cerar, Jure; Jamnik, Andrej; Tomšič, Matija

2017-09-15

A detailed data analysis utilizing the string-of-beads model was performed on experimental small-angle X-ray scattering (SAXS) curves in a targeted structural study of three, very important, industrial polysaccharides. The results demonstrate the quality of performance for this model on three polymers with quite different thermal structural behavior. Furthermore, they show the advantages of the model used by way of excellent fits in the ranges where the classic approach to the small-angle scattering data interpretation fails and an additional 3D visualization of the model's molecular conformations and anticipated polysaccharide supramolecular structure. The importance of this study is twofold: firstly, the methodology used and, secondly, the structural details of important biopolymers that are widely applicable in practice. Copyright © 2017 Elsevier Ltd. All rights reserved.

Inverse Scattering Method and Soliton Solution Family for String Effective Action

International Nuclear Information System (INIS)

Ya-Jun, Gao

2009-01-01

A modified Hauser–Ernst-type linear system is established and used to develop an inverse scattering method for solving the motion equations of the string effective action describing the coupled gravity, dilaton and Kalb–Ramond fields. The reduction procedures in this inverse scattering method are found to be fairly simple, which makes the proposed inverse scattering method applied fine and effective. As an application, a concrete family of soliton solutions for the considered theory is obtained

New Insights into Lamellar Structure Development and SAXS/WAXD Sequence Appearance During Uniaxial Stretching of Amorphous Poly(ethylene terephthalate) Above Glass Transition Temperature

Energy Technology Data Exchange (ETDEWEB)

Kawakami,D.; Burger, C.; Ran, S.; Avila-Orta, C.; Sics, I.; Chu, B.; Chiao, S.; Hsiao, B.; Kikutani, T.

2008-01-01

An in situ study of structure formation in amorphous poly(ethylene terephthalate) (PET) during uniaxial stretching at a temperature 30 C above glass transition temperature was carried out using synchrotron small-angle X-ray scattering (SAXS) and wide-angle X-ray diffraction (WAXD) techniques. Three major deformation-induced structure transitions were confirmed. (1) At small strains, the applied load increased initially but leveled off afterward. Sporadic isotropic crystallization without preferred orientation was observed by WAXD, where no hierarchical structure was seen by SAXS. (2) At intermediate strains, strain hardening took place. Although WAXD showed persistent progression of isotropic crystallization, SAXS indicated formation of a layered structure as well as a fibrillar domain in large scale. This behavior is not consistent with the mechanisms for shish-kebab or spinodal-assisted structure formation. Instead, it can be explained by flow-induced demixing of crystal and amorphous phases through layerlike flocking motion perpendicular to the stretching direction. (3) At high strains, the ratio between the applied load and strain was about constant. In this stage, crystal reorientation and lateral crystal growth took place. The corresponding structure changes could be categorized into three subregions. In the first region, the (010) crystalline plane began to orient. In the second region, the (100) crystalline plane began to orient. In the last region, the structure change became stable and the sample eventually broke apart.

Structure of fullerene aggregates in pyridine/water solutions by small-angle neutron scattering

International Nuclear Information System (INIS)

Aksenov, V.L.; Belushkin, A.V.; Avdeev, M.V.; Rosta, L.; Mihailovic, D.; Mrzel, A.; Serdyuk, I.N.; Timchenko, A.A.

2001-01-01

Results of small-angle neutron scattering experiments on fullerenes (C 60 ) in pyridine/water solutions are reported. They confirm conclusions of the previous studies, in particular, dynamic light scattering experiments. Aggregates with characteristic radius of about 20 nm are formed in the solutions. The contrast variation using different combinations of protonated/deuterated components (water and pyridine) of the solutions points to the small pyridine content inside the aggregates. This fact testifies that the aggregates consist of a massive fullerene core covered by a thin pyridine shell

Structural characterization of the human cerebral myelin sheath by small angle x-ray scattering

International Nuclear Information System (INIS)

De Felici, M; Felici, R; Ferrero, C; Tartari, A; Gambaccini, M; Finet, S

2008-01-01

Myelin is a multi-lamellar membrane surrounding neuronal axons and increasing their conduction velocity. When investigated by small-angle x-ray scattering (SAXS), the lamellar quasi-periodical arrangement of the myelin sheath gives rise to distinct peaks, which allow the determination of its molecular organization and the dimensions of its substructures. In this study we report on the myelin sheath structural determination carried out on a set of human brain tissue samples coming from surgical biopsies of two patients: a man around 60 and a woman nearly 90 years old. The samples were extracted either from white or grey cerebral matter and did not undergo any manipulation or chemical-physical treatment, which could possibly have altered their structure, except dipping them into a formalin solution for their conservation. Analysis of the scattered intensity from white matter of intact human cerebral tissue allowed the evaluation not only of the myelin sheath periodicity but also of its electronic charge density profile. In particular, the thicknesses of the cytoplasm and extracellular regions were established, as well as those of the hydrophilic polar heads and hydrophobic tails of the lipid bilayer. SAXS patterns were measured at several locations on each sample in order to establish the statistical variations of the structural parameters within a single sample and among different samples. This work demonstrates that a detailed structural analysis of the myelin sheath can also be carried out in randomly oriented samples of intact human white matter, which is of importance for studying the aetiology and evolution of the central nervous system pathologies inducing myelin degeneration.

Time-Resolved SAXS/WAXS Study of the Phase Behavior and Microstructural Evolution of Drug/PEG Solid Dispersions

International Nuclear Information System (INIS)

Zhu, Qing; Harris, Michael T.; Taylor, Lynne S.

2011-01-01

Simultaneous small-angle X-ray scattering/wide-angle X-ray scattering (SAXS/WAXS) was employed to elucidate the physical state and location of various small molecule drugs blended with polyethylene glycol (PEG), as well as the time dependent microstructural evolution of the systems. Samples were prepared by comelting physical mixtures of the drug and PEG, followed by solidification at 25 C. The model drugs selected encompassed a wide variety of physicochemical properties in terms of crystallization tendency and potential for interaction with PEG. It was observed that compounds which crystallized rapidly and had weak interactions with PEG tended to be excluded from the interlamellar region of the PEG matrix. In contrast, drugs which had favorable interactions with PEG were incorporated into the interlamellar regions of the polymer up until the point at which the drug crystallized whereby phase separation occurred. These factors are likely to impact the effectiveness of drug/PEG systems as drug delivery systems.

A fully algebraic solution for multichannel scattering of neutrons from nuclei

International Nuclear Information System (INIS)

Amos, K.

2001-01-01

In this report I give the prescription by which an algebraic solution can be found for multichannel scattering of neutrons from nuclei. The theory, developed by the Padova group, is built upon the work of Rawitscher and Delic. The approach is predicated upon finite rank representations of realistic interaction potentials and the properties of scattering matrices for separable Schrodinger interactions. The Padova approach starts with a solvable auxiliary Sturmian function (Weinberg state) problem from which a first generation set of Sturmians are defined. That basis set is formed by choosing a solvable problem at a fixed negative energy, and thereby those Sturmians can be specified in closed analytic form. Second generation Sturmians built upon the interaction potential matrices for a multichannel scattering problem of interest then can be found as linear combinations of the first generation set. The expansion coefficients result from a matrix diagonalization process. The scheme enables an expansion (usually truncated to finite rank for convenience) of the interaction potential in terms of those second generation Sturmians and in the form of a sum of separable interactions. The analytic properties of the scattering matrix from a separable Schroedinger potential gives the means by which a full algebraic solution of the multichannel scattering problem can be realized. (author)

Extruded blend films of poly(vinyl alcohol) and polyolefins: common and hard-elastic nanostructure evolution in the polyolefin during straining as monitored by SAXS

International Nuclear Information System (INIS)

Stribeck, Norbert; Zeinolebadi, Ahmad; Fakirov, Stoyko; Bhattacharyya, Debes; Botta, Stephan

2013-01-01

Straining of PVA/PE and PVA/PP blends (70:30) is monitored by small-angle x-ray scattering (SAXS). Sheet-extruded films with different predraw ratio are investigated. The discrete SAXS of predrawn samples originates from polyolefin nanofibrils inside of polyolefin microfibrils immersed in a PVA matrix. PE nanofibrils deform less than the macroscopic strain without volume change. PP nanofibrils experience macroscopic strain. They lengthen but their diameter does not decrease. This is explained by strain-induced crystallization of PP from an amorphous depletion shell around the core of the nanofibril. The undrawn PVA/PE film exhibits isotropic semicrystalline nanostructure. Undrawn PVA/PP holds PP droplets containing oriented stacks of semicrystalline PP like neat precursors of hard-elastic thermoplasts. Respective predrawn films are softer than the undrawn material, indicating conversion into the hard-elastic state. Embedding of the polyolefin significantly retards neck formation. The polyolefin microfibrils can easily be extracted from the water-soluble matrix. (paper)

Application of small-angle X-ray scattering for differentiation among breast tumors

International Nuclear Information System (INIS)

Changizi, V.; Kheradmand, A. Arab; Oghabian, M.A.

2008-01-01

Small-angle X-ray scattering (SAXS) is an X-ray diffraction-based technique where a narrow collimated beam of X-rays is focused onto a sample and the scattered X-rays recorded by a detector. The pattern of the scattered X-rays carries information on the molecular structure of the material. As breast cancer is the most widespread cancer in women and differentiation among its tumors is important, this project compared the results of coherent X-ray scattering measurements obtained from benign and malignant breast tissues. The energy-dispersive method with a setup including X-ray tube, primary collimator, sample holder, secondary collimator and high-purity germanium (HpGe) detector was used. One hundred thirty-one breast-tissue samples, including normal, fibrocystic changes and carcinoma, were studied at the 6 deg scattering angle. Diffraction profiles (corrected scattered intensity versus momentum transfer) of normal, fibrocystic changes and carcinoma were obtained. These profiles showed a few peak positions for adipose (1.15 ± 0.06 nm -1 ), mixed normal (1.15 ± 0.06 nm -1 and 1.4 ± 0.04 nm -1 ), fibrocystic changes (1.46 ± 0.05 nm -1 and 1.74 ± 0.04 nm -1 ) and carcinoma (1.55 ± 0.04 nm -1 , 1.73 ± 0.06 nm -1 , 1.85 ± 0.05 nm -1 ). We were able to differentiate between normal, fibrocystic changes (benign) and carcinoma (malignant) breast tissues by SAXS. However, we were unable to differentiate between different types of carcinoma. (author)

Application of small-angle X-ray scattering for differentiation among breast tumors

Directory of Open Access Journals (Sweden)

Changizi V

2008-01-01

Full Text Available Small-angle X-ray scattering (SAXS is an X-ray diffraction-based technique where a narrow collimated beam of X-rays is focused onto a sample and the scattered X-rays recorded by a detector. The pattern of the scattered X-rays carries information on the molecular structure of the material. As breast cancer is the most widespread cancer in women and differentiation among its tumors is important, this project compared the results of coherent X-ray scattering measurements obtained from benign and malignant breast tissues. The energy-dispersive method with a setup including X-ray tube, primary collimator, sample holder, secondary collimator and high-purity germanium (HpGe detector was used. One hundred thirty-one breast-tissue samples, including normal, fibrocystic changes and carcinoma, were studied at the 6° scattering angle. Diffraction profiles (corrected scattered intensity versus momentum transfer of normal, fibrocystic changes and carcinoma were obtained. These profiles showed a few peak positions for adipose (1.15 ± 0.06 nm -1 , mixed normal (1.15 ± 0.06 nm -1 and 1.4 ± 0.04 nm -1 , fibrocystic changes (1.46 ± 0.05 nm -1 and 1.74 ± 0.04 nm -1 and carcinoma (1.55 ± 0.04 nm -1 , 1.73 ± 0.06 nm -1 , 1.85 ± 0.05 nm -1 . We were able to differentiate between normal, fibrocystic changes (benign and carcinoma (malignant breast tissues by SAXS. However, we were unable to differentiate between different types of carcinoma.

A new outburst of the recurrent neutron star transient SAX J1747.0-2853

NARCIS (Netherlands)

Brandt, S.; Chenevez, J.; Kuulkers, E.; Natalucci, L.; Fiocchi, M.T.; Tarana, A.; Shaw, S.; Beckmann, V.; Courvoisier, T.J.L.; Domingo, A.; Ebisawa, K.; Kretschmar, P.J.P.; Markwardt, C.; Oosterbroek, T.; Paizis, A.; Risquez, D.; Sanchez-Fernandez, C.; Wijnands, R.

2007-01-01

The recurrent transient neutron star system SAX J1747.0-2853 has in the past shown various outbursts with about 60 days duration. Recent observations with INTEGRAL reveal that SAX J1747.0-2853 shows increased activity which may mark the beginning of a new outburst. During the INTEGRAL Galactic Bulge

Precise small-angle X-ray scattering evaluation of the pore structures in track-etched membranes: Comparison with other convenient evaluation methods

Energy Technology Data Exchange (ETDEWEB)

Miyazaki, Tsukasa, E-mail: t_miyazaki@cross.or.jp [Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, 162-1, Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1106 (Japan); Takenaka, Mikihito [Department of Polymer Chemistry, Gradual School of Engineering, Kyoto University, Kyotodaigaku-katsura, Kyoto 615-8510 (Japan)

2017-03-01

Poly(ethylene terephthalate) (PET)-based track-etched membranes (TMs) with pore sizes ranging from few nanometers to approximately 1 μm are used in various applications in the biological field, and their pore structures are determined by small-angle X-ray scattering (SAXS). These TMs with the nanometer-sized cylindrical pores aligned parallel to the film thickness direction are produced by chemical etching of the track in the PET films irradiated by heavy ions with the sodium hydroxide aqueous solution. It is well known that SAXS allows us to precisely and statistically estimate the pore size and the pore size distribution in the TMs by using the form factor of a cylinder with the extremely long pore length relative to the pore diameter. The results obtained were compared with those estimated with scanning electron microscopy and gas permeability measurements. The result showed that the gas permeability measurement is convenient to evaluate the pore size of TMs within a wide length scale, and the SEM observation is also suited to estimate the pore size, although SEM observation is usually limited above approximately 30 nm.

The small angle x-ray scattering of globular proteins in solution during heat denaturation

Science.gov (United States)

Banuelos, Jose; Urquidi, Jacob

2008-10-01

The ability of proteins to change their conformation in response to changes in their environment has consequences in biological processes like metabolism, chemical regulation in cells, and is believed to play a role in the onset of several neurodegenerative diseases. Factors such as a change in temperature, pressure, and the introduction of ions into the aqueous environment of a protein can give rise to the folding/unfolding of a protein. As a protein unfolds, the ratio of nonpolar to polar groups exposed to water changes, affecting a protein's thermodynamic properties. Using small angle x-ray scattering (SAXS), we are currently studying the intermediate protein conformations that arise during the folding/unfolding process as a function of temperature for five globular proteins. Trends in the observed intermediate structures of these globular proteins, along with correlations with data on protein thermodynamics may help elucidate shared characteristics between all proteins in the folding/unfolding process. Experimental design considerations will be discussed and preliminary results for some of these systems will be presented.

The algebraic method of the scattering inverse problem solution under untraditional statements

CERN Document Server

Popushnoj, M N

2001-01-01

The algebraic method of the scattering inverse problem solution under untraditional statements is proposed consistently in this review, in the framework of which some quantum theory od scattering charged particles problem were researched afterwards. The inverse problem of scattering theory of charged particles on the complex plane of the Coulomb coupling constant (CCC) is considered. A procedure of interaction potential restoration is established for the case when the energy, orbital moment quadrate and CCC are linearly dependent. The relation between one-parametric problems of the potential scattering of charged particles is investigated

Small angle X-ray scattering from protein in solution

International Nuclear Information System (INIS)

Souza, C.F. de; Torriani, I.L.

1988-01-01

In this work we report experiments performed with giant respiratory proteins from annelids. X-ray scattering data were obtained both by the use of conventional rotating anod source and synchotron radiation. Data from solutions with several protein concentrations were analyzed. (A.C.A.S.) [pt

Degradation of periodic multilayers as seen by small-angle x-ray scattering and x-ray diffraction

CERN Document Server

Rafaja, D; Simek, D; Zdeborova, L; Valvoda, V

2002-01-01

The capabilities of small-angle x-ray scattering (SAXS) and wide-angle x-ray diffraction (XRD) to recognize structural changes in periodic multilayers were compared on Fe/Au multilayers with different degrees of structural degradation. Experimental results have shown that both methods are equally sensitive to the multilayer degradation, i.e., to the occurrence of non-continuous interfaces, to short-circuits in the multilayer structure and to the multilayer precipitation. XRD yielded additional information on the multilayer crystallinity, whilst SAXS could better recognize fragments of a long-range periodicity (remnants of the original multilayer structure). Changes in the multilayer structure were initiated by successive annealing at 200 and 300 deg. C. Experimental data were complemented by numerical simulations performed using a combination of optical theory and the distorted wave Born approximation for SAXS or the kinematical Born approximation for XRD.

Structural characterization of cellulosic materials using x-ray and neutron scattering

Energy Technology Data Exchange (ETDEWEB)

Penttila, P.

2013-11-01

Cellulosic biomass can be used as a feedstock for sustainable production of biofuels and various other products. A complete utilization of the raw material requires understanding on its structural aspects and their role in the various processes. In this thesis, x-ray and neutron scattering methods were applied to study the structure of various cellulosic materials and how they are affected in different processes. The obtained results were reviewed in the context of a model for the cellulose nanostructure. The dimensions of cellulose crystallites and the crystallinity were determined with wide-angle x-ray scattering (WAXS), whereas the nanoscale fibrillar structure of cellulose was characterized with small-angle x-ray and neutron scattering (SAXS and SANS). The properties determined with the small-angle scattering methods included specific surface areas and distances characteristic of the packing of cellulose microfibrils. Also other physical characterization methods, such as x-ray microtomography, infrared spectroscopy, and solid-state NMR were utilized in this work. In the analysis of the results, a comprehensive understanding of the structural changes throughout a range of length scales was aimed at. Pretreatment of birch sawdust by pressurized hot water extraction was observed to increase the crystal width of cellulose, as determined with WAXS, even though the cellulose crystallinity was slightly decreased. A denser packing of microfibrils caused by the removal of hemicelluloses and lignin in the extraction was evidenced by SAXS. This resulted in the opening of new pores between the microfibril bundles and an increase of the specific surface area. Enzymatic hydrolysis of microcrystalline cellulose (MCC) did not lead to differences in the average crystallinity or crystal size of the hydrolysis residues, which was explained to be caused by limitations due to the large size of the enzymes as compared to the pores inside the fibril aggregates. The SAXS intensities

Automated microfluidic sample-preparation platform for high-throughput structural investigation of proteins by small-angle X-ray scattering

DEFF Research Database (Denmark)

Lafleur, Josiane P.; Snakenborg, Detlef; Nielsen, Søren Skou

2011-01-01

A new microfluidic sample-preparation system is presented for the structural investigation of proteins using small-angle X-ray scattering (SAXS) at synchrotrons. The system includes hardware and software features for precise fluidic control, sample mixing by diffusion, automated X-ray exposure...... control, UV absorbance measurements and automated data analysis. As little as 15 l of sample is required to perform a complete analysis cycle, including sample mixing, SAXS measurement, continuous UV absorbance measurements, and cleaning of the channels and X-ray cell with buffer. The complete analysis...

SAXS studies of the injection molding effects on the nanostructure of polyesters. II: polytrimetylene terephthalate (PTT)

International Nuclear Information System (INIS)

Marinelli, Alessandra L.; Plivelic, Tomas; Torriani, Iris; Bretas, Rosario E.S.

2005-01-01

In this work, the nanoperiodicity of some PTT samples, injection molded at different conditions, was evaluated as a function of the thickness of the samples. From the small angle X-ray scattering (SAXS) results, it was possible to observe that, as expected, there is a gradient of the L and lc values found through the thickness of the PTT samples. It was also found that at the center of the PTT sample injection molded at low injection temperature, Ti, the crystallinity degree evaluated previously by wide angle X-ray diffraction (WAXD) is high and the orientation in this region must be also high, because smaller values of L and l C were found at this region of the sample. The opposite trend was found to PBT.(author)

Dynein and EFF-1 control dendrite morphology by regulating the localization pattern of SAX-7 in epidermal cells.

Science.gov (United States)

Zhu, Ting; Liang, Xing; Wang, Xiang-Ming; Shen, Kang

2017-12-01

Our previous work showed that the cell adhesion molecule SAX-7 forms an elaborate pattern in Caenorhabditis elegans epidermal cells, which instructs PVD dendrite branching. However, the molecular mechanism forming the SAX-7 pattern in the epidermis is not fully understood. Here, we report that the dynein light intermediate chain DLI-1 and the fusogen EFF-1 are required in epidermal cells to pattern SAX-7. While previous reports suggest that these two molecules act cell-autonomously in the PVD, our results show that the disorganized PVD dendritic arbors in these mutants are due to the abnormal SAX-7 localization patterns in epidermal cells. Three lines of evidence support this notion. First, the epidermal SAX-7 pattern was severely affected in dli-1 and eff-1 mutants. Second, the abnormal SAX-7 pattern was predictive of the ectopic PVD dendrites. Third, expression of DLI-1 or EFF-1 in the epidermis rescued both the SAX-7 pattern and the disorganized PVD dendrite phenotypes, whereas expression of these molecules in the PVD did not. We also show that DLI-1 functions cell-autonomously in the PVD to promote distal branch formation. These results demonstrate the unexpected roles of DLI-1 and EFF-1 in the epidermis in the control of PVD dendrite morphogenesis. © 2017. Published by The Company of Biologists Ltd.

SAX J2103.5+4545 in outburst

DEFF Research Database (Denmark)

Galis, R.; Beckmann, V.; Bianchin, V.

2008-01-01

We report an intense hard X-ray outburst detected from the Be/ neutron star HMXB SAX J2103.5+4545 (Blay et al. 2004, A&A, 427, 293), which is known to be a pulsar. The source was detected during INTEGRAL observations of the Galactic Plane in the Cygnus region, starting at 2007-04-25T09:14 (UTC...

Effect of Cobalt Fillers on Polyurethane Segmentations Investigated by Synchrotron Small Angle X-Ray Scattering

Directory of Open Access Journals (Sweden)

Krit Koyvanich

2013-01-01

Full Text Available The segmentation between rigid and rubbery chains in polyurethanes (PUs influences polymeric properties and implementations. Several models have successfully been proposed to visualize the configuration between the hard segment (HS and soft segment (SS. For particulate PU composites, the arrangement of HS and SS is more complicated because the fillers tend to disrupt the chain formation and segmentation. In this work, the effect of ferromagnetic cobalt (Co powders (average diameter 2 μm on PU synthesized from a reaction between polyether polyol (soft segment and diphenylmethane-4,4′-diisocyanate (hard segment was studied with varying loadings (0, 20, 40, and 60 wt.%. The 300 μm thick PU/Co samples were tape-casted and then received heat treatment at 80°C for 180 min. From synchrotron small angle X-ray scattering (SAXS, the plot of the X-ray scattering intensity (I against the scattering vector (q exhibited a typical single peak of PU whose intensity was reduced by the increase in the Co loading. Characteristic SAXS peaks in the case of 0-20 wt.% Co agreed well with the scattering by globular hard segment domains according to Zernike-Prins and Percus-Yevick models. The higher Co loadings led to larger deviations from all theoretical models.

Vesicle formation in the block copolymer/ homopolymer mixture studied by scattering methods

International Nuclear Information System (INIS)

Koizumi, Satoshi; Hasegawa, Hirokazu; Hashimoto, Takeji; Suzuki, Junnich.

1993-01-01

We studied morphology and spatial segmental distribution of particular binary mixtures of poly(styrene-block-isoprene)(SI) and homopolystyren, either protonated (HS) or deuterated (DS), with small angle-X-ray scattering (SAXS) and neutron scattering (SANS). The block copolymer SI used itself had a lamellar microdomain. Molecular weights of HS and DS were identical to each other and equal also to that of polystyrene block (PS) in SI. SAXS results obtained for SI and HS mixtures show that: (1) HS is solubilized in the PS microdomains; (2) the polyisoprene lamella has the thickness independent of w HS , weight fraction of HS, but its undulation depends on w HS . These two findings, in turn, imply that the HS added is localized in the middle of the PS microdomains, i.e., in between the PS brushes emanating from the interface of SI. We further confirmed this implication by SANS with a deuterium labeling technique; the DS segments studied for the SI/DS mixture is localized in the middle of PS microdomain with the penetration depth of 10 nm between DS and PS block chains. (author)

Small-angle x-ray scattering investigation of the solution structure of troponin C

International Nuclear Information System (INIS)

Hubbard, S.R.; Hodgson, K.O.; Doniach, S.

1988-01-01

X-ray crystallographic studies of troponin C have revealed a novel protein structure consisting of two globular domains, each containing two Ca 2+ -binding sites, connected via a nine-turn alpha-helix, three turns of which are fully exposed to solvent. Since the crystals were grown at pH approximately 5, it is of interest to determine whether this structure is applicable to the protein in solution under physiological conditions. We have used small-angle x-ray scattering to examine the solution structure of troponin C at pH 6.8 and the effect of Ca 2+ on the structure. The scattering data are consistent with an elongated structure in solution with a radius of gyration of approximately 23.0 A, which is quite comparable to that computed for the crystal structure. The experimental scattering profile and the scattering profile computed from the crystal structure coordinates do, however, exhibit differences at the 40-A level. A weak Ca 2+ -facilitated dimerization of troponin C was observed. The data rule out large Ca 2+ -induced structural changes, indicating rather that the molecule with Ca 2+ bound is only slightly more compact than the Ca 2+ -free molecule

Structure of PEP-PEO block copolymer micelles: Exploiting the complementarity of small-angle X-ray scattering and static light scattering

DEFF Research Database (Denmark)

Jensen, Grethe Vestergaard; Shi, Qing; Hernansanz, María J.

2011-01-01

)-b-poly(ethylene oxide) (PEP-PEO) in a 70% ethanol solution are investigated. The polymers have identical PEP blocks of 5.0 kDa and varying PEO blocks of 2.8-49 kDa. The SLS contrasts of PEP and PEO are similar, providing a homogeneous contrast, making SLS ideal for determining the overall micelle morphology. The SAXS...... contrasts of the two components are very different, allowing for resolution of the internal micelle structure. A core-shell model with a PEP core and PEO corona is fitted simultaneously to the SAXS and SLS data using the different contrasts of the two blocks for each technique. With increasing PEO molecular...

Identifying low and high density amorphous phases during zeolite amorphisation using small and wide angle X-ray scattering

International Nuclear Information System (INIS)

Meneau, F.; Greaves, G.N.

2005-01-01

In situ experiments following the thermal amorphisation of zeolites reveal massive increases in small angle X-ray scattering (SAXS), persisting well beyond the stage where wide angle X-ray scattering (WAXS) can detect that any crystalline phase is present. This heterogeneity in the amorphised phase is attributed to the transition from a low density amorphous phase (LDA) to a high density amorphous phase (HDA) at the glass transition. The fractions of zeolite, LDA and HDA phases obtained from SAXS analysis are discussed in the context of non-linear changes detected in 29 Si solid state NMR during zeolite amorphisation. Whilst the HDA phase is chemically disordered, the LDA phase exhibits much of the Al-Si ordering present in the starting zeolite. These findings are considered in the context of perfect glasses predicted to occur when super strong liquids are supercooled

Direct investigations on strain-induced cold crystallization behavior and structure evolutions in amorphous poly(lactic acid) with SAXS and WAXS measurements

DEFF Research Database (Denmark)

Zhou, Chengbo; Li, Hongfei; Zhang, Wenyang

2016-01-01

scanning calorimetry (DSC) measurements. The data obtained from the stretched samples within 70-90 degrees C showed that all of the formed crystals are disordered alpha' form with more compact chain packing than that of the cold crystallization. Upon stretching at 70 degrees C, the mesocrystal appears......Strain-induced cold crystallization behavior and structure evolution of amorphous poly(lactic acid) (PLA) stretched within 70-90 degrees C were investigated via in situ synchrotron small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS) measurements as well as differential...... in strain-induced crystallization behavior of amorphous PLA within 70-90 degrees C can be attributed to the competition between chain orientation caused by stretching and chain relaxation. It was proposed that the strain-induced mesocrystal/crystal and the lamellae are formed from the mesophase originally...

PIXE and cSAXS studies at the bone-cartilage interface

International Nuclear Information System (INIS)

Kaabar, W.; Gundogdu, O.; Bradley, D.A.; Bunk, O.; Pfeiffer, F.; Farquharson, M.J.; Webb, M.; Jeynes, C.

2008-01-01

Full text: Divalent cations such as Zn and Ca play a central role both in the normal processes of growth and remodelling as well as in the degenerative and inflammatory processes of articular cartilage during arthritis. These cations act as co-factors of a class of enzymes known as metalloproteinases, believed to be active during the initiation, progress and remodelling processes associated with osteoarthritis. Other important enzymes such as alkaline phosphatase, involved in cartilage mineralization, are also associated with the presence of these metallic co-factors. A number of authors have used X-ray fluorescence, employing synchrotron radiation sources to map metal ion distributions in bone and cartilage. In the present work, investigations were carried out on the distribution of metallic ions (Zn, Ca, P and S) in articular cartilage samples at the University of Surrey hosted EPSRC national ion beam facility based on a 2 MV Tandetron accelerator. An in-air beam line was used, with proton energy of 2.5 MeV. Micro Proton-Induced X-ray Emission (μ-PIXE) analysis has been made of the bone-cartilage interface for samples taken from the human femoral head. The bone-cartilage interface region between uncalcified and mineralized cartilage regions has attracted particular interest, being identified to be an active site of remodelling. Here coherent small angle X-ray scattering (cSAXS) has also been employed to investigate the structure and organization of the collagen network in decalcified diseased human femoral heads and the equine metacarpus joint, study being carried out at the Paul Scherrer Institute (PSI) synchrotron beamline cSAXS. (Fig. 1: cSAXS over a 1 mm x 1.5 mm area of a cartilage/bone sample; the left- and right hand panels corresponds to the length scales 658-568 A and 962-833 A respectively. The bar scale indicates relative orientation, from 0 deg (blue) to 90 deg (red)). The results of Fig. 1 are plotted in terms of orientation of cartilage and bone

Approximate solutions of some problems of scattering of surface ...

Indian Academy of Sciences (India)

A Choudhary

Abstract. A class of mixed boundary value problems (bvps), occurring in the study of scattering of surface water waves by thin vertical rigid barriers placed in water of finite depth, is examined for their approximate solutions. Two different placings of vertical barriers are analyzed, namely, (i) a partially immersed barrier and.

Small-angle neutron scattering study of D2O-alcohol solutions

International Nuclear Information System (INIS)

D'Arrigo, G.

1990-01-01

Small-angle neutron scattering (SANS) measurements have been carried out on heavy water solutions of ethanol, isopropyl alcohol, n-propyl alcohol, t-butyl alcohol and butoxyethanol between 5 and 37 0 C at the concentrations where ultrasonic attenuation exhibits peak values. The wavevector dependence and the absolute intensity of the scattered intensities were analysed according to a microscopic model of the solutions in terms of aggregated complexes. The results indicate that at 25 0 C there exist either alcohol 'micelle-like' structures or alcohol-heavy water complexes which increase on going from the lower to higher alcohol solutions. As temperature increases from 25 to 37 0 C a higher aggregation is observed in butyl alcohol and butoxyethanol solutions. This behaviour is attributed to the demixing tendency of these systems at high temperatures. On going from 25 to 5 0 C the aggregation increases again. This trend is associated with the anomalous behaviour of the specific heat and ultrasonic attenuation of these systems. The occurrence of a low-temperature phase transition suggested by these anomalies is supported by our results. (author)

Exact scattering solutions in an energy sudden (ES) representation

International Nuclear Information System (INIS)

Chang, B.; Eno, L.; Rabitz, H.

1983-01-01

In this paper, we lay down the theoretical foundations for computing exact scattering wave functions in a reference frame which moves in unison with the system internal coordinates. In this frame the (internal) coordinates appear to be fixed and its adoption leads very naturally (in zeroth order) to the energy sudden (ES) approximation [and the related infinite order sudden (IOS) method]. For this reason we call the new representation for describing the exact dynamics of a many channel scattering problem, the ES representation. Exact scattering solutions are derived in both time dependent and time independent frameworks for the representation and many interesting results in these frames are established. It is shown, e.g., that in a time dependent frame the usual Schroedinger propagator factorizes into internal Hamiltonian, ES, and energy correcting propagators. We also show that in a time independent frame the full Green's functions can be similarly factorized. Another important feature of the new representation is that it forms a firm foundation for seeking corrections to the ES approximation. Thus, for example, the singularity which arises in conventional perturbative expansions of the full Green's functions (with the ES Green's function as the zeroth order solution) is avoided in the ES representation. Finally, a number of both time independent and time dependent ES correction schemes are suggested

Modeling small angle scattering data using FISH

International Nuclear Information System (INIS)

Elliott, T.; Buckely, C.E.

2002-01-01

Full text: Small angle neutron scattering (SANS) and small angle x-ray scattering (SAXS) are important techniques for the characterisation of samples on the nanometer scale. From the scattered intensity pattern information about the sample such as particle size distribution, concentration and particle interaction can be determined. Since the experimental data is in reciprocal space and information is needed about real space, modeling of the scattering data to obtain parameters is extremely important and several paradigms are available. The use of computer programs to analyze the data is imperative for a robust description of the sample to be obtained. This presentation gives an overview of the SAS process and describes the data-modeling program FISH, written by R. Heenan 1983-2000. The results of using FISH to obtain the particle size distribution of bubbles in the aluminum hydrogen system and other systems of interest are described. Copyright (2002) Australian X-ray Analytical Association Inc

Inverse scattering transform method and soliton solutions for Davey-Stewartson II equation

International Nuclear Information System (INIS)

Arkadiev, V.A.; Pogrebkov, A.K.; Polivanov, M.C.

1989-01-01

The inverse scattering method for Davey-Stewartson II (DS-II) equation including both soliton and continuous spectrum solutions is developed. The explicit formulae for N-soliton solutions are given. Note that our solitons decrease as |z| -2 with z tending to infinity. (author). 8 refs

Determination of Size Distributions in Nanocrystalline Powders by TEM, XRD and SAXS

DEFF Research Database (Denmark)

Jensen, Henrik; Pedersen, Jørgen Houe; Jørgensen, Jens Erik

2006-01-01

Crystallite size distributions and particle size distributions were determined by TEM, XRD, and SAXS for three commercially available TiO2 samples and one homemade. The theoretical Guinier Model was fitted to the experimental data and compared to analytical expressions. Modeling of the XRD spectra...... the size distribution obtained from the XRD experiments; however, a good agreement was obtained between the two techniques. Electron microscopy, SEM and TEM, confirmed the primary particle sizes, the size distributions, and the shapes obtained by XRD and SAXS. The SSEC78 powder and the commercially...

Solution structure of the human signaling protein RACK1

Directory of Open Access Journals (Sweden)

Papa Priscila F

2010-06-01

Full Text Available Abstract Background The adaptor protein RACK1 (receptor of activated kinase 1 was originally identified as an anchoring protein for protein kinase C. RACK1 is a 36 kDa protein, and is composed of seven WD repeats which mediate its protein-protein interactions. RACK1 is ubiquitously expressed and has been implicated in diverse cellular processes involving: protein translation regulation, neuropathological processes, cellular stress, and tissue development. Results In this study we performed a biophysical analysis of human RACK1 with the aim of obtaining low resolution structural information. Small angle X-ray scattering (SAXS experiments demonstrated that human RACK1 is globular and monomeric in solution and its low resolution structure is strikingly similar to that of an homology model previously calculated by us and to the crystallographic structure of RACK1 isoform A from Arabidopsis thaliana. Both sedimentation velocity and sedimentation equilibrium analytical ultracentrifugation techniques showed that RACK1 is predominantly a monomer of around 37 kDa in solution, but also presents small amounts of oligomeric species. Moreover, hydrodynamic data suggested that RACK1 has a slightly asymmetric shape. The interaction of RACK1 and Ki-1/57 was tested by sedimentation equilibrium. The results suggested that the association between RACK1 and Ki-1/57(122-413 follows a stoichiometry of 1:1. The binding constant (KB observed for RACK1-Ki-1/57(122-413 interaction was of around (1.5 ± 0.2 × 106 M-1 and resulted in a dissociation constant (KD of (0.7 ± 0.1 × 10-6 M. Moreover, the fluorescence data also suggests that the interaction may occur in a cooperative fashion. Conclusion Our SAXS and analytical ultracentrifugation experiments indicated that RACK1 is predominantly a monomer in solution. RACK1 and Ki-1/57(122-413 interact strongly under the tested conditions.

Structure and interaction of silk fibroin and graphene oxide in concentrated solution under shear.

Science.gov (United States)

Zhang, Chao; Shao, Huili; Luo, Jie; Hu, Xuechao; Zhang, Yaopeng

2018-02-01

Considering the high biocompatibility of regenerated silk fibroin (RSF) and the good enhancement effect of graphene oxide (GO), various RSF/GO composite materials have been previously investigated, and found that GO plays a vital role in the fabrication of high-performance RSF/GO materials. However, its effects on the structure of RSF solution are unclear. Therefore, in this work, we studied the rheological and optical properties, as well as the aggregation behavior of concentrated RSF/GO solution in response to applied shear. The results demonstrated that the presence of GO sheets in RSF solution increased the shear resistance, while delayed the sol-gel transition. Moreover, GO sheets were not favorable to the formation of the ordered structures of RSF. The results from small angle X-ray scattering (SAXS) of RSF/GO solution also showed that the shear process promoted the formation of RSF/GO interface. The data also provided insights into the structural evolution within the mixture solutions, which can be beneficial to the future design and fabrication of nanofiller-reinforced high-performance materials. Copyright © 2017 Elsevier B.V. All rights reserved.

Formation process of hierarchical structures in crystalline polymers as analyzed by simultaneous measurements of small-angle X-ray scattering and other techniques

International Nuclear Information System (INIS)

Yamamoto, Katsuhiro; Sakurai, Shinichi

2006-01-01

Crystalline polymers spontaneously form hierarchical structures, which provide us a potential use as a specialty material. Recently, not only a crystalline homopolymer but also semi-crystalline block copolymers and crystalline polymer blends have been attracting interests for the study of a hierarchical structure. In order to analyze such hierarchical structures in a variety of length scales, a simultaneous measurement of small-(SAXS) and wide-angle (WAXS) X-ray scattering with differential scanning calorimetry (DSC), or with small-angle light scattering (Hv-SALS) are most suitable. In this review, we show some examples of the simultaneous measurements. With DSC, exothermic heat flow can be simultaneously measured with X-ray scattering. On the other hand, with Hv-SALS it is possible to analyze evolution of a spherulitic structure, which is the structure at the highest rank in the hierarchy. For both cases, one can realize that it is impossible to obtain good statistics for SAXS and WAXS measurements without synchrotron radiations. (author)

Estimation of degree of polymerization of poly-acrylonitrile-grafted carbon nanotubes using Guinier plot of small angle x-ray scattering.

Science.gov (United States)

Cho, Hyunjung; Jin, Kyeong Sik; Lee, Jaegeun; Lee, Kun-Hong

2018-07-06

Small angle x-ray scattering (SAXS) was used to estimate the degree of polymerization of polymer-grafted carbon nanotubes (CNTs) synthesized using a 'grafting from' method. This analysis characterizes the grafted polymer chains without cleaving them from CNTs, and provides reliable data that can complement conventional methods such as thermogravimetric analysis or transmittance electron microscopy. Acrylonitrile was polymerized from the surface of the CNTs by using redox initiation to produce poly-acrylonitrile-grafted CNTs (PAN-CNTs). Polymerization time and the initiation rate were varied to control the degree of polymerization. Radius of gyration (R g ) of PAN-CNTs was determined using the Guinier plot obtained from SAXS solution analysis. The results showed consistent values according to the polymerization condition, up to a maximum R g  = 125.70 Å whereas that of pristine CNTs was 99.23 Å. The dispersibility of PAN-CNTs in N,N-dimethylformamide was tested using ultraviolet-visible-near infrared spectroscopy and was confirmed to increase as the degree of polymerization increased. This analysis will be helpful to estimate the degree of polymerization of any polymer-grafted CNTs synthesized using the 'grafting from' method and to fabricate polymer/CNT composite materials.

An Analytical Method of Auxiliary Sources Solution for Plane Wave Scattering by Impedance Cylinders

DEFF Research Database (Denmark)

Larsen, Niels Vesterdal; Breinbjerg, Olav

2004-01-01

Analytical Method of Auxiliary Sources solutions for plane wave scattering by circular impedance cylinders are derived by transformation of the exact eigenfunction series solutions employing the Hankel function wave transformation. The analytical Method of Auxiliary Sources solution thus obtained...

Studying nanostructure gradients in injection-molded polypropylene/montmorillonite composites by microbeam small-angle x-ray scattering

DEFF Research Database (Denmark)

Stribeck, Norbert; Schneider, Konrad; Zeinolebadi, Ahmad

2014-01-01

The core–shell structure in oriented cylindrical rods of polypropylene (PP) and nanoclay composites (NCs) from PP and montmorillonite (MMT) is studied by microbeam small-angle x-ray scattering (SAXS). The structure of neat PP is almost homogeneous across the rod showing regular semicrystalline......-shaped phyllosilicate filler particles....

X-ray small angle scattering of polymer solutions

International Nuclear Information System (INIS)

Koyama, Ryuzo

1975-01-01

In recent papers, the calculated results were reported on the angular dependence of the intensity of scattered light or X-ray by chain polymers, on the basis of a stiff chain model. As the results, the curves of S 2 P (theta) corresponding to Kratky plot, for different molecular expansion, showed a plateau, and the height of the plateau was proportional to the inverse of molecular expansion coefficient α 2 . But as seen later, there is some possibility that the assumption made in the calculation overestimated the expansion of small segments which theoretically determines scattering curves at large scattering angles, such as the plateau. Accordingly, modified calculation was carried out by adopting the stiff chain polymer model as the previous case. When the contour length of a chain segment is very long, it can be treated approximately as a Gaussian coil, thus the equation for a chain segment expansion coefficient α (t) was obtained. Then the mean square distance of chain segments of polymer molecules was able to be determined, and the equation for a particle scattering factor P(theta) was obtained. The numerical calculation of P(theta) showed that this modified assumption considerably decreased the effect of molecular expansion on P(theta), and the curves of S 2 P(theta) increased monotonously without showing the plateau. The result of this calculation was compared with the experimental curves of polystyrene-toluene solution, and the agreement better than before was obtained. (Kako, I.)

Gelation of Photonic Microdomain Structures Formed in Semi-Dilute Solutions of Ultra-High-Molecular-Weight Polystyrene-b-Polybutadiene with Various Polybutadiene Contents

International Nuclear Information System (INIS)

Okamoto, S; Ito, S; Ando, K; Mouri, M; Ikeda, A; Hasegawa, H; Koshikawa, N

2010-01-01

Well-ordered microdomain structures were obtained in semi-dilute solutions and successfully stabilized by gelation. We used polystyrene-b-polybutadiene (PS-b-PB) diblock copolymer with the weight-averaged molecular weight varying from several hundred thousands to millions g/mol. The solutions had iridescent colors because the domain spacing is on the order of the wavelength of visible light. As the structures are susceptible to distortion by flow or vibration, structural fixation was carried out by gelation. The polybutadiene used has the microstructure of 1,2-linkage and hence the chains can be cross-linkable. The Small-Angle X-ray Scattering and the UV-vis spectroscopic measurements showed that in the case of PS-b-PBs with the PB volume fraction, φ PB , greater than about 50 vol % the microdomain structures were successfully fixed by gelation, while largely distorted in the case of those with φ PB < ca. 50 vol %. The SAXS scattering intensities were quantitatively analyzed by the scattering functions numerically calculated based on the one- and two-dimensional paracrystal theories and on the concentration fluctuation between the polymers and the solvent molecules.

Factorization properties and spurious solutions in N-body scattering theories

International Nuclear Information System (INIS)

Vanzani, V.

1979-01-01

The origin of spurious solutions in N-body scattering equations is discussed. It is shown that spurious solutions are expected because of specific factorization properties of the homogeneous equations. The equations proposed by Rosenberg, by Mitra, Gillespie, Sugar and Panchapakesan, by Takahashi and Mishima, by Alessandrini, by Sasakawa, by Sloan, Bencze and Redish, by Weinberg and van Winter and by Avishai are considered. It is explicitly shown that spurious multipliers arise from repeated employment of resolvent equations or, equiValently, from generalized iteration procedure

Laser ablation and injection moulding as techniques for producing micro channels compatible with Small Angle X-Ray Scattering

DEFF Research Database (Denmark)

Haider, R.; Marmiroli, B.; Gavalas, I.

2018-01-01

Microfluidic mixing is an important means for in-situ sample preparation and handling while Small Angle X-Ray Scattering (SAXS) is a proven tool for characterising (macro-)molecular structures. In combination those two techniques enable investigations of fast reactions with high time resolution......, the requirement for low scattering especially limits the techniques suitable for producing the mixer, as the fabrication process can induce molecular orientations and stresses that can adversely influence the scattering signal. Not only is it important to find a production method that results in a device with low...

Inverse scattering solution of the Chew-Low equation

International Nuclear Information System (INIS)

Nakano, K.

1985-01-01

Techniques for solving the inverse scattering problem are applied to the Chew-Low equation to obtain the nucleon form factor directly from the experimental phase shifts. A new dispersion relation is derived for the P 11 wave because of its sign-changing phase shift. A self-consistent solution for each channel is obtained, but the universality of form factor is not confirmed. Also, an iterative procedure based on Omnes' method is developed in order to solve coupled-channel, singular integral equations. (orig.)

SAXS study of sterically stabilized lipid nanocarriers functionalized by DNA

Czech Academy of Sciences Publication Activity Database

Angelov, Borislav; Angelova, A.; Filippov, Sergey K.; Karlsson, G.; Terrill, N.; Lesieur, S.; Štěpánek, Petr

2012-01-01

Roč. 351, č. 1 (2012), s. 012004 ISSN 1742-6588. [SANS-YuMO User Meeting. Dubna, 27.05.2011-30.05.2011] Institutional research plan: CEZ:AV0Z40500505 Keywords : SAXS * vesicles * self-assembly Subject RIV: CD - Macromolecular Chemistry

An Assessment of Critical Dimension Small Angle X-ray Scattering Metrology for Advanced Semiconductor Manufacturing

Energy Technology Data Exchange (ETDEWEB)

Settens, Charles M. [State Univ. of New York (SUNY), Albany, NY (United States)

2015-01-01

Simultaneous migration of planar transistors to FinFET architectures, the introduction of a plurality of materials to ensure suitable electrical characteristics, and the establishment of reliable multiple patterning lithography schemes to pattern sub-10 nm feature sizes imposes formidable challenges to current in-line dimensional metrologies. Because the shape of a FinFET channel cross-section immediately influences the electrical characteristics, the evaluation of 3D device structures requires measurement of parameters beyond traditional critical dimension (CD), including their sidewall angles, top corner rounding and footing, roughness, recesses and undercuts at single nanometer dimensions; thus, metrologies require sub-nm and approaching atomic level measurement uncertainty. Synchrotron critical dimension small angle X-ray scattering (CD-SAXS) has unique capabilities to non-destructively monitor the cross-section shape of surface structures with single nanometer uncertainty and can perform overlay metrology to sub-nm uncertainty. In this dissertation, we perform a systematic experimental investigation using CD-SAXS metrology on a hierarchy of semiconductor 3D device architectures including, high-aspect-ratio contact holes, H2 annealed Si fins, and a series of grating type samples at multiple points along a FinFET fabrication process increasing in structural intricacy and ending with fully fabricated FinFET. Comparative studies between CD-SAXS metrology and other relevant semiconductor dimensional metrologies, particularly CDSEM, CD-AFM and TEM are used to determine physical limits of CD-SAXS approach for advanced semiconductor samples. CD-SAXS experimental tradeoffs, advice for model-dependent analysis and thoughts on the compatibility with a semiconductor manufacturing environment are discussed.

Measuring the molecular dimensions of wine tannins: comparison of small-angle X-ray scattering, gel-permeation chromatography and mean degree of polymerization.

Science.gov (United States)

McRae, Jacqui M; Kirby, Nigel; Mertens, Haydyn D T; Kassara, Stella; Smith, Paul A

2014-07-23

The molecular size of wine tannins can influence astringency, and yet it has been unclear as to whether the standard methods for determining average tannin molecular weight (MW), including gel-permeation chromatography (GPC) and depolymerization reactions, are actually related to the size of the tannin in wine-like conditions. Small-angle X-ray scattering (SAXS) was therefore used to determine the molecular sizes and corresponding MWs of wine tannin samples from 3 and 7 year old Cabernet Sauvignon wine in a variety of wine-like matrixes: 5-15% and 100% ethanol; 0-200 mM NaCl and pH 3.0-4.0, and compared to those measured using the standard methods. The SAXS results indicated that the tannin samples from the older wine were larger than those of the younger wine and that wine composition did not greatly impact on tannin molecular size. The average tannin MWs as determined by GPC correlated strongly with the SAXS results, suggesting that this method does give a good indication of tannin molecular size in wine-like conditions. The MW as determined from the depolymerization reactions did not correlate as strongly with the SAXS results. To our knowledge, SAXS measurements have not previously been attempted for wine tannins.

A solution of the monoenergetic neutral particle transport equation for adjacent half-spaces with anisotropic scattering

Energy Technology Data Exchange (ETDEWEB)

Ganapol, B.D., E-mail: ganapol@cowboy.ame.arizona.edu [Department of Aerospace and Mechanical Engineering, University of Arizona, Tucson, AZ (United States); Mostacci, D.; Previti, A. [Montecuccolino Laboratory, University of Bologna, Via dei Colli, 16, I-40136 Bologna (Italy)

2016-07-01

We present highly accurate solutions to the neutral particle transport equation in a half-space. While our initial motivation was in response to a recently published solution based on Chandrasekhar's H-function, the presentation to follow has taken on a more comprehensive tone. The solution by H-functions certainly did achieved high accuracy but was limited to isotropic scattering and emission from spatially uniform and linear sources. Moreover, the overly complicated nature of the H-function approach strongly suggests that its extension to anisotropic scattering and general sources is not at all practical. For this reason, an all encompassing theory for the determination of highly precise benchmarks, including anisotropic scattering for a variety of spatial source distributions, is presented for particle transport in a half-space. We illustrate the approach via a collection of cases including tables of 7-place flux benchmarks to guide transport methods developers. The solution presented can be applied to a considerable number of one and two half-space transport problems with variable sources and represents a state-of-the-art benchmark solution.

SAXS Studies of TiO2 Nanoparticles in Polymer Electrolytes and in Nanostructured Films

Directory of Open Access Journals (Sweden)

Sigrid Bernstorff

2010-11-01

Full Text Available Polymer electrolytes as nanostructured materials are very attractive components for batteries and opto-electronic devices. (PEO8ZnCl2 polymer electrolytes were prepared from PEO and ZnCl2. The nanocomposites (PEO8ZnCl2/TiO2 themselves contained TiO2 nanograins. In this work, the influence of the TiO2 nanograins on the morphology and ionic conductivity of the nanocomposite was systematically studied by transmission small-angle X-ray scattering (SAXS simultaneously recorded with wide-angle X-ray diffraction (WAXD and differential scanning calorimetry (DSC at the synchrotron ELETTRA. Films containing nanosized grains of titanium dioxide (TiO2 are widely used in the research of optical and photovoltaic devices. The TiO2 films, prepared by chemical vapor deposition and e-beam epitaxy, were annealed in hydrogen atmospheres in the temperature range between 20 °C and 900 °C in order to study anatase-rutile phase transition at 740 °C. Also, grazing-incidence small angle X-ray scattering (GISAXS spectra for each TiO2 film were measured in reflection geometry at different grazing incident angles. Environmentally friendly galvanic cells, as well as solar cells of the second generation, are to be constructed with TiO2 film as working electrode, and nanocomposite polymer as electrolyte.

Evolution and change of He bubbles in He-containing Ti films upon thermal treatment studied by small-angle X-ray scattering and transmission electron microscopy

Energy Technology Data Exchange (ETDEWEB)

Sun, Guangai [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); College of Nuclear Science and Technology, University of Science and Technology of China, Hefei, 230029 (China); Wu, Erdong, E-mail: ewu@imr.ac.cn [National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Huang, Chaoqiang [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); College of Nuclear Science and Technology, University of Science and Technology of China, Hefei, 230029 (China); Cheng, Chun [National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Yan, Guanyun [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); Wang, Xiaolin [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); College of Nuclear Science and Technology, University of Science and Technology of China, Hefei, 230029 (China); Liu, Shi [National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Tian, Qiang; Chen, Bo [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); Wu, Zhonghua [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Liu, Yi; Wang, Jie [Institute of Shanghai Apply Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

2014-05-02

Evolution and change of He bubbles in magnetron sputtering prepared He-containing Ti films under thermal treatment are studied by small-angle X-ray scattering (SAXS), transmission electron microscopy (TEM) and X-ray diffraction. Incorporation of He introduces a large number of He-vacancy clusters and some voids in the films, and significantly increases SAXS intensity and causes anisotropic scattering. The change of He induced defects during annealing is affected by thermal diffusion and migration of trapped He to the surface and between interfaces of He induced defects within the films. Annealing at 200 and 400 °C reduces intensity and anisotropy of SAXS, in accord with observed shrinking and disappearance of the voids. The simultaneous growth of non-uniformly distributed He bubbles to the sizes of 1–2 nm and a population level of 10{sup 5}/μm{sup 3} are detected in the temperature range. The changes are explained by migration and coalescence mechanisms, which requires low apparent activation energy. Inconsistence between TEM and SAXS observations is noted and attributed to thinning induced internal stress relaxation of TEM specimen. Remarkable enlargement of He bubbles, associated with increased SAXS intensity and fractal dimension, is observed after 600 °C annealing, indicating involvement of Ostwald Ripening (OR) mechanism. The OR process dominates at 800 °C, where the high temperature provides activation energy for accelerated He dissociation from small bubbles into larger ones, and generating textured microstructure and agglomerated bubble clusters. The inhomogeneous bubble size distribution observed at this temperature covers a broad range of about 10–50 nm and possessing a population density level of 10{sup 3}/μm{sup 3}. - Highlights: • Change of He bubbles in thermally treated Ti–He films is studied by SAXS and TEM. • SAXS reveals size distribution and fractional population of He bubbles in films. • He-vacancy clusters in Ti–He film

Solution of the scattering T matrix equation in discrete complex momentum space

International Nuclear Information System (INIS)

Rawitscher, G.H.; Delic, G.

1984-01-01

The scattering solution to the Lippmann-Schwinger equation is expanded into a set of spherical Bessel functions of complex wave numbers, K/sub j/, with j = 1,2 , . . . , M. The value of each K/sub j/ is determined from the condition that the spherical Bessel function smoothly matches onto an asymptotically outgoing spherical Hankel (or Coulomb) function of the correct physical wave number at a matching point R. The spherical Bessel functions thus determined are Sturmian functions, and they form a complete set in the interval 0 to R. The coefficients of the expansion of the scattering function are determined by matrix inversion of a linear set of algebraic equations, which are equivalent to the solution of the T-matrix equation in complex momentum space. In view of the presence of a matching radius, no singularities are encountered for the Green's functions, and the inclusion of Coulomb potentials offers no computational difficulties. Three numerical examples are performed in order to illustrate the convergence of the elastic scattering matrix S with M. One of these consists of a set of coupled equations which describe the breakup of a deuteron as it scatters from the nucleus on 58 Ni. A value of M of 15 or less is found sufficient to reproduce the exact S matrix element to an accuracy of four figures after the decimal point

Total Reflection X-ray Fluorescence Analysis (TXRF) using the high flux SAXS camera

CERN Document Server

Wobrauschek, P; Pepponi, G; Bergmann, A; Glatter, O

2002-01-01

Combining the high photon flux from a rotating anode X-ray tube with an X-ray optical component to focus and monochromatize the X-ray beam is the most promising instrumentation for best detection limits in the modern XRF laboratory. This is realized by using the design of a high flux SAXS camera in combination with a 4 kW high brilliant rotating Cu anode X-ray tube with a graded elliptically bent multilayer and including a new designed module for excitation in total reflection geometry within the beam path. The system can be evacuated thus reducing absorption and scattering of air and removing the argon peak in the spectra. Another novelty is the use of a Peltier cooled drift detector with an energy resolution of 148 eV at 5.9 keV and 5 mm sup 2 area. For Co detection limits of about 300 fg determined by a single element standard have been achieved. Testing a real sample NIST 1643d led to detection limits in the range of 300 ng/l for the medium Z.

Revealing the Dimeric Crystal and Solution Structure of β-Lactoglobulin at pH 4 and Its pH and Salt Dependent Monomer–Dimer Equilibrium

DEFF Research Database (Denmark)

Khan, Sanaullah; Ipsen, Richard; Almdal, Kristoffer

2018-01-01

The dimeric structure of bovine β-lactoglobulin A (BLGA) at pH 4.0 was solved to 2.0 Å resolution. Fitting the BLGA pH 4.0 structure to SAXS data at low ionic strength (goodness of fit R-factor = 3.6%) verified the dimeric state in solution. Analysis of the monomer–dimer equilibrium at varying pH...... and ionic strength by SAXS and scattering modeling showed that BLGA is dimeric at pH 3.0 and 4.0, shifting toward a monomer at pH 2.2, 2.6, and 7.0 yielding monomer/dimer ratios of 80/20%, 50/50%, and 25/75%, respectively. BLGA remained a dimer at pH 3.0 and 4.0 in 50–150 mM NaCl, whereas the electrostatic...... shielding raised the dimer content at pH 2.2, 2.6, and 7.0, i.e., below and above the pI. Overall, the findings provide new insights into the molecular characteristics of BLGA relevant for dairy product formulations and for various biotechnological and pharmaceutical applications....

General solution of superconvergent sum rules for scattering of I=1 reggeons on baryons

International Nuclear Information System (INIS)

Grigoryan, A.A.; Khachatryan, G.N.

1986-01-01

Superconvergent sum rules for reggeon-particle scattering are applied to scattering of reggeons α i (i=π, ρ, A 2 ) with isospin I=1 on baryons with strangeness S=-1. The saturation scheme of these sum rules is determined on the basis of experimental data. Two series of baryon resonances with arbitrary isospins I and spins J=I+1/2 and J=I-1/2 are predicted. A general solution for vertices of interaction of these resonances with α i is found. Predictions for coupling vertices B α i B'(B, B'=Λ, Σ, Σ * ) agree well with the experiment. It is shown that the condition of sum rules saturation by minimal number of resonances brings to saturation schemes resulting from experimental data. A general solution of sum rules for scattering of α i reggeons on Ξ and Ω hyperons is analyzed

A modulated differential scanning calorimetry and small-angle x-ray scattering study of the interfacial region in structured latices

Directory of Open Access Journals (Sweden)

Hourston Douglas J.

2001-01-01

Full Text Available The interfacial structure of poly(styrene (PS-poly(methyl acrylate (PMA structured latices has been investigated by means of modulated-temperature differential scanning calorimetry (M-TDSC and small-angle x-ray scattering (SAXS. The differential of heat capacity, dCp/dT, signal from M-TDSC was used to quantify the weight fraction of interface in these latices. For PS-PMA (50:50 by weight structured latices in which the PS component had different crosslink densities (0, 1, 3, 5 and 10 mol% of crosslinking agent, the weight fraction of interface was about 13%. With increasing crosslink density, the fraction of interface increased only slightly. A core-shell model has been used to analyse SAXS data for these PS-PMA latices. M-TDSC can only provide information about the weight fraction of interface, but the combination of M-TDSC and SAXS can provide much more information on the morphology of such structured latices.

Quantitative analysis and relevant features of the scientific literature related to SAXS and SANS

International Nuclear Information System (INIS)

Craievich, Aldo F; Fischer, Hannes

2010-01-01

We present and discuss here numerical information derived from a systematic searching of scientific papers related to SAXS and SANS published in indexed journals - from 1945 until nowadays - recorded by the Web of Science Data Bank (WoS). We have detected interesting features regarding the time dependence of the number of papers/year, N(t), indicating the existence of three well-defined periods of historical evolution with rather well-defined boundaries. All three periods exhibit a positive and approximately linear variation of N(t) but, at the two transitions between periods, the rate of growth exhibits clear and strong increases. Differences of the historical evolutions in the numbers of papers/year related to SAXS and to SANS were established. The different behaviours regarding the numbers of papers/year related to SAXS and to SANS and the existence of three different and well defined periods for N(t) can be qualitatively understood as a consequence of the progressive and increasing availability along the last three decades of very brilliant synchrotrons, last generation commercial X-ray sources, new neutron facilities, powerful computers and novel theoretical approaches for SAS data analysis. The rates of growth in the number of papers/year published by authors from a set of different countries are approximately constant along the last two decades. For other countries we have detected a slowing down effect in the number of papers/year while a clear acceleration could be noticed for the production of SAS papers by authors from several emerging countries. These opposite trends compensate in such a way that the number of SAS (SAXS+SAXS) articles published per year all around the world maintained a vigorous linear growth - during more than 20 years - at a constant rate of 60 papers/year, without any indication of eventual saturation. The observed distribution of articles among different journals indicates that a very high fraction of the volume of SAS research is

Structural features of Fab fragments of rheumatoid factor IgM-RF in solution

International Nuclear Information System (INIS)

Volkov, V. V.; Lapuk, V. A.; Shtykova, E. V.; Stepina, N. D.; Dembo, K. A.; Sokolova, A. V.; Amarantov, S. V.; Timofeev, V. P.; Ziganshin, R. Kh.; Varlamova, E. Yu.

2008-01-01

The structural features of the Fab fragments of monoclonal (Waldenstroem's disease) immunoglobulin M (IgM) and rheumatoid immunoglobulin M (IgM-RF) were studied by a complex of methods, including small-angle X-ray scattering (SAXS), electron spin resonance (ESR), and mass spectrometry (MS). The Fab-RF fragment was demonstrated to be much more flexible in the region of interdomain contacts, the molecular weights and the shapes of the Fab and Fab-RF macromolecules in solution being only slightly different. According to the ESR data, the rotational correlation time for a spin label introduced into the peptide sequence for Fab is twice as large as that for Fab-RF (21±2 and 11±1 ns, respectively), whereas the molecular weights of these fragments differ by only 0.5% (mass-spectrometric data), which correlates with the results of molecular-shape modeling by small-angle X-ray scattering. The conclusion about the higher flexibility of the Fab-RF fragment contributes to an understanding of the specificity of interactions between the rheumatoid factor and the antigens of the own organism.

Light scattering by coated sphere immersed in absorbing medium: a comparison between the FDTD and analytic solutions

Energy Technology Data Exchange (ETDEWEB)

Sun Wenbo E-mail: w.sun@larc.nasa.gov; Loeb, Norman G.; Fu Qiang

2004-02-01

A recently developed finite-difference time domain scheme is examined using the exact analytic solutions for light scattering by a coated sphere immersed in an absorbing medium. The relative differences are less than 1% in the extinction, scattering, and absorption efficiencies and less than 5% in the scattering phase functions. The definition of apparent single-scattering properties is also discussed.

Efficient Numerical Solution of Coupled Radial Differential Equations in Multichannel Scattering Problems

International Nuclear Information System (INIS)

Houfek, Karel

2008-01-01

Numerical solution of coupled radial differential equations which are encountered in multichannel scattering problems is presented. Numerical approach is based on the combination of the exterior complex scaling method and the finite-elements method with the discrete variable representation. This method can be used not only to solve multichannel scattering problem but also to find bound states and resonance positions and widths directly by diagonalization of the corresponding complex scaled Hamiltonian. Efficiency and accuracy of this method is demonstrated on an analytically solvable two-channel problem.

Healing X-ray scattering images

Directory of Open Access Journals (Sweden)

Jiliang Liu

2017-07-01

Full Text Available X-ray scattering images contain numerous gaps and defects arising from detector limitations and experimental configuration. We present a method to heal X-ray scattering images, filling gaps in the data and removing defects in a physically meaningful manner. Unlike generic inpainting methods, this method is closely tuned to the expected structure of reciprocal-space data. In particular, we exploit statistical tests and symmetry analysis to identify the structure of an image; we then copy, average and interpolate measured data into gaps in a way that respects the identified structure and symmetry. Importantly, the underlying analysis methods provide useful characterization of structures present in the image, including the identification of diffuse versus sharp features, anisotropy and symmetry. The presented method leverages known characteristics of reciprocal space, enabling physically reasonable reconstruction even with large image gaps. The method will correspondingly fail for images that violate these underlying assumptions. The method assumes point symmetry and is thus applicable to small-angle X-ray scattering (SAXS data, but only to a subset of wide-angle data. Our method succeeds in filling gaps and healing defects in experimental images, including extending data beyond the original detector borders.

Data Analysis Of Small Angle X-Ray Solution Scattering And Its ...

African Journals Online (AJOL)

Small Angle X-ray Scattering analysis was used for the study of the protein, Human Tumour Necrosis Factor (TNF) homogeneously dispersed in solution. The experiment consisted in sending a well collimated beam of synchrotron radiation of wavelength, λ through the sample and measuring the variation of the intensity as a ...

Beyond simple small-angle X-ray scattering: developments in online complementary techniques and sample environments.

Science.gov (United States)

Bras, Wim; Koizumi, Satoshi; Terrill, Nicholas J

2014-11-01

Small- and wide-angle X-ray scattering (SAXS, WAXS) are standard tools in materials research. The simultaneous measurement of SAXS and WAXS data in time-resolved studies has gained popularity due to the complementary information obtained. Furthermore, the combination of these data with non X-ray based techniques, via either simultaneous or independent measurements, has advanced understanding of the driving forces that lead to the structures and morphologies of materials, which in turn give rise to their properties. The simultaneous measurement of different data regimes and types, using either X-rays or neutrons, and the desire to control parameters that initiate and control structural changes have led to greater demands on sample environments. Examples of developments in technique combinations and sample environment design are discussed, together with a brief speculation about promising future developments.

James Wertsi ja SaxEsti ühiskontsert. "Valge gospel" asub taas tuurile

Index Scriptorium Estoniae

2007-01-01

Ameerika laulja ja kitarristi James Wertsi ning saksofonikvarteti SaxEst kontserdituurist Eestis algusega 1. dets. Haljala rahvamajast. Kontserdituurist "Valge gospel" alates 11. dets. kuues Eestimaa kirikus (viimane kontsert 20. dets. Tallinna Linnahallis)

Quasielastic scattering of slow-neutron in water-alcohol solutions

Directory of Open Access Journals (Sweden)

N. O. Atamas

2010-06-01

Full Text Available Research of molecules dynamics of solutions “water - propyl alcohol” of different concentration at the temperature 281 K is conducted by the method of slow-neutron quasi-elastic scattering. There were experimentally exposed the feature of effective self-diffusion coefficient of molecules of the indicated solutions. Based on the time- scale hierarchy the division of selfdiffusion coefficient to one-particle and collective contributions was conducted, and the time of the molecules settled life in position of equilibrium was calculated. There were also exposed the feature of self-diffusion concentration dependence of coefficient of self-diffusion and his selfpart contribution, namely: presence of two minimums is in the areas of concentrations (0,04 ÷ 0,05 of mass fraction and (0,18 ÷ 0,22 m.c. of the alcohol and continuous character of diffusion at concentrations higher then 0,4 m.c. of the alcohol. It is shown that the indicated concentration areas correspond the certain local structures of investigational solution.

Time-resolved SAXS measurements facilitated by online HPLC buffer exchange

DEFF Research Database (Denmark)

Jensen, Malene Hillerup; Toft, Katrine Nørgaard; David, Gabriel

2010-01-01

continuous or stopped flow. In this paper a method for obtaining TR-SAXS data from systems where the reaction is triggered by removal of a species is presented. This method is based on fast buffer exchange over a short desalting column facilitated by an online HPLC (high-performance liquid chromatography...

Constrained Maximum Likelihood Estimation of Relative Abundances of Protein Conformation in a Heterogeneous Mixture from Small Angle X-Ray Scattering Intensity Measurements

Science.gov (United States)

Onuk, A. Emre; Akcakaya, Murat; Bardhan, Jaydeep P.; Erdogmus, Deniz; Brooks, Dana H.; Makowski, Lee

2015-01-01

In this paper, we describe a model for maximum likelihood estimation (MLE) of the relative abundances of different conformations of a protein in a heterogeneous mixture from small angle X-ray scattering (SAXS) intensities. To consider cases where the solution includes intermediate or unknown conformations, we develop a subset selection method based on k-means clustering and the Cramér-Rao bound on the mixture coefficient estimation error to find a sparse basis set that represents the space spanned by the measured SAXS intensities of the known conformations of a protein. Then, using the selected basis set and the assumptions on the model for the intensity measurements, we show that the MLE model can be expressed as a constrained convex optimization problem. Employing the adenylate kinase (ADK) protein and its known conformations as an example, and using Monte Carlo simulations, we demonstrate the performance of the proposed estimation scheme. Here, although we use 45 crystallographically determined experimental structures and we could generate many more using, for instance, molecular dynamics calculations, the clustering technique indicates that the data cannot support the determination of relative abundances for more than 5 conformations. The estimation of this maximum number of conformations is intrinsic to the methodology we have used here. PMID:26924916

Structure of Nanoporous Biocarbon for Hydrogen Storage as Determined by Small Angle X-Ray Scattering

Science.gov (United States)

Wood, Mikael; Burress, J.; Pobst, J.; Carter, S.; Pfeifer, P.; Wexler, C.; Shah, P.; Suppes, G.

2008-03-01

As a member of the Alliance for Collaborative Research in Alternative Fuel Technology (ALL-CRAFT) our research group studies the properties of nanoporous biocarbon, produced from waste corn cob, with the goal of achieving the Department of Energy's gravimetric and volumetric standards for both hydrogen and methane gas storage. Small Angle X-Ray Scattering (SAXS) is a valuable tool in our investigation of the geometry of the pore space in our carbon samples. In this talk, we will compare the experimental SAXS data with theoretical results for various pore geometries to determine which pore models are consistent with experiment. Using data from nitrogen adsorption isotherms, along with SAXS, yields significant structural information about the pore space. This analysis should allow us to fully optimize our production process and to achieve the DOE's target storage capacities. This work supported by: 1. National Science Foundation (PFI-0438469) 2. U.S. Department of Education (P200A040038) 3. U.S. Department of Energy (DE-AC02-06CH11357) 4. University of Missouri (RB-06-040) 5. U.S. Department of Defense (N00164-07-P-1306) 6. U.S. Department of Energy (DE-FG02-07ER46411)

Combined in situ small and wide angle X-ray scattering studies of TiO2 nano-particle annealing to 1023 K

DEFF Research Database (Denmark)

Kehres, Jan; Andreasen, Jens Wenzel; Krebs, Frederik C

2010-01-01

Combined in situ small- and wide-angle X-ray scattering (SAXS/WAXS) studies were performed in a recently developed laboratory setup to investigate the dynamical properties of dry oleic acid-capped titanium dioxide nanorods during annealing in an inert gas stream in a temperature interval of 298-1...

Semiclassical series solution of the generalized phase shift atom--diatom scattering equations

International Nuclear Information System (INIS)

Squire, K.R.; Curtiss, C.F.

1980-01-01

A semiclassical series solution of the previously developed operator form of the generalized phase shift equations describing atom--diatom scattering is presented. This development is based on earlier work which led to a double series in powers of Planck's constant and a scaling parameter of the anisotropic portion of the intermolecular potential. The present solution is similar in that it is a double power series in Planck's constant and in the difference between the spherical radial momentum and a first order approximation. The present series solution avoids difficulties of the previous series associated with the classical turning point

Repeated sorption of water in SBA-15 investigated by means of in situ small-angle x-ray scattering

International Nuclear Information System (INIS)

Erko, M; Paris, O; Wallacher, D; Findenegg, G H

2012-01-01

The effect of repeated cycles of water adsorption/desorption on the structural stability of ordered mesoporous silica SBA-15 is studied by small-angle x-ray scattering (SAXS). In situ sorption measurements are conducted using a custom-built sorption apparatus in connection with a laboratory SAXS setup. Two striking irreversible changes are observed in the sorption isotherms as derived from the integrated SAXS intensity. First, the capillary condensation pressure shifts progressively to lower relative pressure values with increasing number of sorption cycles. This effect is attributed to chemisorption of water at the silica walls, resulting in a change of the fluid-wall interaction. Second, the sorption cycles do not close completely at vanishing vapour pressure, suggesting that progressively more water remains trapped within the porous material after each cycle. This effect is interpreted to be the result of an irreversible collapse of parts of mesopores, originating from pore wall deformation due to the large Laplace pressure of water acting on the pore walls at capillary condensation and capillary evaporation. (paper)

Small angle X-ray scattering on concentrated hemoglobin solutions

International Nuclear Information System (INIS)

Zinke, M.; Damaschun, G.; Mueller, J.J.; Ruckpaul, K.

1978-01-01

The small-angle X-ray scattering technique was used to determine the intermolecular structure and interaction potentials in oxi-and deoxi-hemoglobin solutions. The pair correlation function obtained by the ZERNICKE-PRINS equation characterizes the intermolecular structure of the hemoglobin molecules. The intermolecular structure is concentration dependent. The hemoglobin molecules have a 'short range order structure' with a range of about 4 molecule diameters at 324 g/l. The potential functions of the hemoglobin-hemoglobin interaction have been determined on the basis of fluid theories. Except for the deoxi-hemoglobin solution having the concentration 370 g/l, the pair interaction consists in a short repulsion and a weak short-range attraction against kT. The potential minimum is between 1.2 - 1.5 nm above the greatest hemoglobin diameter. (author)

Determination of the thermodynamic state of concentrated hemoglobin solutions by means of small angle X-ray scattering

International Nuclear Information System (INIS)

Zinke, M.

1979-01-01

Exemplified by hemoglobin, the thermodynamic equilibrium properties of the dissolved macromolecular system could be determined solely from the small angle X-ray scattering of concentrated macromolecular solutions via the intermolecular structure of the dissolved macromolecules and their intermolecular potentials. From the scattering experiment on concentrated Hb solutions the concentration dependence of the following properties of the dissolved Hb system were determined: fluctuation, isothermic compressibility, internal energy, surface tension, and osmotic pressure. (author)

Determination of the quaternary structural states of bovine casein by small-angle X-ray scattering: submicellar and micellar forms

International Nuclear Information System (INIS)

Kumosinski, T.F.; Pessen, H.; Farrell, H.M. Jr.; Brumberger, H.

1988-01-01

Whole casein occurs in milk as a spherical colloidal complex of protein and salts called the casein micelle, with approximate average radii of 650 A as determined by electron microscopy. Removal of Ca2+ is thought to result in dissociation into smaller noncolloidal protein complexes called submicelles. Hydrodynamic and light scattering studies on whole casein submicelles suggest that they are predominantly spherical particles with a hydrophobic core. To investigate whether the integrity of a hydrophobically stabilized submicellar structure is preserved in the electrostatically stabilized colloidal micellar structure, small-angle X-ray scattering (SAXS) experiments were undertaken on whole casein from bovine milk under submicellar and micellar conditions. All SAXS results showed multiple Gaussian character and could be analyzed best by nonlinear regression in place of the customary Guinier plot. Analysis of the SAXS data for submicellar casein showed two Gaussian components which could be interpreted in terms of a particle with two concentric regions of different electron density, designated as a compact core and a loose shell, respectively. The submicelle was found to have an average molecular weight of 285,000 +/- 14,600 and a mass fraction of higher electron density core, k, of 0.212 +/- 0.028. The radius of gyration of the core, RC, was 37.98 +/- 0.01 A with an electron density difference, delta rho C, of 0.0148 +/- 0.0014 e-/A3, while the loose region had values of RL = 88.2 +/- 0.8 A with delta rho L = 0.0091 +/- 0.0003 e-/A3. Calculated distance distribution functions and normalized scattering curves also were consistent with an overall spherical particle with a concentric spherical inner core of higher electron density. (Abstract Truncated)

Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

OpenAIRE

Moussaid , A.; Schosseler , F.; Munch , J.; Candau , S.

1993-01-01

The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to t...

Radiative transfer equation accounting for rotational Raman scattering and its solution by the discrete-ordinates method

International Nuclear Information System (INIS)

Rozanov, Vladimir V.; Vountas, Marco

2014-01-01

Rotational Raman scattering of solar light in Earth's atmosphere leads to the filling-in of Fraunhofer and telluric lines observed in the reflected spectrum. The phenomenological derivation of the inelastic radiative transfer equation including rotational Raman scattering is presented. The different forms of the approximate radiative transfer equation with first-order rotational Raman scattering terms are obtained employing the Cabannes, Rayleigh, and Cabannes–Rayleigh scattering models. The solution of these equations is considered in the framework of the discrete-ordinates method using rigorous and approximate approaches to derive particular integrals. An alternative forward-adjoint technique is suggested as well. A detailed description of the model including the exact spectral matching and a binning scheme that significantly speeds up the calculations is given. The considered solution techniques are implemented in the radiative transfer software package SCIATRAN and a specified benchmark setup is presented to enable readers to compare with own results transparently. -- Highlights: • We derived the radiative transfer equation accounting for rotational Raman scattering. • Different approximate radiative transfer approaches with first order scattering were used. • Rigorous and approximate approaches are shown to derive particular integrals. • An alternative forward-adjoint technique is suggested as well. • An additional spectral binning scheme which speeds up the calculations is presented

Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water.

Science.gov (United States)

Tavagnacco, Letizia; Mason, Philip E; Neilson, George W; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W

2018-05-31

Insight into the molecular interactions of homotactic and heterotactic association of caffeine and pyridine in aqueous solution is given on the basis of both experimental and simulation studies. Caffeine is about 5 times more soluble in a 3 m aqueous pyridine solution than it is in pure water (an increase from ∼0.1 m to 0.5 m). At this elevated concentration the system becomes suitable for neutron scattering study. Caffeine-pyridine interactions were studied by neutron scattering and molecular dynamics simulations, allowing a detailed characterization of the spatial and orientational structure of the solution. It was found that while pyridine-caffeine interactions are not as strong as caffeine-caffeine interactions, the pyridine-caffeine interactions still significantly disrupted caffeine-caffeine stacking. The alteration of the caffeine-caffeine stacking, occasioned by the presence of pyridine molecules in solution and the consequent formation of heterotactic interactions, leads to the experimentally detected increase in caffeine solubility.

Beyond simple small-angle X-ray scattering: developments in online complementary techniques and sample environments

Directory of Open Access Journals (Sweden)

Wim Bras

2014-11-01

Full Text Available Small- and wide-angle X-ray scattering (SAXS, WAXS are standard tools in materials research. The simultaneous measurement of SAXS and WAXS data in time-resolved studies has gained popularity due to the complementary information obtained. Furthermore, the combination of these data with non X-ray based techniques, via either simultaneous or independent measurements, has advanced understanding of the driving forces that lead to the structures and morphologies of materials, which in turn give rise to their properties. The simultaneous measurement of different data regimes and types, using either X-rays or neutrons, and the desire to control parameters that initiate and control structural changes have led to greater demands on sample environments. Examples of developments in technique combinations and sample environment design are discussed, together with a brief speculation about promising future developments.

Evaluation of solution stability for two-component polydisperse systems by small-angle scattering

Science.gov (United States)

Kryukova, A. E.; Konarev, P. V.; Volkov, V. V.

2017-12-01

The article is devoted to the modelling of small-angle scattering data using the program MIXTURE designed for the study of polydisperse multicomponent mixtures. In this work we present the results of solution stability studies for theoretical small-angle scattering data sets from two-component models. It was demonstrated that the addition of the noise to the data influences the stability range of the restored structural parameters. The recommendations for the optimal minimization schemes that permit to restore the volume size distributions for polydisperse systems are suggested.

Structural study of concentrated micelle-solutions of sodium octanoate by light scattering

International Nuclear Information System (INIS)

Hayoun, Marc

1982-05-01

Structural investigation of sodium octanoate (CH 3 -(CH 2 ) 6 -COONa) by light scattering has been made to study properties of concentrated aqueous micelle-solutions. From static light scattering data, the micellar weight and shape have been determined. The monomer aggregation number and the apparent micellar charge have been confirmed. Quasi-elastic light scattering, has been used to measure the effective diffusion coefficient as a function of the volume fraction. Extrapolation to the c.m.c. give the hydrodynamic radius of the micelles. At low micelle-concentration, strong exchange reaction between monomers and micelles affects the Brownian motion and resulting is an increase in the diffusion coefficient. The experimental data show a strong hydrodynamic contribution to S(q) (factor structure) and D(q) (effective diffusion coefficient) arising from hard spheres interactions with a large repulsive potential. (author) [fr

Studying the dynamics of colloidal particles with digital holographic microscopy and electromagnetic scattering solutions

Directory of Open Access Journals (Sweden)

V. N. Manoharan

2011-09-01

Full Text Available Digital holographic microscopy (DHM can measure the 3D positions as well as the scattering properties of colloidal particles in a single 2D image. We describe DHM and our analysis of recorded holograms with exact scattering solutions, which permit the measurement of 3D particle positions with ∼10 nm precision and millisecond time resolution, and discuss studies of the Brownian dynamics of clusters of spheres with DHM.

Scattering Studies of Hydrophobic Monomers in Liposomal Bilayers: An Expanding Shell Model of Monomer Distribution

International Nuclear Information System (INIS)

Richter, Andrew; Dergunov, Sergey; Ganus, Bill; Thomas, Zachary; Pingali, Sai Venkatesh; Urban, Volker S.; Liu, Yun; Porcar, Lionel; Pinkhassik, Eugene

2011-01-01

Hydrophobic monomers partially phase separate from saturated lipids when loaded into lipid bilayers in amounts exceeding a 1:1 monomer/lipid molar ratio. This conclusion is based on the agreement between two independent methods of examining the structure of monomer-loaded bilayers. Complete phase separation of monomers from lipids would result in an increase in bilayer thickness and a slight increase in the diameter of liposomes. A homogeneous distribution of monomers within the bilayer would not change the bilayer thickness and would lead to an increase in the liposome diameter. The increase in bilayer thickness, measured by the combination of small-angle neutron scattering (SANS) and small-angle X-ray scattering (SAXS), was approximately half of what was predicted for complete phase separation. The increase in liposome diameter, measured by dynamic light scattering (DLS), was intermediate between values predicted for a homogeneous distribution and complete phase separation. Combined SANS, SAXS, and DLS data suggest that at a 1.2 monomer/lipid ratio approximately half of the monomers are located in an interstitial layer sandwiched between lipid sheets. These results expand our understanding of using self-assembled bilayers as scaffolds for the directed covalent assembly of organic nanomaterials. In particular, the partial phase separation of monomers from lipids corroborates the successful creation of nanothin polymer materials with uniform imprinted nanopores. Pore-forming templates do not need to span the lipid bilayer to create a pore in the bilayer-templated films.

Micellar Surfactant Association in the Presence of a Glucoside-based Amphiphile Detected via High-Throughput Small Angle X-ray Scattering

Energy Technology Data Exchange (ETDEWEB)

Stanic, Vesna [Brazilian Synchrotron Light Source, Campinas (Brazil); Broadbent, Charlotte [Columbia Univ., New York, NY (United States). Engineering Dept.; DiMasi, Elaine [Brookhaven National Lab. (BNL), Upton, NY (United States). Photon Sciences Division; Galleguillos, Ramiro [Lubrizol Advanced Materials, Cleveland, OH (United States); Woodward, Valerie [Lubrizol Advanced Materials, Cleveland, OH (United States)

2016-11-14

The interactions of mixtures of anionic and amphoteric surfactants with sugar amphiphiles were studied via high throughput small angle x-ray scattering (SAXS). The sugar amphiphile was composed of Caprate, Caprylate, and Oleate mixed ester of methyl glucoside, MeGCCO. Optimal surfactant interactions are sought which have desirable physical properties, which must be identified in a cost effective manner that can access the large phase space of possible molecular combinations. X-ray scattering patterns obtained via high throughput SAXS can probe a combinatorial sample space and reveal the incorporation of MeGCCO into the micelles and the molecular associations between surfactant molecules. Such data make it possible to efficiently assess the effects of the new amphiphiles in the formulation. A specific finding of this study is that formulations containing comparatively monodisperse and homogeneous surfactant mixtures can be reliably tuned by addition of NaCl, which swells the surfactant micelles with a monotonic dependence on salt concentration. In contrast, the presence of multiple different surfactants destroys clear correlations with NaCl concentration, even in otherwise similar series of formulations.

Nuclear inelastic scattering of synchrotron radiation on solutions of 57Fe complexes

International Nuclear Information System (INIS)

Vanko, Gy.; Vertes, A.; Bottyan, L.; Nagy, D.L.; Szilagyi, E.

2000-01-01

Nuclear inelastic resonant scattering of synchrotron radiation was applied to the study solutions of 57 Fe complexes. In order to reveal different inelastic contributions solutions of two different 57 Fe complexes of different molecular dimensions with solvents of substantially different viscosities were studied. We argue that the only former experiment available in the literature overestimates the role of the diffusivity in affecting the spectrum. The first direct observation of an intramolecular vibrational transition assisting the nuclear resonance absorption in a liquid is reported. (author)

A stochastic model of multiple scattering of charged particles: process, transport equation and solutions

International Nuclear Information System (INIS)

Papiez, L.; Moskvin, V.; Tulovsky, V.

2001-01-01

The process of angular-spatial evolution of multiple scattering of charged particles can be described by a special case of Boltzmann integro-differential equation called Lewis equation. The underlying stochastic process for this evolution is the compound Poisson process on the surface of the unit sphere. The significant portion of events that constitute compound Poisson process that describes multiple scattering have diffusional character. This property allows to analyze the process of angular-spatial evolution of multiple scattering of charged particles as combination of soft and hard collision processes and compute appropriately its transition densities. These computations provide a method of the approximate solution to the Lewis equation. (orig.)

A Study on Scattered Wave Amplitude Closed-Form Solution Calculation of Torsional Wave Mode by Reciprocity Theorem

International Nuclear Information System (INIS)

Lee, Jaesun; Cho, Younho; Achenbach, Jan D.

2016-01-01

Guided waves can be used for the inspection of long range pipelines. Surface corrosion is often found as a major defect type in pipelines. The reciprocity relation is a well-established theorem by which one can simplify complicated mathematical expressions. The approach has been already applied to plate and half-space structures to obtain the closed-form solutions of scattered amplitude. However, results for the case of cylindrical structures have not been reported yet. In this paper, the scattering of torsional waves, which is widely used in commercial applications, is explored by the reciprocity theorem approach. Obtaining closed-form solutions of the amplitudes of propagating waves is much simplified by using the reciprocal relation. The scattered amplitudes for elliptical and rectangular defect shapes are calculated with respect to defect depth and width, at frequencies between 0 and 500 kHz. The amplitude shows the periodic result as a function of frequency. The derived closed-form solutions can play a significant role in quantitative signal interpretation

A Study on Scattered Wave Amplitude Closed-Form Solution Calculation of Torsional Wave Mode by Reciprocity Theorem

Energy Technology Data Exchange (ETDEWEB)

Lee, Jaesun; Cho, Younho [Pusan National Univ., Pusan (Korea, Republic of); Achenbach, Jan D. [Northwestern Univ., Everston (United States)

2016-07-15

Guided waves can be used for the inspection of long range pipelines. Surface corrosion is often found as a major defect type in pipelines. The reciprocity relation is a well-established theorem by which one can simplify complicated mathematical expressions. The approach has been already applied to plate and half-space structures to obtain the closed-form solutions of scattered amplitude. However, results for the case of cylindrical structures have not been reported yet. In this paper, the scattering of torsional waves, which is widely used in commercial applications, is explored by the reciprocity theorem approach. Obtaining closed-form solutions of the amplitudes of propagating waves is much simplified by using the reciprocal relation. The scattered amplitudes for elliptical and rectangular defect shapes are calculated with respect to defect depth and width, at frequencies between 0 and 500 kHz. The amplitude shows the periodic result as a function of frequency. The derived closed-form solutions can play a significant role in quantitative signal interpretation.

Dynamic proton polarisation on polymers in solution: creating contrast in neutron scattering

International Nuclear Information System (INIS)

Grinten, M.G.D. van der

1995-01-01

Dynamic nuclear polarisation (DNP) as an alternative or additional method to create contrast in neutron small angle scattering has been investigated with emphasis on the study of polymers in solution. The need for high polarisations imposes specific requirements on the sample and its environment. Vitreous beads have been used as samples. Nuclear relaxation times show that they contain dissolved air. Parasitic scattering from the solvent is observed, probably arising from nanometer air bubbles. DNP is shown to be useful, in particular for samples that consist of mixtures of hydrogen-free and hydrogen-rich molecules, where the different molecules can be highlighted by changing the polarisation. ((orig.))

Light scattering measurements supporting helical structures for chromatin in solution.

Science.gov (United States)

Campbell, A M; Cotter, R I; Pardon, J F

1978-05-01

Laser light scattering measurements have been made on a series of polynucleosomes containing from 50 to 150 nucleosomes. Radii of gyration have been determined as a function of polynucleosome length for different ionic strength solutions. The results suggest that at low ionic strength the chromatin adopts a loosely helical structure rather than a random coil. The helix becomes more regular on increasing the ionic strength, the dimension resembling those proposed by Finch and Klug for their solenoid model.

Evaluation of back scatter interferometry, a method for detecting protein binding in solution

DEFF Research Database (Denmark)

Jepsen, S. T.; Jørgensen, Thomas Martini; Zong, Weiyong

2015-01-01

Back Scatter Interferometry (BSI) has been proposed to be a highly sensitive and versatile refractive index sensor usable for analytical detection of biomarker and protein interactions in solution. However the existing literature on BSI lacks a physical explanation of why protein interactions in ...

Effects of blending poly(D,L-lactide) with poly(ethylene glycol) on the higher-order crystalline structures of poly(ethylene glycol) as revealed by small-angle X-ray scattering

International Nuclear Information System (INIS)

Tien, N D; Kimura, G; Yamashiro, Y; Fujiwara, H; Sasaki, S; Sakurai, S; Hoa, T P; Mochizuki, M

2011-01-01

Effects of blending poly(lactic acid) (PLA) with poly(ethylene glycol) (PEG) on higher-order crystalline structures of PEG were examined using small-angle X-ray scattering (SAXS). For this purpose, the fact that two polymers are both crystalline makes situtation much complicated. To simplify, non-crystalline PLA is suitable. Thus, we used poly(D,L-lactic acid) (DLPLA), which is random copolymer comprising D- and L-lactic acid moieties. Multiple scattering peaks arising from the regular crystalline lamellar structure were observed for the PEG homopolymer and the blends. Surprisingly, the structure is much more regular for the blend DLPLA/PEG at composition of 20/80 wt.% than for the PEG homopolymer. Also for this blend sample as well as for a PEG homopolymer, very peculiar SAXS profiles were observed just 1 deg. C below T m of PEG. This is found to be a particle scattering of plate-like objects, which has never been reported for polymer blends or crystalline polymers. Futhermore, it was found that there was strong hysteresis of the higher-order structure formation.

Casein micelles and their internal structure

NARCIS (Netherlands)

de Kruif, C.G.; Huppertz, T.; Urban, V.S.; Petukhov, A.V.

2012-01-01

The internalstructure of caseinmicelles was studied by calculating the small-angle neutron and X-ray scattering and static light scattering spectrum (SANS, SAXS, SLS) as a function of the scattering contrast and composition. We predicted experimental SANS, SAXS, SLS spectra self consistently using

Extension of nano-scaled exploration into solution/liquid systems using tip-enhanced Raman scattering

Science.gov (United States)

Pienpinijtham, Prompong; Vantasin, Sanpon; Kitahama, Yasutaka; Ekgasit, Sanong; Ozaki, Yukihiro

2017-08-01

This review shows updated experimental cases of tip-enhanced Raman scattering (TERS) operated in solution/liquid systems. TERS in solution/liquid is still infancy, but very essential and challenging because crucial and complicated biological processes such as photosynthesis, biological electron transfer, and cellular respiration take place and undergo in water, electrolytes, or buffers. The measurements of dry samples do not reflect real activities in those kinds of systems. To deeply understand them, TERS in solution/liquid is needed to be developed. The first TERS experiment in solution/liquid is successfully performed in 2009. After that time, TERS in solution/liquid has gradually been developed. It shows a potential to study structural changes of biomembranes, opening the world of dynamic living cells. TERS is combined with electrochemical techniques, establishing electrochemical TERS (EC-TERS) in 2015. EC-TERS creates an interesting path to fulfil the knowledge about electrochemical-related reactions or processes. TERS tip can be functionalized with sensitive molecules to act as a "surface-enhanced Raman scattering (SERS) at tip" for investigating distinct properties of systems in solution/liquid e.g., pH and electron transfer mechanism. TERS setup is continuously under developing. Versatile geometry of the setup and a guideline of a systematic implementation for a setup of TERS in solution/liquid are proposed. New style of setup is also reported for TERS imaging in solution/liquid. From all of these, TERS in solution/liquid will expand a nano-scaled exploration into solution/liquid systems of various fields e.g., energy storages, catalysts, electronic devices, medicines, alternative energy sources, and build a next step of nanoscience and nanotechnology.

SAXS analysis of a soluble cytosolic NgBR construct including extracellular and transmembrane domains.

Directory of Open Access Journals (Sweden)

Joshua Holcomb

Full Text Available The Nogo-B receptor (NgBR is involved in oncogenic Ras signaling through directly binding to farnesylated Ras. It recruits farnesylated Ras to the non-lipid-raft membrane for interaction with downstream effectors. However, the cytosolic domain of NgBR itself is only partially folded. The lack of several conserved secondary structural elements makes this domain unlikely to form a complete farnesyl binding pocket. We find that inclusion of the extracellular and transmembrane domains that contain additional conserved residues to the cytosolic region results in a well folded protein with a similar size and shape to the E.coli cis-isoprenyl transferase (UPPs. Small Angle X-ray Scattering (SAXS analysis reveals the radius of gyration (Rg of our NgBR construct to be 18.2 Å with a maximum particle dimension (Dmax of 61.0 Å. Ab initio shape modeling returns a globular molecular envelope with an estimated molecular weight of 23.0 kD closely correlated with the calculated molecular weight. Both Kratky plot and pair distribution function of NgBR scattering reveal a bell shaped peak which is characteristic of a single globularly folded protein. In addition, circular dichroism (CD analysis reveals that our construct has the secondary structure contents similar to the UPPs. However, this result does not agree with the currently accepted topological orientation of NgBR which might partition this construct into three separate domains. This discrepancy suggests another possible NgBR topology and lends insight into a potential molecular basis of how NgBR facilitates farnesylated Ras recruitment.

Small-angle x-ray scattering from the early growth stages of zeolite A

International Nuclear Information System (INIS)

Singh, P.; White, J.

1999-01-01

Full text: The work presented here with the use of SAXS (Small-Angle X-ray Scattering) is in attempt to identify a different paradigm to the organic template induced crystallization of zeolites, in particular zeolite 'A'. The reactions have been followed by small angle X-ray scattering from the time of first mixing of the constituents until the final separation of zeolite A crystals. The processes happening during the growth are expected to follow successive transformation of intermediate metastable phases until the formation of thermodynamically most stable phase and scattering signatures from these developments may be useful for extracting interesting information about the processes in situ. The scattering functions from a synthesis system of zeolite 'A' at the initial and final stage of reaction are presented.The different growth processes of zeolite 'A' from different silicate and aluminium sources are found. The differences are attributed to different rate limiting steps in the syntheses

Proceedings of the workshop on small angle scattering data analysis. Micelle related topics

Energy Technology Data Exchange (ETDEWEB)

Yamaguchi, Toshio [Fukuoka Univ. (Japan). Faculty of Science; Furusaka, Michihiro; Ohtomo, Toshiya [eds.

1996-02-01

This workshop was held on December 13 and 14, 1995 at National Laboratory for High Energy Physics. At the workshop, the purpose of the workshop was explained, and lectures were given on the research on superhigh molecular structure by small angle neutron scattering, the verification of the reliability of WINK data (absolute intensity), the analysis of WINK data, the new data program of SAN, small angle X-ray scattering data analysis program (SAXS), the basis of the analysis of micelle system, analysis software manual and practice program Q-I(Q) ver 1.0, various analysis methods for small angle scattering and contrast modulation method and others, the ordering of and the countermeasures to the problems of WINK, and the hereafter of KENS small angle scattering facility. How to treat the analysis related to micelle, how to save WINK and how to install the SAN/reflectometer are the matters to be discussed at the workshop. In this book, the summaries of the lectures are collected. (K.I.)

SAXS observation of structural evolution of heated olefin

International Nuclear Information System (INIS)

Sun Minhua; Mou Hongchen; Wang Yuxi; Li Demin; Wang Aiping; Ma Congxiao; Cheng Weidong; Wang Dan; Liu Jia

2007-01-01

Structural evolution of olefin during its heating process was observed with SAXS method at Beijing Synchrotron Radiation Facility. The mean square fluctuation of electron density increased from 468.5 nm -2 at 22 degree C to 2416 nm -2 at 100 degree C, while the electronic gyration radius decreased from 11.61 nm at 22 degree C to 11.16 nm at 100 degree C. Therefore, the olefin softens as a result of the increased thermal motion of the molecules, rather than the shrinking size of fundamental structural units of olefin. (authors)

Time Resolved X-Ray Scattering of molecules in Solution

DEFF Research Database (Denmark)

Brandt van Driel, Tim

The dissertation describes the use of Time-Resolved X-ray Diffuse Scattering (TR-XDS) to study photo-induced structural changes in molecules in solution. The application of the technique is exemplified with experiments on two bimetallic molecules. The main focus is on the data-flow and process......)42+ obtained at European Synchrotron Radiation Facility (ESRF) are presented to exemplify TR-XDS at synchrotrons. Similarly, measurements on Ir2(dimen)42+ are used to show the XFEL data-flow and how it deviates from the prior. A method to identify and account for systematic fluctuations...

BeppoSAX Observations of 3C 279

International Nuclear Information System (INIS)

Maraschi, L.; Celotti, A.; Fossati, G.; Ghisellini, G.; Tagliaferri, G.; Pian, E.; Treves, A.; Raiteri, C.; Villata, M.; Bassani, L.; Cappi, M.; Chiappetti, L.; Comastri, A.; Frontera, F.; Giarrusso, S.; Grandi, P.; Molendi, S.; Palumbo, G.; Perola, C.; Salvati, M.; Tanzi, E.G.; Urry, C.M.

1999-01-01

We report on BeppoSAX AO1 Core Program observations of 3C 279, performed in January 1997. 3C 279 was found in a low state, with constant X-ray flux in the 5 observations. The spectra obtained with the LECS and MECS instruments combining the 5 observations are well fitted by a single power law with energy spectral index α = 0.64 ± 0.03 and Galactic absorption. The source is weakly detected by the PDS instrument. Comparison with simultaneous γ-ray data obtained by EGRET and with previous multifrequency measurements shows that the X-ray emission is well correlated with the γ-ray emission over long timescales

BeppoSAX Observations of 3C 279

Energy Technology Data Exchange (ETDEWEB)

Maraschi, L.; Celotti, A.; Fossati, G.; Ghisellini, G.; Tagliaferri, G.; Pian, E.; Treves, A.; Raiteri, C.; Villata, M.; Bassani, L.; Cappi, M.; Chiappetti, L.; Comastri, A.; Frontera, F.; Giarrusso, S.; Grandi, P.; Molendi, S.; Palumbo, G.; Perola, C.; Salvati, M.; Tanzi, E.G.; Urry, C.M

1999-01-01

We report on BeppoSAX AO1 Core Program observations of 3C 279, performed in January 1997. 3C 279 was found in a low state, with constant X-ray flux in the 5 observations. The spectra obtained with the LECS and MECS instruments combining the 5 observations are well fitted by a single power law with energy spectral index {alpha} = 0.64 {+-} 0.03 and Galactic absorption. The source is weakly detected by the PDS instrument. Comparison with simultaneous {gamma}-ray data obtained by EGRET and with previous multifrequency measurements shows that the X-ray emission is well correlated with the {gamma}-ray emission over long timescales.

Microstructure of magnetite doped elastomers investigated by SAXS and SANS

Czech Academy of Sciences Publication Activity Database

Balasoiu, M.; Craus, M. L.; Kuklin, A. I.; Pleštil, Josef; Haramus, V.; Islamov, A. H.; Erhan, R.; Anitas, E. M.; Lozovan, M.; Tripadus, V.; Petrescu, C.; Savu, D.; Savu, S.; Bica, I.

2008-01-01

Roč. 10, č. 11 (2008), s. 2932-2935 ISSN 1454-4164. [International Balkan Workshop on Applied Physics /9./. Constanta, 07.07.2008-09.07.2008] Institutional research plan: CEZ:AV0Z40500505 Keywords : SANS * SAXS * magnetic elastomers * ferrofluids Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.577, year: 2008 http://inoe.inoe.ro/joam/index.php?option=magazine&op=list&revid=32

INTEGRAL observations of SAX J1808.4-3658 currently in outburst

DEFF Research Database (Denmark)

Del Santo, M.; Bozzo, E.; Kuulkers, E.

2015-01-01

The latest INTEGRAL Galactic Bulge monitoring (ATel #438) was performed during revolution 1529 on 2015 April 12 starting at 18:15 UT (57124.761 MJD) for a total of 12462 seconds. We report on the IBIS/ISGRI detection of the new outburst from the millisecond X-ray pulsar SAX J1808.4-3658 (ATels...

Conformational Ensemble of the Poliovirus 3CD Precursor Observed by MD Simulations and Confirmed by SAXS: A Strategy to Expand the Viral Proteome?

Science.gov (United States)

Moustafa, Ibrahim M; Gohara, David W; Uchida, Akira; Yennawar, Neela; Cameron, Craig E

2015-11-23

The genomes of RNA viruses are relatively small. To overcome the small-size limitation, RNA viruses assign distinct functions to the processed viral proteins and their precursors. This is exemplified by poliovirus 3CD protein. 3C protein is a protease and RNA-binding protein. 3D protein is an RNA-dependent RNA polymerase (RdRp). 3CD exhibits unique protease and RNA-binding activities relative to 3C and is devoid of RdRp activity. The origin of these differences is unclear, since crystal structure of 3CD revealed "beads-on-a-string" structure with no significant structural differences compared to the fully processed proteins. We performed molecular dynamics (MD) simulations on 3CD to investigate its conformational dynamics. A compact conformation of 3CD was observed that was substantially different from that shown crystallographically. This new conformation explained the unique properties of 3CD relative to the individual proteins. Interestingly, simulations of mutant 3CD showed altered interface. Additionally, accelerated MD simulations uncovered a conformational ensemble of 3CD. When we elucidated the 3CD conformations in solution using small-angle X-ray scattering (SAXS) experiments a range of conformations from extended to compact was revealed, validating the MD simulations. The existence of conformational ensemble of 3CD could be viewed as a way to expand the poliovirus proteome, an observation that may extend to other viruses.

Neutrino-electron scattering and the choice between different MSW solutions of the solar neutrino problem

International Nuclear Information System (INIS)

Rosen, S.P.; Gelb, J.M.

1987-01-01

We consider the scattering of solar neutrinos by electrons as a means for distinguishing between MSW solutions of the solar neutrino problem. In terms of the ratio R between the observed cross-section and that for pure electron-type neutrinos, we find that some correlation between the value R and the appropriate solution. 9 refs., 3 figs

Freezing-induced self-assembly of amphiphilic molecules

Science.gov (United States)

Albouy, P. A.; Deville, S.; Fulkar, A.; Hakouk, K.; Impéror-Clerc, M.; Klotz, M.; Liu, Q.; Marcellini, M.; Perez, J.

The self-assembly of amphiphilic molecules usually takes place in a liquid phase, near room temperature. Here, using small angle X-ray scattering (SAXS) experiments performed in real time, we show that freezing of aqueous solutions of copolymer amphiphilic molecules can induce self-assembly below 0{\\deg}C.

Batch-wise adsorption, saxs and microscopic studies of zeolite pelletized with biopolymeric alginate

Directory of Open Access Journals (Sweden)

E. Chmielewská

2011-03-01

Full Text Available Removal of nitrates, sulfate and Zn(II ions from aqueous solutions through adsorption onto biopolymeric alginate/clinoptilolite-rich tuff pellets was studied by using an equilibrium batch technique. The idea of this approach of biosorbent fabrication is to promote the native zeolite adsorption performance and thus to prepare more efficient amphoteric tailor-made products for specific environmental targets. A flexible component, i.e., alginate biopolymer, and a rigid component (pulverized zeolite were crosslinked using Fe(III and Ca(II chlorides, additively. The extent of adsorption was found to be considerably higher than with the other mostly natural adsorbents examined towards similar pollutants. The equilibrium adsorption data for the above pollutants were satisfactorily fitted to Freundlich and Langmuir isotherms, respectively. According to the linscale SAXS pattern, there was a strong background visible, which may indicate the presence of a considerable amount of biopolymeric phase in the composite samples analysed. Scanning Tunneling, Electron and Atomic Force Microscopies helped visualize their surface texture and morphology.

Finite difference time domain solution of electromagnetic scattering on the hypercube

International Nuclear Information System (INIS)

Calalo, R.H.; Lyons, J.R.; Imbriale, W.A.

1988-01-01

Electromagnetic fields interacting with a dielectric or conducting structure produce scattered electromagnetic fields. To model the fields produced by complicated, volumetric structures, the finite difference time domain (FDTD) method employs an iterative solution to Maxwell's time dependent curl equations. Implementations of the FDTD method intensively use memory and perform numerous calculations per time step iteration. The authors have implemented an FDTD code on the California Institute of Technology/Jet Propulsion Laboratory Mark III Hypercube. This code allows to solve problems requiring as many as 2,048,000 unit cells on a 32 node Hypercube. For smaller problems, the code produces solutions in a fraction of the time to solve the same problems on sequential computers

Neutron scattering shows a droplet of oleic acid at the center of the BAMLET complex.

Science.gov (United States)

Rath, Emma M; Duff, Anthony P; Gilbert, Elliot P; Doherty, Greg; Knott, Robert B; Church, W Bret

2017-07-01

The anti-cancer complex, Bovine Alpha-lactalbumin Made LEthal to Tumors (BAMLET), has intriguing broad-spectrum anti-cancer activity. Although aspects of BAMLET's anti-cancer mechanism are still not known, it is understood that it involves the oleic acid or oleate component of BAMLET being preferentially released into cancer cell membranes leading to increased membrane permeability and lysis. The structure of the protein component of BAMLET has previously been elucidated by small angle X-ray scattering (SAXS) to be partially unfolded and dramatically enlarged. However, the structure of the oleic acid component of BAMLET and its disposition with respect to the protein component was not revealed as oleic acid has the same X-ray scattering length density (SLD) as water. Employing the difference in the neutron SLDs of hydrogen and deuterium, we carried out solvent contrast variation small angle neutron scattering (SANS) experiments of hydrogenated BAMLET in deuterated water buffers, to reveal the size, shape, and disposition of the oleic acid component of BAMLET. Our resulting analysis and models generated from SANS and SAXS data indicate that oleic acid forms a spherical droplet of oil incompletely encapsulated by the partially unfolded protein component. This model provides insight into the anti-cancer mechanism of this cache of lipid. The model also reveals a protein component "tail" not associated with the oleic acid component that is able to interact with the tail of other BAMLET molecules, providing a plausible explanation of how BAMLET readily forms aggregates. Proteins 2017; 85:1371-1378. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Applications of micro-SAXS/WAXS to study polymer fibers

International Nuclear Information System (INIS)

Riekel, C.

2003-01-01

Instrumentation and selected applications for X-ray microdiffraction experiments on polymer and biopolymer fibers at the European Synchrotron Radiation Facility (ESRF) microfocus beamline are reviewed. Combined SAXS/WAXS experiments can be performed on single fibers with a beam size down to about 5 μm. WAXS experiments can be performed down to about 2 μm and in exceptional cases down to 0.1 μm beam size. The instrumental possibilities are demonstrated for the production line of spider silk

Applications of micro-SAXS/WAXS to study polymer fibers

Energy Technology Data Exchange (ETDEWEB)

Riekel, C. E-mail: riekel@esrf.fr

2003-01-01

Instrumentation and selected applications for X-ray microdiffraction experiments on polymer and biopolymer fibers at the European Synchrotron Radiation Facility (ESRF) microfocus beamline are reviewed. Combined SAXS/WAXS experiments can be performed on single fibers with a beam size down to about 5 {mu}m. WAXS experiments can be performed down to about 2 {mu}m and in exceptional cases down to 0.1 {mu}m beam size. The instrumental possibilities are demonstrated for the production line of spider silk.

Applications of micro-SAXS/WAXS to study polymer fibers

Science.gov (United States)

Riekel, C.

2003-01-01

Instrumentation and selected applications for X-ray microdiffraction experiments on polymer and biopolymer fibers at the European Synchrotron Radiation Facility (ESRF) microfocus beamline are reviewed. Combined SAXS/WAXS experiments can be performed on single fibers with a beam size down to about 5 μm. WAXS experiments can be performed down to about 2 μm and in exceptional cases down to 0.1 μm beam size. The instrumental possibilities are demonstrated for the production line of spider silk.

Structure of polyacrylic acid and polymethacrylic acid solutions: a small angle neutron scattering study

Energy Technology Data Exchange (ETDEWEB)

Moussaid, A. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Schosseler, F. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Munch, J.P. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Candau, S.J. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France))

1993-04-01

The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiments. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionization degrees nearly quantitative agreement with the theory is found for the polyacrylic acid system. (orig.).

Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

Science.gov (United States)

Moussaid, A.; Schosseler, F.; Munch, J. P.; Candau, S. J.

1993-04-01

The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionizaiton degrees nearly quantitative agreement with the theory is found for the polyacrylic acide system.

The influence of additives on the morphology and stability of roll-to-roll processed polymer solar cells studied through ex situ and in situ X-ray scattering

DEFF Research Database (Denmark)

Zawacka, Natalia Klaudia; Andersen, Thomas Rieks; Andreasen, Jens Wenzel

2014-01-01

-Vis Spectroscopy and Small Angle X-ray Scattering (SAXS) for cells prepared with 1-chloronaphthalene (CN), N-methyl-2-pyrrolidone (NMP) and 1,3-dimethyl-barbituric acid (BARB) as processing additives. The studies suggested that the use of these additives resulted in films with improved morphology and electrical...

Measurements of accurate x-ray scattering data of protein solutions using small stationary sample cells

Science.gov (United States)

Hong, Xinguo; Hao, Quan

2009-01-01

In this paper, we report a method of precise in situ x-ray scattering measurements on protein solutions using small stationary sample cells. Although reduction in the radiation damage induced by intense synchrotron radiation sources is indispensable for the correct interpretation of scattering data, there is still a lack of effective methods to overcome radiation-induced aggregation and extract scattering profiles free from chemical or structural damage. It is found that radiation-induced aggregation mainly begins on the surface of the sample cell and grows along the beam path; the diameter of the damaged region is comparable to the x-ray beam size. Radiation-induced aggregation can be effectively avoided by using a two-dimensional scan (2D mode), with an interval as small as 1.5 times the beam size, at low temperature (e.g., 4 °C). A radiation sensitive protein, bovine hemoglobin, was used to test the method. A standard deviation of less than 5% in the small angle region was observed from a series of nine spectra recorded in 2D mode, in contrast to the intensity variation seen using the conventional stationary technique, which can exceed 100%. Wide-angle x-ray scattering data were collected at a standard macromolecular diffraction station using the same data collection protocol and showed a good signal/noise ratio (better than the reported data on the same protein using a flow cell). The results indicate that this method is an effective approach for obtaining precise measurements of protein solution scattering.

Measurements of accurate x-ray scattering data of protein solutions using small stationary sample cells

International Nuclear Information System (INIS)

Hong Xinguo; Hao Quan

2009-01-01

In this paper, we report a method of precise in situ x-ray scattering measurements on protein solutions using small stationary sample cells. Although reduction in the radiation damage induced by intense synchrotron radiation sources is indispensable for the correct interpretation of scattering data, there is still a lack of effective methods to overcome radiation-induced aggregation and extract scattering profiles free from chemical or structural damage. It is found that radiation-induced aggregation mainly begins on the surface of the sample cell and grows along the beam path; the diameter of the damaged region is comparable to the x-ray beam size. Radiation-induced aggregation can be effectively avoided by using a two-dimensional scan (2D mode), with an interval as small as 1.5 times the beam size, at low temperature (e.g., 4 deg. C). A radiation sensitive protein, bovine hemoglobin, was used to test the method. A standard deviation of less than 5% in the small angle region was observed from a series of nine spectra recorded in 2D mode, in contrast to the intensity variation seen using the conventional stationary technique, which can exceed 100%. Wide-angle x-ray scattering data were collected at a standard macromolecular diffraction station using the same data collection protocol and showed a good signal/noise ratio (better than the reported data on the same protein using a flow cell). The results indicate that this method is an effective approach for obtaining precise measurements of protein solution scattering.

Discovery of decaHz flaring in SAX J1808.4-3658

NARCIS (Netherlands)

Bult, P.

2014-01-01

We report on the discovery of strong decaHz flaring in the early decay of two out of five outbursts of the accreting millisecond X-ray pulsar SAX J1808.4-3658. The decaHz flaring switches on and, after ~3 days, off again, on a time scale of 1-2 hours. When the flaring is present, the total 0.05-10

First superburst observed by INTEGRAL, from SAX J1747.0-2853

DEFF Research Database (Denmark)

Chenevez, Jérôme; Brandt, Søren; Kuulkers, E.

2011-01-01

A re-analysis of the INTEGRAL Galactic Bulge monitoring observation on February 13 (ATel #3172) shows that the flaring behaviour reported from SAX J1747.0-2853 is in fact due to a superburst. The event started on February 13, 2011 at 13:01:40 UTC with a 2 minutes spike, but the JEM-X (3-30 keV) s...

What can BeppoSAX tell us about short GRBs: An update from the subsecond GRB project

International Nuclear Information System (INIS)

Gandolfi, G.; Costa, E.; Feroci, M.; Piro, L.; Smith, M.J.S.; Muller, J.M.; Coletta, A.; Celidonio, G.; Di Ciolo, L.; Paolino, A.; Tarei, G.; Tassone, G.; Frontera, F.

2000-01-01

We present some statistical considerations on the BeppoSAX hunt for subsecond GRBs at the Scientific Operation Center. Archival analysis of a BATSE/SAX sub-sample of bursts indicates that the GRB Monitor is sensitive to short (≤2 sec) events, that are in fact ≅22% of the total. The non-detection of corresponding prompt X-ray counterparts to short bursts in the Wide Field Cameras, in about 3 years of operations, is discussed: with present data no implications on the X-to-γ-ray spectra of short vs. long GRBs may be inferred. Finally, the status of searching procedures at the SOC is reviewed

Prize for Industrial Applications of Physics Talk: The Inverse Scattering Problem and the role of measurements in its solution

Science.gov (United States)

Wyatt, Philip

2009-03-01

The electromagnetic inverse scattering problem suggests that if a homogeneous and non-absorbing object be illuminated with a monochromatic light source and if the far field scattered light intensity is known at sufficient scattering angles, then, in principle, one could derive the dielectric structure of the scattering object. In general, this is an ill-posed problem and methods must be developed to regularize the search for unique solutions. An iterative procedure often begins with a model of the scattering object, solves the forward scattering problem using this model, and then compares these calculated results with the measured values. Key to any such solution is instrumentation capable of providing adequate data. To this end, the development of the first laser based absolute light scattering photometers is described together with their continuing evolution and some of the remarkable discoveries made with them. For particles much smaller than the wavelength of the incident light (e.g. macromolecules), the inverse scattering problems are easily solved. Among the many solutions derived with this instrumentation are the in situ structure of bacterial cells, new drug delivery mechanisms, the development of new vaccines and other biologicals, characterization of wines, the possibility of custom chemotherapy, development of new polymeric materials, identification of protein crystallization conditions, and a variety discoveries concerning protein interactions. A new form of the problem is described to address bioterrorist threats. Over the many years of development and refinement, one element stands out as essential for the successes that followed: the R and D teams were always directed and executed by physics trained theorists and experimentalists. 14 Ph. D. physicists each made his/her unique contribution to the development of these evolving instruments and the interpretation of their results.

Neutrino-electron scattering and the choice between different MSW solutions of the solar neutrino problem

International Nuclear Information System (INIS)

Rosen, S.P.; Gelb, J.M.

1989-01-01

This paper considers the scattering of solar neutrinos by electrons as a means for distinguishing between different MSW solutions of the solar neutrino problem. In terms of the ratio R between the observed cross-section and that for pure electron-type neutrinos, some correlation between the value of R and each solution is found. A value of R ≤ 1/3 implies that the adiabatic solution is correct, while values between 1/3 and 3/5 are consistent with the large angle solution. A value close to 1/2 is also consistent with the non-adiabatic solution, and a value less than (1/6 - 1/7) implies oscillations into sterile neutrinos

Direct investigations of deformation and yield induced structure transitions in polyamide 6 below glass transition temperature with WAXS and SAXS

DEFF Research Database (Denmark)

Guo, Huilong; Wang, Jiayi; Zhou, Chengbo

2015-01-01

Deformation and yield induced structure transitions of polyamide 6 (PA6) were detected with the combination of the wide- and small-angle X-ray scattering (WAXS and SAXS) at 30 degrees C below glass transition temperature (T-g) of PA6. During deformation, gamma-alpha phase transition was found...... at elastic stage. The concentrated stress in crystals at elastic stage provided adequate energy for the direct gamma-alpha phase transition under T-g. The force to promote the gamma-phase into a phase directly is insufficient at the yield stage and a transient phase as a compromise was formed. The transient...... phase was confirmed by DSC measurements and assisted the gamma-alpha phase transition indirectly. The gamma-phase slips into incomplete fragments at yield point, and the parts along tensile direction are responsible for the formation of transient phase. The gamma-fragments after yield is oriented...

On the solution of the inverse scattering problem for the quadratic bundle of the one-dimensional Schroedinger operators of the whole axis

International Nuclear Information System (INIS)

Maksudov, F.G.; Gusejnov, G.Sh.

1986-01-01

Inverse scattering problem for the quadratic bundle of the Schroedinger one-dimensional operators in the whole axis is solved. The problem solution is given on the assumption of the discrete spectrum absence. In the discrete spectrum presence the inverse scattering problem solution is known for the Shroedinger differential equation considered

Thermodynamic and kinetic aspects of coassembly of PEO-PMAA block copolymer and DPCl surfactants into ordered nanoparticles in aqueous solutions studied by ITC, NMR, and time-resolved SAXS techniques

Czech Academy of Sciences Publication Activity Database

Uchman, M.; Gradzielski, M.; Angelov, Borislav; Tošner, Z.; Oh, J.; Chang, T.; Štěpánek, M.; Procházka, K.

2013-01-01

Roč. 46, č. 6 (2013), s. 2172-2181 ISSN 0024-9297 R&D Projects: GA ČR GAP208/10/0353; GA ČR GCP205/11/J043 Institutional support: RVO:61389013 Keywords : isothermal titration calorimetry * SAXS * soft matter Subject RIV: CD - Macromolecular Chemistry Impact factor: 5.927, year: 2013

Small angle X-ray scattering study of calreticulin reveals conformational plasticity

DEFF Research Database (Denmark)

Toft, Katrine Nørgaard; Larsen, Nanna; Jørgensen, Flemming Steen

2008-01-01

. The data from the calreticulin monomer reveal the shape of calreticulin in solution: The previously structurally un-described C-terminal is seen as a globular domain, and the P-domain beta-hairpin extends from the N-domain in a spiral like conformation. In the calreticulin solution dimer, the N-, C-, and P......-domains are easily identified, and the P-domain is in an extended conformation connecting to the second calreticulin molecule. The SAXS solution data enables the construction of a medium-resolution model of calreticulin. In the light of the unresolved chaperone mechanism of calreticulin and calnexin, we discuss...

Isolation and initial structural characterization of a 27 kDa protein from Zingiber officinale

Science.gov (United States)

Rasheed, Saima; Malik, Shoaib Ahmad; Falke, Sven; Arslan, Ali; Fazel, Ramin; Schlüter, Hartmut; Betzel, Christian; Choudhary, M. Iqbal

2018-03-01

Zingiber officinale Roscoe (Ginger) is a widely used traditional medicinal plant (for different ailments such as arthritis, constipation, and hypertension). This article describes the isolation and characterization of a so far unknown protein from ginger rhizomes applying ion exchange, affinity, size-exclusion chromatography, small angle X-ray scattering (SAXS), and mass spectrometry techniques. One-dimensional Coomassie-stained SDS-PAGE was performed under non-reducing conditions, showing one band corresponding to approx. 27 kDa. Dynamic light scattering (DLS) analysis of the protein solution revealed monodispersity and a monomeric state of the purified protein. Circular dichroism (CD) spectroscopy strongly indicated a β-sheet-rich protein, and disordered regions. MALDI-TOF-MS, and LC-MS/MS analysis resulted in the identification of 27.29 kDa protein, having 32.13% and 25.34% sequence coverage with Zingipain-1 and 2, respectively. The monomeric state and molecular weight were verified by small angle X-ray scattering (SAXS) studies. An elongated ab-initio model was calculated based on the scattering intensity distribution.

Structural model of the 50S subunit of E.Coli ribosomes from solution scattering

Energy Technology Data Exchange (ETDEWEB)

Svergun, D.I.; Koch, M.H.J. [Hamburg Outstation (Germany); Pedersen, J.S. [Riso National Laboratory, Roskilde (Denmark); Serdyuk, I.N. [Inst. of Protein Research, Moscow (Russian Federation)

1994-12-31

The application of new methods of small-angle scattering data interpretation to a contrast variation study of the 50S ribosomal subunit of Escherichia coli in solution is described. The X-ray data from contrast variation with sucrose are analyzed in terms of the basic scattering curves from the volume inaccessible to sucrose and from the regions inside this volume occupied mainly by RNA and by proteins. From these curves models of the shape of the 50S and its RNA-rich core are evaluated and positioned so that their difference produces a scattering curve which is in good agreement with the scattering from the protein moiety. Basing on this preliminary model, the X-ray and neutron contrast variation data of the 50S subunit in aqueous solutions are interpreted in the frame of the advanced two-phase model described by the shapes of the 50S subunit and its RNA-rich core taking into account density fluctuations inside the RNA and the protein moiety. The shape of the envelope of the 50S subunit and of the RNA-rich core are evaluated with a resolution of about 40A. The shape of the envelope is in good agreement with the models of the 50S subunit obtained from electron microscopy on isolated particles. The shape of the RNA-rich core correlates well with the model of the entire particle determined by the image reconstruction from ordered sheets indicating that the latter model which is based on the subjective contouring of density maps is heavily biased towards the RNA.

Structural model of the 50S subunit of E.Coli ribosomes from solution scattering

International Nuclear Information System (INIS)

Svergun, D.I.; Koch, M.H.J.; Pedersen, J.S.; Serdyuk, I.N.

1994-01-01

The application of new methods of small-angle scattering data interpretation to a contrast variation study of the 50S ribosomal subunit of Escherichia coli in solution is described. The X-ray data from contrast variation with sucrose are analyzed in terms of the basic scattering curves from the volume inaccessible to sucrose and from the regions inside this volume occupied mainly by RNA and by proteins. From these curves models of the shape of the 50S and its RNA-rich core are evaluated and positioned so that their difference produces a scattering curve which is in good agreement with the scattering from the protein moiety. Basing on this preliminary model, the X-ray and neutron contrast variation data of the 50S subunit in aqueous solutions are interpreted in the frame of the advanced two-phase model described by the shapes of the 50S subunit and its RNA-rich core taking into account density fluctuations inside the RNA and the protein moiety. The shape of the envelope of the 50S subunit and of the RNA-rich core are evaluated with a resolution of about 40A. The shape of the envelope is in good agreement with the models of the 50S subunit obtained from electron microscopy on isolated particles. The shape of the RNA-rich core correlates well with the model of the entire particle determined by the image reconstruction from ordered sheets indicating that the latter model which is based on the subjective contouring of density maps is heavily biased towards the RNA

Identification of human breast pathologies by X-ray elastic scattering; Identificacao de patologias mamarias atraves do espalhamento elastico de raios X

Energy Technology Data Exchange (ETDEWEB)

Conceicao, Andre L.C.; Antoniassi, Marcelo; Poletti, Martin E., E-mail: andre_conceicao@yahoo.com.b [Universidade de Sao Paulo (FFCLRP/USP), Ribeirao Preto, SP (Brazil). Faculdade de Filosofia, Ciencias e Letras. Dept. de Fisica e Matematica

2011-07-01

In this paper we determine the scattering profiles of normal, benign and malignant human breast samples in a momentum transfer range of 0.07nm{sup -1} {<=}q{<=}70.55nm{sup -1}, resulted from combining WAXS (wide angle x-ray scattering) and SAXS (small angle x-ray scattering) data. The results showed considerable differences between the scattering profiles of each tissue type. Based on this fact, some parameters, representing structural features, were extracted from these scattering profiles and submitted to a discriminant analysis. From statistical analysis, the ratio between the peak intensities at q=19.8nm{sup -1} and q=13.9nm{sup -1} and the intensity of third order axial collagen peak arose as two potentials breast tissue classifiers and, from combining them it was possible differentiate among normal, benign and malignant lesions. (author)

The scattering problem in X-ray adsorptiometry using an MWPC; and its solution

International Nuclear Information System (INIS)

Bateman, J.E.

1978-03-01

It is shown that a large aperture imaging X-ray absorptiometric system (in this case a xenon filled MWPC) suffers very badly from scattering in the water bath and soft tissue components of the imaged system in the bone mass measuring case. Applications of a fine focused collimator provides a satisfactory solution to the problem. (author)

EDITORIAL Proceedings of the XIV International Conference on Small-Angle Scattering, SAS-2009

Science.gov (United States)

Ungar, Goran; Heenan, Richard

2010-10-01

There are 52 papers in these Proceedings. The papers are divided into 10 thematic sections and a section for invited papers and reviews. The sections and the respective section editors are given below. Section Editor(s) Invited Papers and Reviews Peter Griffiths, Wim Bras, Rudolf Winter Beamlines and Instrumentation Elliot Gilbert, Wim Bras, Nigel Rhodes Theory, Data processing and Modelling Jan Skov Pedersen, Carlo Knupp Biological Systems and Membranes Richard Heenan, Cameron Neylon Ceramics, Glasses and Porous Materials Rudolf Winter Colloids and Solutions Peter Griffiths Hierarchical Structures and Fibres Steve Eichhorn, Karen Edler Metallic and Magnetic Systems Armin Hoell Polymers Patrick Fairclough Time resolved Diffraction, Kinetic and Dynamical Studies João Cabral, Christoph Rau We are grateful to all section editors and the many anonymous referees for their invaluable effort which made the publication of the Proceedings possible. The refereeing process was strict and thorough, some papers were rejected and most were improved. The resulting compendium gives a good overview of recent developments in small-angle X-ray and neutron scattering theory, application, methods of analysis and instrumentation. Thus it should be a useful source of reference for a number of years to come. The papers are a good reflection of the material presented at the meeting. Because of the general high quality of the articles, it was difficult to decide which to highlight and be fair to all contributors. The following in particular have caught the attention of the editors. Highlighted papers A statistical survey of publications reporting the application of SAXS and SANS by Aldo Craievich (paper 012003) is recommended reading for anyone needing convincing about the vibrancy of this scientific field and the ever expanding use of these techniques. Two aspects of coherent X-ray scattering, made available by the advent of the 3rd generation synchrotron sources, are discussed in the

SAXS study of growth of AgCl crystallites in photo chromic glass

International Nuclear Information System (INIS)

Takatohi, Urias E.; Bittencourt, Diomar; Watanabe, Shigueo

1996-01-01

A class of photo chromic glasses presents a reversible change in their optical absorption when exposed to light due to small silver halide crystals inside the glassy matrix. The silver halides crystals grow during the annealing of the glass. A base glass of 40 Si O 2 . 10 Al 2 O 3 .(16,1) K 2 O. (33,9) B 2 O 3 doped Ag CL and Cu O was produced and submited to different annealing programs, SAXS measurements were performed with samples annealed for 0.5h at temperatures from 480 O C to 620 O C and samples annealed at 600 0 C for times from 0.25h to 1.25h. Guinier radius (R g ) for samples annealed between 570 and 620 0 C show crescent growth rate in the interval. For samples annealed at 600 0 C for different times t a R 3 g = Kt law can be observed. Variation on optical absorption spectra for samples exposed to light show a correlation with the SAXS results. (author)

Myelin structure is a key difference in the x-ray scattering signature between meningioma, schwannoma and glioblastoma multiforme

International Nuclear Information System (INIS)

Falzon, G; Pearson, S; Murison, R; Hall, C; Siu, K; Round, A; Schueltke, E; Kaye, A H; Lewis, R

2007-01-01

Small angle x-ray scattering (SAXS) patterns of benign and malignant brain tumour tissue were examined. Independent component analysis was used to find a feature set representing the images collected. A set of coefficients was then used to describe each image, which allowed the use of the statistical technique of flexible discriminant analysis to discover a hidden order in the data set. The key difference was found to be in the intensity and spectral content of the second and fourth order myelin scattering peaks. This has clearly demonstrated that significant differences in the structure of myelin exist in the highly malignant glioblastoma multiforme as opposed to the benign: meningioma and schwannoma

Relationship between nano/micro structure and physical properties of TiO2-sodium caseinate composite films.

Science.gov (United States)

Montes-de-Oca-Ávalos, Juan Manuel; Altamura, Davide; Candal, Roberto Jorge; Scattarella, Francesco; Siliqi, Dritan; Giannini, Cinzia; Herrera, María Lidia

2018-03-01

Films obtained by casting, starting from conventional emulsions (CE), nanoemulsions (NE) or their gels, which led to different structures, with the aim of explore the relationship between structure and physical properties, were prepared. Sodium caseinate was used as the matrix, glycerol as plasticizer, glucono-delta-lactone as acidulant to form the gels, and TiO 2 nanoparticles as reinforcement to improve physical behavior. Structural characterization was performed by SAXS and WAXS (Small and Wide Angle X-ray Scattering, respectively), combined with confocal and scanning electron microscopy. The results demonstrate that the incorporation of the lipid phase does not notably modify the mechanical properties of the films compared to solution films. Films from NE were more stable against oil release than those from CE. Incorporation of TiO 2 improved mechanical properties as measured by dynamical mechanical analysis (DMA) and uniaxial tensile tests. TiO 2 macroscopic spatial distribution homogeneity and the nanostructure character of NE films were confirmed by mapping the q-dependent scattering intensity in scanning SAXS experiments. SAXS microscopies indicated a higher intrinsic homogeneity of NE films compared to CE films, independently of the TiO 2 load. NE-films containing structures with smaller and more homogeneously distributed building blocks showed greater potential for food applications than the films prepared from sodium caseinate solutions, which are the best known films. Copyright © 2017 Elsevier Ltd. All rights reserved.

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

Science.gov (United States)

Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

2018-06-01

We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

BioXTAS RAW, a software program for high-throughput automated small-angle X-ray scattering data reduction and preliminary analysis

DEFF Research Database (Denmark)

Nielsen, S.S.; Toft, K.N.; Snakenborg, Detlef

2009-01-01

A fully open source software program for automated two-dimensional and one-dimensional data reduction and preliminary analysis of isotropic small-angle X-ray scattering (SAXS) data is presented. The program is freely distributed, following the open-source philosophy, and does not rely on any...... commercial software packages. BioXTAS RAW is a fully automated program that, via an online feature, reads raw two-dimensional SAXS detector output files and processes and plots data as the data files are created during measurement sessions. The software handles all steps in the data reduction. This includes...... mask creation, radial averaging, error bar calculation, artifact removal, normalization and q calibration. Further data reduction such as background subtraction and absolute intensity scaling is fast and easy via the graphical user interface. BioXTAS RAW also provides preliminary analysis of one...

Small-angle x-ray scattering study of kinetics of spinodal decomposition in N-isopropylacrylamide gels

International Nuclear Information System (INIS)

Liao, G.; Xie, Y.; Ludwig, K.F. Jr.; Bansil, R.; Gallagher, P.; Xie, Y.; Gallagher, P.

1999-01-01

We present synchrotron-based time-resolved small-angle x-ray scattering (SAXS) measurements of spinodal decomposition in a covalently cross-linked N-isopropylacrylamide gel. The range of wave numbers examined is well beyond the position of the maximum in the structure factor S(q,t). The equilibrium structure factor is described by the sum of a Lorentzian and a Gaussian. Following a temperature jump into the two phase region, the scattered intensity increases with time and eventually saturates. For early times the linear Cahn-Hilliard-Cook (CHC) theory can be used to describe the time evolution of the scattered intensity. From this analysis we found that the growth rate R(q) is linearly dependent on q 2 , in agreement with mean-field theoretical predictions. However the Onsager transport coefficient Λ(q)∼q -4 , which is stronger than the q dependence predicted by the mean-field theory. We found that the growth rate R(q)>0, even though the wave numbers q probed by SAXS are greater than √ (2) q m where q m is the position of the peak of S(q,t), also in agreement with the mean-field predictions for a deep quench. We have also examined the range of validity of the linear CHC theory, and found that its breakdown occurs earlier at higher wave numbers. At later times, a pinning of the structure was observed. The relaxation to a final, microphase-separated morphology is faster and occurs earlier at the highest wave numbers, which probe length scales comparable to the average distance between crosslinks. copyright 1999 The American Physical Society

Investigating the origins of nanostructural variations in differential ethnic hair types using X-ray scattering techniques.

Science.gov (United States)

Wade, M; Tucker, I; Cunningham, P; Skinner, R; Bell, F; Lyons, T; Patten, K; Gonzalez, L; Wess, T

2013-10-01

Human hair is a major determinant of visual ethnic differentiation. Although hair types are celebrated as part of our ethnic diversity, the approach to hair care has made the assumption that hair types are structurally and chemically similar. Although this is clearly not the case at the macroscopic level, the intervention of many hair treatments is at the nanoscopic and molecular levels. The purpose of the work presented here is to identify the main nanoscopic and molecular hierarchical differences across five different ethnic hair types from hair fibres taken exclusively from the scalp. These are Afro (subdivided into elastic 'rubber' and softer non-elastic 'soft'), Chinese, European and Mullato (mixed race). Small angle X-Ray scattering (SAXS) is a technique capable of resolving nanostructural variations in complex materials. Individual hair fibres from different ethnic hair types were used to investigate structural features found in common and also specific to each type. Simultaneous wide angle X-Ray scattering (WAXS) was used to analyse the submolecular level structure of the fibrous keratin present. The data sets from both techniques were analysed with principal component analysis (PCA) to identify underlying variables. Principal component analysis of both SAXS and WAXS data was shown to discriminate the scattering signal between different hair types. The X-ray scattering results show a common underlying keratin intermediate filament (KIF) structure. However, distinct differences were observed in the preferential orientation and intensity signal from the lipid component of the hair. In addition, differences were observed in the intensity distribution of the very low-angle sample-dependent diffuse scatter surrounding the 'beamstop.' The results indicate that the fibrous keratin scaffold remains consistent between ethnic hair types. The hierarchies made by these may be modulated by variation in the content of keratin-associated proteins (KAPs) and lipids that

Free-solution, label-free molecular interactions studied by back-scattering interferometry

DEFF Research Database (Denmark)

Bornhop, D.J.; Latham, J.C.; Kussrow, A.

2007-01-01

Free-solution, label-free molecular interactions were investigated with back-scattering interferometry in a simple optical train composed of a helium-neon laser, a microfluidic channel, and a position sensor. Molecular binding interactions between proteins, ions and protein, and small molecules...... and protein, were determined with high dynamic range dissociation constants (K-d spanning six decades) and unmatched sensitivity (picomolar K-d's and detection limits of 10,000s of molecules). With this technique, equilibrium dissociation constants were quantified for protein A and immunoglobulin G...

Morphological and structural characterization of PHBV/organoclay nanocomposites by small angle X-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Carli, Larissa N., E-mail: lncarli@ucs.br [Instituto de Quimica, Universidade Federal do Rio Grande do Sul, Av. Bento Goncalves, 9500, Porto Alegre, 91501-970, RS (Brazil); Centro de Ciencias Exatas e Tecnologia, Universidade de Caxias do Sul, Rua Francisco Getulio Vargas, 1130, Caxias do Sul, 95070-560, RS (Brazil); Bianchi, Otavio, E-mail: obianchi@ucs.br [Centro de Ciencias Exatas e Tecnologia, Universidade de Caxias do Sul, Rua Francisco Getulio Vargas, 1130, Caxias do Sul, 95070-560, RS (Brazil); Machado, Giovanna, E-mail: giovannamachado@uol.com.br [Centro de Tecnologias Estrategicas do Nordeste, Av. Prof. Luiz Freire, 01, Cidade Universitaria, Recife, 50740-540, PE (Brazil); Programa de Pos-Graduacao de Materiais, Universidade Federal de Pernambuco, Av. Prof. Moraes Rego, 1235, Recife, 50670-901, PE (Brazil); Crespo, Janaina S., E-mail: jscrespo@ucs.br [Centro de Ciencias Exatas e Tecnologia, Universidade de Caxias do Sul, Rua Francisco Getulio Vargas, 1130, Caxias do Sul, 95070-560, RS (Brazil); Mauler, Raquel S., E-mail: raquel.mauler@ufrgs.br [Instituto de Quimica, Universidade Federal do Rio Grande do Sul, Av. Bento Goncalves, 9500, Porto Alegre, 91501-970, RS (Brazil)

2013-03-01

In this work, the morphological and structural behaviors of poly(hydroxybutyrate-co-hydroxyvalerate) (PHBV) nanocomposites were investigated using small angle X-ray scattering (SAXS), wide angle X-ray diffraction (WAXD) and transmission electron microscopy (TEM). The nanocomposites with 1, 3 and 5 wt.% of organically modified montmorillonite Cloisite Registered-Sign 30B (OMMT) were prepared by melt processing in a twin screw extruder using two different processing conditions (low and high shear intensity). The lamellar long period of the polymer was lower for the nanocomposites, with high polydispersity values. However, the crystalline thickness increased with the clay content and was independent of the processing conditions. This behavior resulted in a high linear crystallinity of the nanocomposites with 3 and 5 wt.% OMMT. The disruption factor ({beta}) was in agreement with the WAXD and TEM findings, indicating a good dispersion of the nanoparticles in the PHBV matrix with 3 wt.% of OMMT during the high shear intensity of melt processing. Highlights: Black-Right-Pointing-Pointer SAXS was used for morphological and crystalline studies of PHBV/OMMT nanocomposites. Black-Right-Pointing-Pointer The crystalline structure was influenced by the presence of clay. Black-Right-Pointing-Pointer The degree of clay dispersion in a polymer matrix was quantified. Black-Right-Pointing-Pointer The morphology comprised exfoliated particles, nanoscale and microscale clusters. Black-Right-Pointing-Pointer The results obtained by SAXS agreed well with TEM and WAXD results.

Compactness and robustness: Applications in the solution of integral equations for chemical kinetics and electromagnetic scattering

Science.gov (United States)

Zhou, Yajun

This thesis employs the topological concept of compactness to deduce robust solutions to two integral equations arising from chemistry and physics: the inverse Laplace problem in chemical kinetics and the vector wave scattering problem in dielectric optics. The inverse Laplace problem occurs in the quantitative understanding of biological processes that exhibit complex kinetic behavior: different subpopulations of transition events from the "reactant" state to the "product" state follow distinct reaction rate constants, which results in a weighted superposition of exponential decay modes. Reconstruction of the rate constant distribution from kinetic data is often critical for mechanistic understandings of chemical reactions related to biological macromolecules. We devise a "phase function approach" to recover the probability distribution of rate constants from decay data in the time domain. The robustness (numerical stability) of this reconstruction algorithm builds upon the continuity of the transformations connecting the relevant function spaces that are compact metric spaces. The robust "phase function approach" not only is useful for the analysis of heterogeneous subpopulations of exponential decays within a single transition step, but also is generalizable to the kinetic analysis of complex chemical reactions that involve multiple intermediate steps. A quantitative characterization of the light scattering is central to many meteoro-logical, optical, and medical applications. We give a rigorous treatment to electromagnetic scattering on arbitrarily shaped dielectric media via the Born equation: an integral equation with a strongly singular convolution kernel that corresponds to a non-compact Green operator. By constructing a quadratic polynomial of the Green operator that cancels out the kernel singularity and satisfies the compactness criterion, we reveal the universality of a real resonance mode in dielectric optics. Meanwhile, exploiting the properties of

Selecting analytical tools for characterization of polymersomes in aqueous solution

DEFF Research Database (Denmark)

Habel, Joachim Erich Otto; Ogbonna, Anayo; Larsen, Nanna

2015-01-01

/purification. Of the analytical methods tested, Cryo-transmission electron microscopy and atomic force microscopy (AFM) turned out to be advantageous for polymersomes with smaller diameter than 200 nm, whereas confocal microscopy is ideal for diameters >400 nm. Polymersomes in the intermediate diameter range can be characterized...... using freeze fracture Cryo-scanning electron microscopy (FF-Cryo-SEM) and nanoparticle tracking analysis (NTA). Small angle X-ray scattering (SAXS) provides reliable data on bilayer thickness and internal structure, Cryo-TEM on multilamellarity. Taken together, these tools are valuable...

Solution scattering studies on a virus capsid protein as a building block for nanoscale assemblies

NARCIS (Netherlands)

Comellas Aragones, M.; Comellas-Aragones, Marta; Sikkema, Friso D.; Delaittre, Guillaume; Terry, Ann E.; King, Stephen M.; Visser, Dirk; Heenan, Richard K.; Nolte, Roeland J.M.; Cornelissen, Jeroen Johannes Lambertus Maria; Feiters, Martin C.

2011-01-01

Self-assembled protein cages are versatile building blocks in the construction of biomolecular nanostructures. Because of the defined assembly behaviour the cowpea chlorotic mottle virus (CCMV) protein is often used for such applications. Here we report a detailed solution scattering study of the

The fast multipole method and Fourier convolution for the solution of acoustic scattering on regular volumetric grids

Science.gov (United States)

Hesford, Andrew J.; Waag, Robert C.

2010-10-01

The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased.

The finite element solution of two-dimensional transverse magnetic scattering problems on the connection machine

International Nuclear Information System (INIS)

Hutchinson, S.; Costillo, S.; Dalton, K.; Hensel, E.

1990-01-01

A study is conducted of the finite element solution of the partial differential equations governing two-dimensional electromagnetic field scattering problems on a SIMD computer. A nodal assembly technique is introduced which maps a single node to a single processor. The physical domain is first discretized in parallel to yield the node locations of an O-grid mesh. Next, the system of equations is assembled and then solved in parallel using a conjugate gradient algorithm for complex-valued, non-symmetric, non-positive definite systems. Using this technique and Thinking Machines Corporation's Connection Machine-2 (CM-2), problems with more than 250k nodes are solved. Results of electromagnetic scattering, governed by the 2-d scalar Hemoholtz wave equations are presented in this paper. Solutions are demonstrated for a wide range of objects. A summary of performance data is given for the set of test problems

Small-angle X-ray scattering on growth of AgCl crystallites in photochromic glasses

International Nuclear Information System (INIS)

Takatohi, U.E.; Bittencourt, D.R.S.; Watanabe, S.

1997-01-01

Reversible changes in the optical properties of photochromic glasses are observed owing to the presence of small silver halide crystals inside the glassy matrix. These crystals grow during the glass heat-treatment processing. Samples with molar composition of 40SiO 2 .10Al 2 O 3 .16.1K 2 O.33.9B 2 O 3 , doped with AgCl and CuO, were produced and submitted to different heat treatments: (i) for 0.5 h at temperatures from 753 to 893 K and (ii) at 873 K for periods of time from 0.25 to 1.25 h. Small-angle X-ray scattering (SAXS) was used to characterize the samples. The samples heat treated between 843 and 893 K presented an increasing growth rate of the Guinier radius (R g ). Samples heat treated at a fixed temperature of 873 K and different time t showed a law R g 3 = kt + c. Variations in the optical absorbance at 280 nm and the additional absorbance spectra of samples exposed to light showed correlation with the SAXS results. (orig.)

Proceedings of the 182nd basic science seminar (The workshop on neutron structural biology ) 'New frontiers of structural biology advanced by solution scattering'

International Nuclear Information System (INIS)

Fujiwara, Satoru

2001-03-01

182nd advanced science seminar (the workshop on neutron structural biology) was held in February 9-10, 2000 at Tokai. Thirty-six participants from universities, research institutes, and private companies took part in the workshop, and total of 24 lectures were given. This proceedings collects abstracts, the figures and tables, which the speakers used in their lectures. The proceedings contains two reviews from the point of view of x-ray and neutron scatterings, and six subjects (21 papers) including neutron and x-ray scattering in the era of structure genomics, structural changes detected with solution scattering, a new way in structural biology opened by neutron crystallography and neutron scattering, x-ray sources and detectors, simulation and solution scattering, and neutron sources and detectors. (Kazumata, Y.)

Aggregation in concentrated protein solutions: Insights from rheology, neutron scattering and molecular simulations

Science.gov (United States)

Castellanos, Maria Monica

Aggregation of therapeutic proteins is currently one of the major challenges in the bio-pharmaceutical industry, because aggregates could induce immunogenic responses and compromise the quality of the product. Current scientific efforts, both in industry and academia, are focused on developing rational approaches to screen different drug candidates and predict their stability under different conditions. Moreover, aggregation is promoted in highly concentrated protein solutions, which are typically required for subcutaneous injection. In order to gain further understanding about the mechanisms that lead to aggregation, an approach that combined rheology, neutron scattering, and molecular simulations was undertaken. Two model systems were studied in this work: Bovine Serum Albumin in surfactant-free Phosphate Buffered Saline at pH = 7.4 at concentrations from 11 mg/mL up to ˜519 mg/mL, and a monoclonal antibody in 20 mM Histidine/Histidine Hydrochloride at pH = 6.0 with 60 mg/mL trehalose and 0.2 mg/mL polysorbate-80 at concentrations from 53 mg/mL up to ˜220 mg/mL. The antibody used here has three mutations in the CH2 domain, which result in lower stability upon incubation at 40 °C with respect to the wild-type protein, based on size-exclusion chromatography assays. This temperature is below 49 °C, where unfolding of the least stable, CH2 domain occurs, according to differential scanning calorimetry. This dissertation focuses on identifying the role of aggregation on the viscosity of protein solutions. The protein solutions of this work show an increase in the low shear viscosity in the absence of surfactants, because proteins adsorb at the air/water interface forming a viscoelastic film that affects the measured rheology. Stable surfactant-laden protein solutions behave as simple Newtonian fluids. However, the surfactant-laden antibody solution also shows an increase in the low shear viscosity from bulk aggregation, after prolonged incubation at 40 °C. Small

Discovery of kilohertz QPOs in RXTE observations of SAX J1748.9-2021

NARCIS (Netherlands)

Altamirano, D.; Patruno, A.; Watts, A.; Armas Padilla, M.; Cavecchi, Y.; Degenaar, N.; Kalamkar, M.; Kaur, R.; Soleri, P.; Yang, Y.J.; van der Klis, M.; Wijnands, R.; Casella, P.; Linares, M.; Rea, N.

We report on RXTE observations of the ongoing outburst of the accreting millisecond X-ray pulsar SAX J1748.9-2021 (Altamirano et al. 2008, 674, 45A, see ATEL #2360 and #2407). Since the first detection of intermittent pulsations on January 27th, 2010, observations have been carried out on a daily

Small angle X-ray scattering study on the conformation of polystyrene in the anti-solvent process of supercritical fluids

International Nuclear Information System (INIS)

Liu Yi; Wang Hongli; Zhao Xin; Chen Na; Li Dan; Liu Zhimin; Han Buxing; Rong Lixia; Zhao Hui; Wang Jun; Dong Baozhong

2003-01-01

The conformation of polystyrene in the anti-solvent process of supercritical fluids (compressed CO 2 + polystyrene + tetrahydrofuran) is studied by synchrotron radiation X-ray small angle scattering (SAXS). Coil-to-globule transform of polystyrene chain is observed with increasing the concentration of CO 2 . It is found that polystyrene coils at the pressure lower than cloud point pressure (p c ) and changes into globule with uniform density at the pressure higher than p c

Ion track annealing in quartz investigated by small angle X-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Schauries, D.; Afra, B.; Rodriguez, M.D. [Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra, ACT 2601 (Australia); Trautmann, C. [GSI Helmholtz Centre for Heavy Ion Research, Planckstrasse 1, 64291 Darmstadt (Germany); Technische Universität Darmstadt, 64287 Darmstadt (Germany); Hawley, A. [Australian Synchrotron, 800 Blackburn Road, Clayton, VIC 3168 (Australia); Kluth, P. [Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra, ACT 2601 (Australia)

2015-12-15

We report on the reduction of cross-section and length of amorphous ion tracks embedded within crystalline quartz during thermal annealing. The ion tracks were created via Au ion irradiation with an energy of 2.2 GeV. The use of synchrotron-based small angle X-ray scattering (SAXS) allowed characterization of the latent tracks, without the need for chemical etching. Temperatures between 900 and 1000 °C were required to see a notable change in track size. The shrinkage in cross-section and length was found to be comparable for tracks aligned perpendicular and parallel to the c-axis.

Small angle X-ray scattering-based elucidation of the self-association mechanism of human insulin analogue lys(B29)(N(e)¿-carboxyheptadecanoyl) des(B30)

DEFF Research Database (Denmark)

Jensen, Malene Hillerup; Wahlund, Per-Olof; Toft, Katrine Nørgaard

2013-01-01

of biophysical and structural methods (field flow fractionation, dynamic and multiangle light scattering, circular dichroism, size exclusion chromatography, and crystallography), we propose a mechanism for the self-association expected to occur upon subcutaneous injection of this insulin analogue. SAXS data...... provide evidence of the in solution structure of the self-associated oligomer, which is a long straight rod composed of "tense" state insulin hexamers (T(6)-hexamers) as the smallest repeating unit. The smallest oligomer building block in the process is a T(6)T(6)-dihexamer. This tense dihexamer is formed...... by the allosteric change of the initial equilibrium between a proposed "relaxed" state R(6)-hexamer and an R(3)T(3)T(3)R(3)-dihexamer. The allosteric change from relaxed to tense is triggered by removal of phenol, mimicking subcutaneous injection. The data hence provide the first unequivocal evidence...

Solution of the neutron transport problem with anisotropic scattering in cylindrical geometry by the decomposition method

International Nuclear Information System (INIS)

Goncalves, G.A.; Bogado Leite, S.Q.; Vilhena, M.T. de

2009-01-01

An analytical solution has been obtained for the one-speed stationary neutron transport problem, in an infinitely long cylinder with anisotropic scattering by the decomposition method. Series expansions of the angular flux distribution are proposed in terms of suitably constructed functions, recursively obtainable from the isotropic solution, to take into account anisotropy. As for the isotropic problem, an accurate closed-form solution was chosen for the problem with internal source and constant incident radiation, obtained from an integral transformation technique and the F N method

Molar mass, radius of gyration and second virial coefficient from new static light scattering equations for dilute solutions: application to 21 (macro)molecules.

Science.gov (United States)

Illien, Bertrand; Ying, Ruifeng

2009-05-11

New static light scattering (SLS) equations for dilute binary solutions are derived. Contrarily to the usual SLS equations [Carr-Zimm (CZ)], the new equations have no need for the experimental absolute Rayleigh ratio of a reference liquid and solely rely on the ratio of scattered intensities of solutions and solvent. The new equations, which are based on polarizability equations, take into account the usual refractive index increment partial differential n/partial differential rho(2) complemented by the solvent specific polarizability and a term proportional to the slope of the solution density rho versus the solute mass concentration rho(2) (density increment). Then all the equations are applied to 21 (macro)molecules with a wide range of molar mass (0.2equations clearly achieve a better agreement with supplier M values. For macromolecules (M>500 kg mol(-1)), for which the scattered intensity is no longer independent of the scattering angle, the new equations give the same value of the radius of gyration as the CZ equation and consistent values of the second virial coefficient.

Calculation of X-ray scattering curves and electron distance distribution functions of biological macromolecules in solution using the PROTEIN DATA BANK

International Nuclear Information System (INIS)

Mueller, J.J.; Friedrichowicz, E.; Nothnagel, A.; Wunderlich, T.; Ziehlsdorf, E.; Damaschun, G.

1983-01-01

The wide angle X-ray scattering curve, the electron distance distribution function and the solvent excluded volume of a macromolecule in solution are calculated from the atomic coordinates contained in the PROTEIN DATA BANK. The structures and the projections of the excluded volumes are depicted using molecule graphic routines. The described computer programs are used to determine the three-dimensional structure of macromolecules in solution from wide angle X-ray scattering data. (author)

Iterative numerical solution of scattering problems

International Nuclear Information System (INIS)

Tomio, L.; Adhikari, S.K.

1995-05-01

An iterative Neumann series method, employing a real auxiliary scattering integral equation, is used to calculate scattering lengths and phase shifts for the atomic Yukawa and exponential potentials. For these potentials the original Neumann series diverges. The present iterative method yields results that are far better, in convergence, stability and precision, than other momentum space methods. Accurate result is obtained in both cases with an estimated error of about 1 in 10 10 after some-8-10 iterations. (author). 31 refs, 2 tabs

SAXS study of growth of AgCl crystallites in photo chromic glass

Energy Technology Data Exchange (ETDEWEB)

Takatohi, Urias E. [Instituto Adventista de Ensino, Sao Paulo, SP (Brazil); Bittencourt, Diomar; Watanabe, Shigueo [Sao Paulo Univ., SP (Brazil). Inst. de Fisica

1996-12-31

A class of photo chromic glasses presents a reversible change in their optical absorption when exposed to light due to small silver halide crystals inside the glassy matrix. The silver halides crystals grow during the annealing of the glass. A base glass of 40 Si O{sub 2}. 10 Al{sub 2} O{sub 3}.(16,1) K{sub 2} O. (33,9) B{sub 2} O{sub 3} doped Ag CL and Cu O was produced and submited to different annealing programs, SAXS measurements were performed with samples annealed for 0.5h at temperatures from 480{sup O}C to 620{sup O}C and samples annealed at 600{sup 0}C for times from 0.25h to 1.25h. Guinier radius (R{sub g}) for samples annealed between 570 and 620{sup 0}C show crescent growth rate in the interval. For samples annealed at 600{sup 0}C for different times t a R{sup 3}{sub g} = Kt law can be observed. Variation on optical absorption spectra for samples exposed to light show a correlation with the SAXS results. (author) 4 refs., 2 figs.

Case studies in live electronic music preservation : Recasting Jorge Peixinho's Harmónicos (1967-1986 and Sax-Blue (1984-1992

Directory of Open Access Journals (Sweden)

António de Sousa Dias

2009-05-01

Full Text Available We present two examples of technology transfer from analogical to digital systems, in two works of live electroacoustic music by the Portuguese composer Jorge Peixinho (1940-1995, Harmónicos (1967 and Sax-Blue (1982. These works require the use of analogue technology that has become obsolete or difficult to access by the average performer. We think that migration from electronics to software, also referred as recast represents a necessary step to preserve live electroacoustic music. However, this process can pose multiple questions as it also relies on aesthetic considerations. In this case, we put on a considerable effort into understanding both the composer's intentions and the equipment operating mode and we think the solutions proposed are adequate to perform both works. Finally, we discuss some of the questions, solutions and limitations that arose with these recasts and how they can contribute to the sustainability problem concerning these works.

PCP and SAX-3/Robo Pathways Cooperate to Regulate Convergent Extension-Based Nerve Cord Assembly in C. elegans.

Science.gov (United States)

Shah, Pavak K; Tanner, Matthew R; Kovacevic, Ismar; Rankin, Aysha; Marshall, Teagan E; Noblett, Nathaniel; Tran, Nhan Nguyen; Roenspies, Tony; Hung, Jeffrey; Chen, Zheqian; Slatculescu, Cristina; Perkins, Theodore J; Bao, Zhirong; Colavita, Antonio

2017-04-24

Formation and resolution of multicellular rosettes can drive convergent extension (CE) type cell rearrangements during tissue morphogenesis. Rosette dynamics are regulated by both planar cell polarity (PCP)-dependent and -independent pathways. Here we show that CE is involved in ventral nerve cord (VNC) assembly in Caenorhabditis elegans. We show that a VANG-1/Van Gogh and PRKL-1/Prickle containing PCP pathway and a Slit-independent SAX-3/Robo pathway cooperate to regulate, via rosette intermediaries, the intercalation of post-mitotic neuronal cell bodies during VNC formation. We show that VANG-1 and SAX-3 are localized to contracting edges and rosette foci and act to specify edge contraction during rosette formation and to mediate timely rosette resolution. Simultaneous loss of both pathways severely curtails CE resulting in a shortened, anteriorly displaced distribution of VNC neurons at hatching. Our results establish rosette-based CE as an evolutionarily conserved mechanism of nerve cord morphogenesis and reveal a role for SAX-3/Robo in this process. Copyright © 2017 Elsevier Inc. All rights reserved.

Investigation of solid solution of hydrogen in α-manganese by neutron diffraction and inelastic neutron scattering

International Nuclear Information System (INIS)

Fedotov, V.K.; Antonov, V.E.; Kolesnikov, A.I.; Kornell, K.; Vipf, G.; Grosse, G.; Vagner, F.Eh.; Sikolenko, V.V.; Sumin, V.V.; )

1997-01-01

The FCC-lattice of the solid solution α-MnH 0.073 with the mass of 8.45 g is investigated by the neutron diffraction method and the inelastic neutron scattering technique. The neutron diffraction measurements are made by the diffractometer D1B with pyrographite monochromator and the high-resolution Fourier diffractometer HRFD at 300 K. The study of the inelastic incoherent neutron scattering is carried out by means of the inverse geometry spectrometer KDSOG-M at 90 K. The comparative analysis of α-MnH 0.073 and α-Mn spectra is fulfilled for the more correct separation of effects of hydrogen introduction. It is found out that the structure of the solid solution α-MnH 0.073 belongs to the same spatial group I-43m as the structure of α-Mn [ru

Wavelet-based feature extraction applied to small-angle x-ray scattering patterns from breast tissue: a tool for differentiating between tissue types

International Nuclear Information System (INIS)

Falzon, G; Pearson, S; Murison, R; Hall, C; Siu, K; Evans, A; Rogers, K; Lewis, R

2006-01-01

This paper reports on the application of wavelet decomposition to small-angle x-ray scattering (SAXS) patterns from human breast tissue produced by a synchrotron source. The pixel intensities of SAXS patterns of normal, benign and malignant tissue types were transformed into wavelet coefficients. Statistical analysis found significant differences between the wavelet coefficients describing the patterns produced by different tissue types. These differences were then correlated with position in the image and have been linked to the supra-molecular structural changes that occur in breast tissue in the presence of disease. Specifically, results indicate that there are significant differences between healthy and diseased tissues in the wavelet coefficients that describe the peaks produced by the axial d-spacing of collagen. These differences suggest that a useful classification tool could be based upon the spectral information within the axial peaks

Iterative numerical solution of scattering problems

Energy Technology Data Exchange (ETDEWEB)

Tomio, L; Adhikari, S K

1995-05-01

An iterative Neumann series method, employing a real auxiliary scattering integral equation, is used to calculate scattering lengths and phase shifts for the atomic Yukawa and exponential potentials. For these potentials the original Neumann series diverges. The present iterative method yields results that are far better, in convergence, stability and precision, than other momentum space methods. Accurate result is obtained in both cases with an estimated error of about 1 in 10{sup 10} after some-8-10 iterations. (author). 31 refs, 2 tabs.

Investigating self-assembly and metal nanoclusters in aqueous di-block copolymers solutions

CERN Document Server

Lo Celso, F; Triolo, R; Triolo, A; Strunz, P; Bronstein, L; Zwanziger, J; Lin, J S

2002-01-01

Self-assembling properties of di-block copolymers/ surfactant hybrids in aqueous solution can be exploited to obtain metal nanoparticles stable dispersion. Results will be presented here for polystyrene-block-poly(ethylene oxide) solutions. A SANS structural investigation has been performed over different molecular weights of both hydrophilic and hydrophobic block, by varying temperature and concentration of the copolymer. A SAXS characterization of micellar systems containing Pt nanoparticles is reported. (orig.)

Collagen Orientation and Crystallite Size in Human Dentin: A Small Angle X-ray Scattering Study

Energy Technology Data Exchange (ETDEWEB)

Pople, John A

2001-03-29

The mechanical properties of dentin are largely determined by the intertubular dentin matrix, which is a complex composite of type I collagen fibers and a carbonate-rich apatite mineral phase. The authors perform a small angle x-ray scattering (SAXS) study on fully mineralized human dentin to quantify this fiber/mineral composite architecture from the nanoscopic through continuum length scales. The SAXS results were consistent with nucleation and growth of the apatite phase within periodic gaps in the collagen fibers. These mineralized fibers were perpendicular to the dentinal tubules and parallel with the mineralization growth front. Within the plane of the mineralization front, the mineralized collagen fibers were isotropic near the pulp, but became mildly anisotropic in the mid-dentin. Analysis of the data also indicated that near the pulp the mineral crystallites were approximately needle-like, and progressed to a more plate-like shape near the dentino-enamel junction. The thickness of these crystallites, {approx} 5 nm, did not vary significantly with position in the tooth. These results were considered within the context of dentinogenesis and maturation.

Conformational variability of the stationary phase survival protein E from Xylella fastidiosa revealed by X-ray crystallography, small-angle X-ray scattering studies, and normal mode analysis.

Science.gov (United States)

Machado, Agnes Thiane Pereira; Fonseca, Emanuella Maria Barreto; Reis, Marcelo Augusto Dos; Saraiva, Antonio Marcos; Santos, Clelton Aparecido Dos; de Toledo, Marcelo Augusto Szymanski; Polikarpov, Igor; de Souza, Anete Pereira; Aparicio, Ricardo; Iulek, Jorge

2017-10-01

Xylella fastidiosa is a xylem-limited bacterium that infects a wide variety of plants. Stationary phase survival protein E is classified as a nucleotidase, which is expressed when bacterial cells are in the stationary growth phase and subjected to environmental stresses. Here, we report four refined X-ray structures of this protein from X. fastidiosa in four different crystal forms in the presence and/or absence of the substrate 3'-AMP. In all chains, the conserved loop verified in family members assumes a closed conformation in either condition. Therefore, the enzymatic mechanism for the target protein might be different of its homologs. Two crystal forms exhibit two monomers whereas the other two show four monomers in the asymmetric unit. While the biological unit has been characterized as a tetramer, differences of their sizes and symmetry are remarkable. Four conformers identified by Small-Angle X-ray Scattering (SAXS) in a ligand-free solution are related to the low frequency normal modes of the crystallographic structures associated with rigid body-like protomer arrangements responsible for the longitudinal and symmetric adjustments between tetramers. When the substrate is present in solution, only two conformers are selected. The most prominent conformer for each case is associated to a normal mode able to elongate the protein by moving apart two dimers. To our knowledge, this work was the first investigation based on the normal modes that analyzed the quaternary structure variability for an enzyme of the SurE family followed by crystallography and SAXS validation. The combined results raise new directions to study allosteric features of XfSurE protein. © 2017 Wiley Periodicals, Inc.

Multiple solutions to dense systems in radar scattering using a preconditioned block GMRES solver

Energy Technology Data Exchange (ETDEWEB)

Boyse, W.E. [Advanced Software Resources, Inc., Santa Clara, CA (United States)

1996-12-31

Multiple right-hand sides occur in radar scattering calculations in the computation of the simulated radar return from a body at a large number of angles. Each desired angle requires a right-hand side vector to be computed and the solution generated. These right-hand sides are naturally smooth functions of the angle parameters and this property is utilized in a novel way to compute solutions an order of magnitude faster than LINPACK The modeling technique addressed is the Method of Moments (MOM), i.e. a boundary element method for time harmonic Maxwell`s equations. Discretization by this method produces general complex dense systems of rank 100`s to 100,000`s. The usual way to produce the required multiple solutions is via LU factorization and solution routines such as found in LINPACK. Our method uses the block GMRES iterative method to directly iterate a subset of the desired solutions to convergence.

Phase behavior of polystyrene-block-poly(n-alkyl methacrylate) copolymers investigated by SANS, SAXS, and temperature-dependent FTIR spectroscopy

International Nuclear Information System (INIS)

Ryu, Du Yeol; Lee, Dong Hyun; Kim, Hye Jeong; Kim, Jin Kon; Jung, Y. M.; Kim, S. B.

2005-01-01

The phase behavior of polystyrene-block -poly(n-alkyl methacrylate) (PS-PnAMA) copolymer were investigated by Small-Angle Neutron Scattering (SANS), Small-Angle X-ray Scattering (SAXS), and temperature-dependent Fourier Transform Infrared (FTIR) spectroscopy. Also, the effect of hydrostatic pressure on the transition temperatures was studied by using SANS with pressure controller. Phase behavior was changed significantly with the change of alkyl number (n). For n = 2∼4, only Lower Disordered-to-Order Tansition (LDOT) was observed, whereas the Ordered-to-Disorder (ODT) was found for n =1 and n =6. Finally, a closed-loop phase behavior was found for n =5. Using incompressible random phase approximation, the segmental interactions (χ) between PS and PnAMA for all n values were obtained. The standard expression of χ = a + b/T (where T is the absolute temperature) was valid only for n =1 and n =6. But, this relationship was not valid any more for n = 2∼4. For n =5, a more complex behavior of χ upon temperature was observed. We investigated, by using temperature-dependent FTIR, the mechanism why as closed loop phase behavior was observed for n =5. Interestingly, the conformation of C-C-O stretching band of the PnPMA chain (n=5) (and thus the directional enthapic gain) was different in the two disordered states, and, therefore, the driving force to induce the disordered state at lower temperatures was different from that at higher temperatures

Characterization of oxidized tannins: comparison of depolymerization methods, asymmetric flow field-flow fractionation and small-angle X-ray scattering.

Science.gov (United States)

Vernhet, Aude; Dubascoux, Stéphane; Cabane, Bernard; Fulcrand, Hélène; Dubreucq, Eric; Poncet-Legrand, Céline

2011-09-01

Condensed tannins are a major class of plant polyphenols. They play an important part in the colour and taste of foods and beverages. Due to their chemical reactivity, tannins are not stable once extracted from plants. A number of chemical reactions can take place, leading to structural changes of the native structures to give so-called derived tannins and pigments. This paper compares results obtained on native and oxidized tannins with different techniques: depolymerization followed by high-performance liquid chromatography analysis, small-angle X-ray scattering (SAXS) and asymmetric flow field-flow fractionation (AF4). Upon oxidation, new macromolecules were formed. Thioglycolysis experiments showed no evidence of molecular weight increase, but thioglycolysis yields drastically decreased. When oxidation was performed at high concentration (e.g., 10 g L(-1)), the weight average degree of polymerization determined from SAXS increased, whereas it remained stable when oxidation was done at low concentration (0.1 g L(-1)), indicating that the reaction was intramolecular, yet the conformations were different. Differences in terms of solubility were observed; ethanol being a better solvent than water. We also separated soluble and non-water-soluble species of a much oxidized fraction. Thioglycolysis showed no big differences between the two fractions, whereas SAXS and AF4 showed that insoluble macromolecules have a weight average molecular weight ten times higher than the soluble ones.

Radio Pulse Search and X-Ray Monitoring of SAX J1808.4−3658: What Causes Its Orbital Evolution?

Energy Technology Data Exchange (ETDEWEB)

Patruno, Alessandro; King, Andrew R. [Leiden Observatory, Leiden University, Neils Bohrweg 2, 2333 CA, Leiden (Netherlands); Jaodand, Amruta; Hessels, Jason W. T. [ASTRON, the Netherlands Institute for Radio Astronomy, Postbus 2, 7900 AA, Dwingeloo (Netherlands); Kuiper, Lucien [SRON-National Institute for Space Research, Sorbonnelaan 2, NL-3584 CA, Utrecht (Netherlands); Bult, Peter; Wijnands, Rudy; Van der Klis, Michiel [Anton Pannekoek Institute for Astronomy, University of Amsterdam, Science Park 904, 1098 XH, Amsterdam (Netherlands); Knigge, Christian [University of Southampton, School of Physics and Astronomy, Southampton SO17 1BJ (United Kingdom)

2017-06-01

The accreting millisecond X-ray pulsar SAX J1808.4−3658 shows a peculiar orbital evolution that proceeds at a very fast pace. It is important to identify the underlying mechanism responsible for this behavior because it can help to understand how this system evolves and which physical processes (such as mass loss or spin–orbit coupling) are occurring in the binary. It has also been suggested that, when in quiescence, SAX J1808.4−3658 turns on as a radio pulsar, a circumstance that might provide a link between accreting millisecond pulsars and black-widow (BW) radio pulsars. In this work, we report the results of a deep radio pulsation search at 2 GHz using the Green Bank Telescope in 2014 August and an X-ray study of the 2015 outburst with Chandra , Swift XRT, and INTEGRAL . In quiescence, we detect no radio pulsations and place the strongest limit to date on the pulsed radio flux density of any accreting millisecond pulsar. We also find that the orbit of SAX J1808.4−3658 continues evolving at a fast pace. We compare the orbital evolution of SAX J1808.4−3658 to that of several other accreting and nonaccreting binaries, including BWs, redbacks, cataclysmic variables, black holes, and neutron stars in low-mass X-ray binaries. We discuss two possible scenarios: either the neutron star has a large moment of inertia and is ablating the donor, generating mass loss with an efficiency of 40%, or the donor star has a strong magnetic field of at least 1 kG and is undergoing quasi-cyclic variations due to spin–orbit coupling.

Structural evolution in the isothermal crystallization process of the molten nylon 10/10 traced by time-resolved infrared spectral measurements and synchrotron SAXS/WAXD measurements

International Nuclear Information System (INIS)

Tashiro, Kohji; Nishiyama, Asami; Tsuji, Sawako; Hashida, Tomoko; Hanesaka, Makoto; Takeda, Shinichi; Weiyu, Cao; Reddy, Kummetha Raghunatha; Masunaga, Hiroyasu; Sasaki, Sono; Takata, Masaki; Ito, Kazuki

2009-01-01

The structural evolution in the isothermal crystallization process of nylon 10/10 from the melt has been clarified concretely on the basis of the time-resolved infrared spectral measurement as well as the synchrotron wide-angle and small-angle X-ray scattering measurements. Immediately after the temperature jump from the melt to the crystallization point, the isolated domains consisting of the hydrogen-bonded random coils were formed in the melt, as revealed by Guinier plot of SAXS data and the infrared spectral data. With the passage of time these domains approached each other with stronger correlation as analyzed by Debye-Bueche equation. These domains transformed finally to the stacked crystalline lamellae, in which the conformationally-regularized methylene segments of the CO sides were connected each other by stronger intermolecular hydrogen bonds to form the crystal lattice.

PREFACE Proceedings of the XIV International Conference on Small-Angle Scattering, SAS-2009

Science.gov (United States)

King, Stephen; Terrill, Nicholas

2010-10-01

scientific heart of the conference comprised 10 plenary sessions, interspersed by 39 'themed' parallel sessions, 2 poster sessions, an afternoon tour of Diamond and ISIS, and a week-long exhibition. There were 144 contributed oral presentations and 308 poster presentations across a total of 21 themes. Over half of all presentations fell under 6 themes: biological systems, colloids and solutions, instrumentation, kinetic and time-resolved measurements, polymers, and surfaces and interfaces. The importance of SAS techniques to the study of biology, materials science and soft matter/nanoscience is clear. The plenary presentations, which covered topics as diverse as advanced analysis techniques, biology, green chemistry, materials science and surfaces, were delivered by Frank Bates, Minnesota, USA, Peter Fratzl, MPI Golm, Germany, Buxing Han, Bejing, China, Julia Kornfield, CIT, USA, Jan Skov Pedersen, Aarhus, Denmark, Moonhor Ree, Pohang, Korea, Mitsuhiro Shibayama, Tokyo, Japan, Robert Thomas, Oxford, UK, Jill Trewhella, Sydney, Australia, and Thomas Zemb, ICSM Bagnols, France. Instigated by representatives of the Belgian and Dutch SAS communities one parallel session was dedicated to a tribute for Michel Koch, the pioneer of so many novel applications of SAXS, who retired after 30 years at the EMBL Hamburg in late 2006. With a supporting cast that included Wim Bras, ESRF, France, Tony Ryan, Sheffield, UK and Joe Zaccai, ILL,France, and watched by former colleague André Gabriel, Michel treated the audience to a fascinating - and at times light-hearted - retrospective of the evolution of synchrotron SAXS. Another parallel session was devoted to the work of the canSAS (Collective Action for Nomadic Small-Angle Scatterers) network of large-facility representatives and instrument scientists in areas such as data file formats, intensity calibration and software development. For further information see http://www.smallangles.net/wgwiki/index.php/canSAS_Working_Groups. A total of

Preparation of gold nanoparticles for plasmonic applications

Energy Technology Data Exchange (ETDEWEB)

Benkovicova, Monika, E-mail: monika.benkovicova@savba.sk [Institute of Physics SAS, Dubravska cesta 9, 845 11 Bratislava (Slovakia); Polymer Institute SAS, Dubravska cesta 9, 845 41 Bratislava (Slovakia); Vegso, Karol; Siffalovic, Peter; Jergel, Matej; Luby, Stefan; Majkova, Eva [Institute of Physics SAS, Dubravska cesta 9, 845 11 Bratislava (Slovakia)

2013-09-30

We present a simple hot injection method for the preparation of colloidal solutions of hydrophobic spherical gold nanoparticles with the diameter around 20 nm and size dispersion below 20%. Various surfactants with different lengths of hydrocarbon chains, such as oleylamine, 1-octadecanethiol, poly (N-vinylpyrrolidone), and AgNO{sub 3} in 1,5-pentanediol, were used for sterical stabilization in the colloidal solution. The hydrodynamic nanoparticle size and size dispersion were determined by the dynamic light scattering (DLS) while the small-angle X-ray scattering (SAXS) from the colloidal solution provided information on the size of the metallic nanoparticle core (without surfactant). Plasmon enhanced resonant absorption peaks between 500 nm and 600 nm were detected by the UV–VIS spectrophotometry. The nanoparticle arrays on silicon prepared by solvent evaporation or Langmuir-Schaefer method were inspected by high-resolution scanning electron microscopy and grazing-incidence SAXS (GISAXS). The presence of side maxima in the GISAXS pattern gives evidence of the nanoparticle ordering by self-assembly while very close values of the interparticle distance derived from GISAXS and the nanoparticle size derived from DLS indicate a close-packed order. - Highlights: ► Preparation of gold nanoparticles by use a various of surfactants ► Preparation of monodisperse nanoparticles ► Characterization of nanoparticles on a solid substrate.

Proceedings of the 182nd basic science seminar (The workshop on neutron structural biology ) 'New frontiers of structural biology advanced by solution scattering'

Energy Technology Data Exchange (ETDEWEB)

Fujiwara, Satoru (ed.) [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-03-01

182nd advanced science seminar (the workshop on neutron structural biology) was held in February 9-10, 2000 at Tokai. Thirty-six participants from universities, research institutes, and private companies took part in the workshop, and total of 24 lectures were given. This proceedings collects abstracts, the figures and tables, which the speakers used in their lectures. The proceedings contains two reviews from the point of view of x-ray and neutron scatterings, and six subjects (21 papers) including neutron and x-ray scattering in the era of structure genomics, structural changes detected with solution scattering, a new way in structural biology opened by neutron crystallography and neutron scattering, x-ray sources and detectors, simulation and solution scattering, and neutron sources and detectors. (Kazumata, Y.)

Nano-crystal growth in cordierite glass ceramics studied with X-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Bras, Wim; Clark, Simon M.; Greaves, G. N.; Kunz, Martin; van Beek, W.; Radmilovic, V.

2009-01-16

The development of monodisperse crystalline particles in cordierite glass doped with Cr3+ after a two-step heat treatment is elucidated by a combination of time-resolved small and wide angle x-ray scattering (SAXS/WAXS) experiments with electron microscopy. The effects of bulk and surface crystallization can clearly be distinguished, and the crystallization kinetics of the bulk phase is characterized. The internal pressure due to structural differences between the crystalline and amorphous phase is measured but the physical cause of this pressure can not unambiguously be attributed. The combined measurements comprise a nearly full characterization of the crystallization processes and the resulting sample morphology.

Microfluidic processing of concentrated surfactant mixtures: online SAXS, microscopy and rheology.

Science.gov (United States)

Martin, Hazel P; Brooks, Nicholas J; Seddon, John M; Luckham, Paul F; Terrill, Nick J; Kowalski, Adam J; Cabral, João T

2016-02-14

We investigate the effect of microfluidic flow on the microstructure and dynamics of a model surfactant mixture, combining synchrotron Small Angle X-ray Scattering (SAXS), microscopy and rheology. A system comprising a single-chain cationic surfactant, hexadecyl trimethyl ammonium chloride (C16TAC), a short-chain alcohol (1-pentanol) and water was selected for the study due to its flow responsiveness and industrial relevance. Model flow fields, including sequential contraction-expansion (extensional) and rotational flows, were investigated and the fluid response in terms of the lamellar d-spacing, orientation and birefringence was monitored in situ, as well as the recovery processes after cessation of flow. Extensional flows are found to result in considerable d-spacing increase (from approx 59 Å to 65 Å). However, under continuous flow, swelling decreases with increasing flow velocity, eventually approaching the equilibrium values at velocities ≃2 cm s(-1). Through individual constrictions we observe the alignment of lamellae along the flow velocity, accompanied by increasing birefringence, followed by an orientation flip whereby lamellae exit perpendicularly to the flow direction. The resulting microstructures are mapped quantitatively onto the flow field in 2D with 200 μm spatial resolution. Rotational flows alone do not result in appreciable changes in lamellar spacing and flow type and magnitude evidently impact the fluid microstructure under flow, as well as upon relaxation. The findings are correlated with rheological properties measured ex situ to provide a mechanistic understanding of the effect of flow imposed by tubular processing units in the phase behavior and performance of a model surfactant system with ubiquitous applications in personal care and coating industries.

The effect of the H2O/TEOS ratio on the structure of gels derived by the acid catalysed hydrolysis of tetraethoxysilane

International Nuclear Information System (INIS)

Strawbridge, I.; James, P.F.; Craievich, A.F.

1985-01-01

Silica gels were produced by the acid catalysed hydrolysis of tetraethoxysilane (TEOS) using H 2 O/TEOS ratios from 2 to 50. After heat treatment the structure of the gels was studied using nitrogen adsorption, small angle X-ray scattering (SAXS), transmission electron microscopy (TEM) and bulk density measurements. All the gels possessed microporosity in the region of 30 A or less. For H 2 O/TEOS = 25 and 50 the matrix density was found to be uniform, but for gels from solutions with H 2 O/TEOS = 2, 4 and 10, density fluctuations in the matrix were detected from a Porod analysis of the SAXS data. These results indicate that in high water content solutions, rearrangement of the polymeric chains leads to small densified particles, but for lower water content solutions, gelation results from the entanglement of linear chains leaving free volume on a molecular scale between the chains. (Author) [pt

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

International Nuclear Information System (INIS)

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

2011-01-01

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

Monitoring of the Y2K Outburst of Cyg X-3 with BeppoSAX

Science.gov (United States)

Palazzi, E.; dal Fiume, D.; Amati, L.; del Sordo, S.; Frontera, F.; Masetti, N.; Orlandini, M.; Santangelo, A.; Segreto, A.

2001-09-01

The latest outburst of Cyg X-3, occurred during year 2000, was extensively monitored with the BeppoSAX satellite, which observed the source 6 times at different brightness levels. We here report on these observations, in which the X-ray spectrum appears very complex and strongly evolving as the brightness of the object changes.

X-ray small-angle scattering of polytetrahydrofuran solution, 3

International Nuclear Information System (INIS)

Izumi, Yoshinobu; Fuji, Masayuki; Shinbo, Kazuyuki; Miyake, Yasuhiro

1975-01-01

In a previous report, the conformation of polytetrahydrofuran (PTHF) in isopropyl alcohol as a theta solvent and in n-butyl alcohol as an intermediate solvent was examined by the small angle scattering of X-ray. As the result, the experimental scattering curve at theta temperature was explained well with the calculated curve obtained by superposing, while it was impossible to apply the similar method to the analysis of the scattering curve in the intermediate solvent. Recently, as the results of the calculation by Koyama on the angular distribution of light intensity scattered by stiff chain polymers and of the studies by Edwards and de Gennes on the asymptotic behavior of scattering curves in good solvents, the direct comparison of experimental and calculated scattering curves became possible. In this report, the comparison of the scattering curves of PTHF-alcohol systems is described. The systems employed were PTHF-n-propyl alcohol, PTHF-isobutyl alcohol, PTHF-sec-butyl alcohol, and PTHF-tert-butyl alcohol in addition to the previous two systems. The Guinier plots of the cross section factors of the PTHF-alcohol systems showed that the Guinier approximation on cross sections was not satisfied in cases of PTHF-isobutyl alcohol and PTHF-sec-butyl alcohol. The light scattering data at 44.6 0 C, the theta temperature of PTHF-isopropyl alcohol, are given. From the figures comparing experimental and calculated scattering curves, it was shown that there was appreciable solvent effect on the scattering curves of PTHF-alcohol systems. The relation predicted by Edwards and de Gennes was satisfied well in case of the systems in good solvents. (Kako, I.)

Inverse scattering solution of non-linear evolution equations in one space dimension: an introduction

International Nuclear Information System (INIS)

Alvarez-Estrada, R.F.

1979-01-01

A comprehensive review of the inverse scattering solution of certain non-linear evolution equations of physical interest in one space dimension is presented. We explain in some detail the interrelated techniques which allow to linearize exactly the following equations: (1) the Korteweg and de Vries equation; (2) the non-linear Schrodinger equation; (3) the modified Korteweg and de Vries equation; (4) the Sine-Gordon equation. We concentrate in discussing the pairs of linear operators which accomplish such an exact linearization and the solution of the associated initial value problem. The application of the method to other non-linear evolution equations is reviewed very briefly

O poder das letras: cristianismo e magia no Pater Noster anglo-saxão

Directory of Open Access Journals (Sweden)

Elton Oliveira Souza de Medeiros

2013-05-01

Full Text Available Uma área que vem crescendo nas últimas décadas no campo historiográfico é o estudo sobre as práticas mágicas medievais. Dentro do cenário a ser abordado neste artigo – a Inglaterra anglo-saxônica – há uma documentação substancial de natureza literária, escrita entre os séculos IX e XI, que se revela como uma fonte essencial para o tema em questão. Neste artigo então pretendemos realizar uma análise sobre o uso e a importância das letras e palavras para as práticas mágicas dentro do contexto da cristandade e focando como um exemplo disso o poder do Pater Noster contido no poema em inglês antigo Salomão & Satuno I, que se revela como uma mescla de elementos da tradição cristã greco-romana e das práticas mágicas populares anglo-saxônicas.

Small-angle X-ray scattering on growth of AgCl crystallites in photochromic glasses

Energy Technology Data Exchange (ETDEWEB)

Takatohi, U.E. [Inst. Adventista de Ensino, Sao Paulo (Brazil); Bittencourt, D.R.S.; Watanabe, S.

1997-10-01

Reversible changes in the optical properties of photochromic glasses are observed owing to the presence of small silver halide crystals inside the glassy matrix. These crystals grow during the glass heat-treatment processing. Samples with molar composition of 40SiO{sub 2}.10Al{sub 2}O{sub 3}.16.1K{sub 2}O.33.9B{sub 2}O{sub 3}, doped with AgCl and CuO, were produced and submitted to different heat treatments: (i) for 0.5 h at temperatures from 753 to 893 K and (ii) at 873 K for periods of time from 0.25 to 1.25 h. Small-angle X-ray scattering (SAXS) was used to characterize the samples. The samples heat treated between 843 and 893 K presented an increasing growth rate of the Guinier radius (R{sub g}). Samples heat treated at a fixed temperature of 873 K and different time t showed a law R{sub g}{sup 3} = kt + c. Variations in the optical absorbance at 280 nm and the additional absorbance spectra of samples exposed to light showed correlation with the SAXS results. (orig.). 16 refs.

Singular characteristic tracking algorithm for improved solution accuracy of the discrete ordinates method with isotropic scattering

International Nuclear Information System (INIS)

Duo, J. I.; Azmy, Y. Y.

2007-01-01

A new method, the Singular Characteristics Tracking algorithm, is developed to account for potential non-smoothness across the singular characteristics in the exact solution of the discrete ordinates approximation of the transport equation. Numerical results show improved rate of convergence of the solution to the discrete ordinates equations in two spatial dimensions with isotropic scattering using the proposed methodology. Unlike the standard Weighted Diamond Difference methods, the new algorithm achieves local convergence in the case of discontinuous angular flux along the singular characteristics. The method also significantly reduces the error for problems where the angular flux presents discontinuous spatial derivatives across these lines. For purposes of verifying the results, the Method of Manufactured Solutions is used to generate analytical reference solutions that permit estimating the local error in the numerical solution. (authors)

Reliable structural interpretation of small-angle scattering data from bio-molecules in solution--the importance of quality control and a standard reporting framework.

Science.gov (United States)

Jacques, David A; Guss, Jules Mitchell; Trewhella, Jill

2012-05-17

Small-angle scattering is becoming an increasingly popular tool for the study of bio-molecular structures in solution. The large number of publications with 3D-structural models generated from small-angle solution scattering data has led to a growing consensus for the need to establish a standard reporting framework for their publication. The International Union of Crystallography recently established a set of guidelines for the necessary information required for the publication of such structural models. Here we describe the rationale for these guidelines and the importance of standardising the way in which small-angle scattering data from bio-molecules and associated structural interpretations are reported.

Reliable structural interpretation of small-angle scattering data from bio-molecules in solution - the importance of quality control and a standard reporting framework

Directory of Open Access Journals (Sweden)

Jacques David A

2012-05-01

Full Text Available Abstract Small-angle scattering is becoming an increasingly popular tool for the study of bio-molecular structures in solution. The large number of publications with 3D-structural models generated from small-angle solution scattering data has led to a growing consensus for the need to establish a standard reporting framework for their publication. The International Union of Crystallography recently established a set of guidelines for the necessary information required for the publication of such structural models. Here we describe the rationale for these guidelines and the importance of standardising the way in which small-angle scattering data from bio-molecules and associated structural interpretations are reported.

A new exact anisotropic solution of embedding class one

Energy Technology Data Exchange (ETDEWEB)

Maurya, S.K.; Smitha, T.T. [University of Nizwa, Department of Mathematical and Physical Sciences, College of Arts and Science, Nizwa (Oman); Gupta, Y.K. [Raj Kumar Goel Institute of Technology, Department of Mathematics, Ghaziabad (India); Rahaman, Farook [Jadavpur University, Department of Mathematics, Kolkata, West Bengal (India)

2016-07-15

We have presented a new anisotropic solution of Einstein's field equations for compact-star models. Einstein's field equations are solved by using the class-one condition (S.N. Pandey, S.P. Sharma, Gen. Relativ. Gravit. 14, 113 (1982)). We constructed the expression for the anisotropy factor (Δ) by using the pressure anisotropy condition and thereafter we obtained the physical parameters like energy density, radial and transverse pressure. These models parameters are well-behaved inside the star and satisfy all the required physical conditions. Also we observed the very interesting result that all physical parameters depend upon the anisotropy factor (Δ). The mass and radius of the present compact-star models are quite compatible with the observational astrophysical compact stellar objects like Her X-1, RXJ 1856-37, SAX J1808.4-3658(SS1), SAX J1808.4-3658(SS2). (orig.)

Spectral properties of GRBs observed with BeppoSAX

International Nuclear Information System (INIS)

Costa, E.; Frontera, F.

2003-01-01

The BeppoSAX mission has not only significantly improved the Gamma-Ray Burst science through the discovery of the afterglows but is also providing important data on the prompt events. The Gamma-Ray Burst Monitor is building a catalogue of GRBs that, due to a recently achieved, coarse but suitable positioning capabilities, can usefully integrate and extend the BATSE catalogues. We show the good relative calibration of the two experiments. Wide Field Cameras are providing a sample of about 40 GRBs, in an important band so far relatively ill covered. Moreover the combined use of the two instruments is providing a unique information on the spectral evolution of the GRBs. We show some recent spectral results based on these data and discuss the impact on our knowledge of GRB physics

Discovery of 1-5 Hz flaring at high luminosity in SAX J1808.4-3658

Energy Technology Data Exchange (ETDEWEB)

Bult, Peter; Van der Klis, Michiel, E-mail: p.m.bult@uva.nl [Anton Pannekoek Institute, University of Amsterdam, Postbus 94249, 1090 GE Amsterdam (Netherlands)

2014-07-10

We report the discovery of a 1-5 Hz X-ray flaring phenomenon observed at >30 mCrab near peak luminosity in the 2008 and 2011 outbursts of the accreting millisecond X-ray pulsar SAX J1808.4-3658 in observations with the Rossi X-ray Timing Explorer. In each of the two outbursts this high luminosity flaring is seen for ∼3 continuous days and switches on and off on a timescale of 1-2 hr. The flaring can be seen directly in the light curve, where it shows sharp spikes of emission at quasi-regular separation. In the power spectrum it produces a broad noise component, which peaks at 1-5 Hz. The total 0.05-10 Hz variability has a fractional rms amplitude of 20%-45%, well in excess of the 8%-12% rms broadband noise usually seen in power spectra of SAX J1808.4-3658. We perform a detailed timing analysis of the flaring and study its relation to the 401 Hz pulsations. We find that the pulse amplitude varies proportionally with source flux through all phases of the flaring, indicating that the flaring is likely due to mass density variations created at or outside the magnetospheric boundary. We suggest that this 1-5 Hz flaring is a high mass accretion rate version of the 0.5-2 Hz flaring which is known to occur at low luminosity (<13 mCrab), late in the tail of outbursts of SAX J1808.4-3658. We propose the dead-disk instability, previously suggested as the mechanism for the 0.5-2 Hz flaring, as a likely mechanism for the high luminosity flaring reported here.

SoftWAXS: a computational tool for modeling wide-angle X-ray solution scattering from biomolecules.

Science.gov (United States)

Bardhan, Jaydeep; Park, Sanghyun; Makowski, Lee

2009-10-01

This paper describes a computational approach to estimating wide-angle X-ray solution scattering (WAXS) from proteins, which has been implemented in a computer program called SoftWAXS. The accuracy and efficiency of SoftWAXS are analyzed for analytically solvable model problems as well as for proteins. Key features of the approach include a numerical procedure for performing the required spherical averaging and explicit representation of the solute-solvent boundary and the surface of the hydration layer. These features allow the Fourier transform of the excluded volume and hydration layer to be computed directly and with high accuracy. This approach will allow future investigation of different treatments of the electron density in the hydration shell. Numerical results illustrate the differences between this approach to modeling the excluded volume and a widely used model that treats the excluded-volume function as a sum of Gaussians representing the individual atomic excluded volumes. Comparison of the results obtained here with those from explicit-solvent molecular dynamics clarifies shortcomings inherent to the representation of solvent as a time-averaged electron-density profile. In addition, an assessment is made of how the calculated scattering patterns depend on input parameters such as the solute-atom radii, the width of the hydration shell and the hydration-layer contrast. These results suggest that obtaining predictive calculations of high-resolution WAXS patterns may require sophisticated treatments of solvent.

Study of lamellar structure and crystallization behavior of poly(butylene terephthalate (PBT) in PBT/ABS and PBT/ABS/MMA-GMA blends using DSC, SAXS and DMTA

International Nuclear Information System (INIS)

Mantovani, Gerson L.; Pessan, Luiz A.; Hage, Elias; Torriani, Iris L.

2001-01-01

The effects of processing conditions and blend composition in the crystallization behaviour and lamellar structure of poly(butylene terephthalate) (PBT) in blends with acrylonitrile-butadiene-styrene copolymer (ABS) were studied. Differential scanning calorimetry (DSC), small-angle X-ray scattering (SAXS) and dynamic mechanical thermal analysis (DMTA) were used to observe those effects. Addition of reactive acrylic compatibilizer to the PBT/ABS blends has promoted an increase in the heat of crystallization of the related blends. The Long Period (L), obtained from the peak in the Lorentz-corrected SAXS pattern, was used to observe the effect in the lamellar structure of PBT phase in the blends. The results were in good agreement with the calculated values from de correlation function and the values of L do not show a significant dependence with the PBT mass fraction, either in the binary blends (PBT/ABS) or in the compatibilized blends. A slight but clear increase of the long period (from 3 to 5 angstrom) is noted for the systems injection molded at 240 deg C when compared to the ones molded at 260 deg C, although PBT crystallinity in the blends does not change significantly with blend composition or processing conditions. DMTA curves show a slight shift in the temperature of the tan δ main peaks for both PBT and ABS phases in the compatibilized blends, thereby indicating changes in the degree of miscibility or interaction between phases of those blends. Changes in the compatibilized blends miscibility may be responsible by the effects in the crystallization behaviour and lamellar structure of the PBT/ABS blends. (author)

Study of lamellar structure and crystallization behavior of poly(butylene terephthalate (PBT) in PBT/ABS and PBT/ABS/MMA-GMA blends using DSC, SAXS and DMTA

Energy Technology Data Exchange (ETDEWEB)

Mantovani, Gerson L.; Pessan, Luiz A.; Hage, Elias [Sao Carlos Univ., SP (Brazil). Dept. de Engenharia de Materiais]. E-mail: elias@power.ufscar.br; Plivelic, Tomas S. [Laboratorio Nacional de Luz Sincrotron (LNLS), Campinas, SP (Brazil); Torriani, Iris L. [Universidade Estadual de Campinas, SP (Brazil). Inst. de Fisica Gleb Wataghin

2001-07-01

The effects of processing conditions and blend composition in the crystallization behaviour and lamellar structure of poly(butylene terephthalate) (PBT) in blends with acrylonitrile-butadiene-styrene copolymer (ABS) were studied. Differential scanning calorimetry (DSC), small-angle X-ray scattering (SAXS) and dynamic mechanical thermal analysis (DMTA) were used to observe those effects. Addition of reactive acrylic compatibilizer to the PBT/ABS blends has promoted an increase in the heat of crystallization of the related blends. The Long Period (L), obtained from the peak in the Lorentz-corrected SAXS pattern, was used to observe the effect in the lamellar structure of PBT phase in the blends. The results were in good agreement with the calculated values from de correlation function and the values of L do not show a significant dependence with the PBT mass fraction, either in the binary blends (PBT/ABS) or in the compatibilized blends. A slight but clear increase of the long period (from 3 to 5 angstrom) is noted for the systems injection molded at 240 deg C when compared to the ones molded at 260 deg C, although PBT crystallinity in the blends does not change significantly with blend composition or processing conditions. DMTA curves show a slight shift in the temperature of the tan {delta} main peaks for both PBT and ABS phases in the compatibilized blends, thereby indicating changes in the degree of miscibility or interaction between phases of those blends. Changes in the compatibilized blends miscibility may be responsible by the effects in the crystallization behaviour and lamellar structure of the PBT/ABS blends. (author)

X-ray scattering evaluation of ultrastructural changes in human dental tissues with thermal treatment.

Science.gov (United States)

Sandholzer, Michael A; Sui, Tan; Korsunsky, Alexander M; Walmsley, Anthony Damien; Lumley, Philip J; Landini, Gabriel

2014-05-01

Micro- and ultrastructural analysis of burned skeletal remains is crucial for obtaining a reliable estimation of cremation temperature. Earlier studies mainly focused on heat-induced changes in bone tissue, while this study extends this research to human dental tissues using a novel quantitative analytical approach. Twelve tooth sections were burned at 400-900°C (30-min exposure, increments of 100°C). Subsequent combined small- and wide-angle X-ray scattering (SAXS/WAXS) experiments were performed at the Diamond Light Source synchrotron facility, where 28 scattering patterns were collected within each tooth section. In comparison with the control sample, an increase in mean crystal thickness was found in burned dentine (2.8-fold) and enamel (1.4-fold), however at a smaller rate than reported earlier for bone tissue (5-10.7-fold). The results provide a structural reference for traditional X-ray scattering methods and emphasize the need to investigate bone and dental tissues separately to obtain a reliable estimation of cremation temperature. © 2014 American Academy of Forensic Sciences.

How fast can a black hole eat. [Equation stationary spherically symmetric solutions, Thompson scattering, mass flow

Energy Technology Data Exchange (ETDEWEB)

Kafka, P; Meszaros, P [Max-Planck-Institut fuer Physik und Astrophysik, Muenchen (Germany, F.R.)

1976-11-01

Stationary spherically symmetric solutions of the equations for accretion of large mass flows onto a black hole, including the interaction of matter and radiation due to Thomson scattering in diffusion approximation are constructed. The relevance of these solutions is discussed with respect to the question of whether the limitation of the luminosity (Eddington limit) also implies an upper bound to the possible rate of mass flow. The question remains open until all instabilities have been studied. At the moment a negative answer is favoured.

A small angle X-ray scattering method to investigate the crack tip in metals. Final report of the Marie Curie individual fellowship project

International Nuclear Information System (INIS)

Ouytsel, K. van; Boehmert, J.; Mueller, G.

2003-08-01

Structural materials, such as ferritic and austenitic steels or aluminium alloys used in the nuclear and aircraft industry, are subjected to external operational loads in different environments. Adopting a damage tolerant design principle, understanding the growth of preexisting or newly formed cracks under these conditions is of prime relevance to prevent extensive crack propagation and failure of the component. Within this framework, the characterization of early stages of the damage processes, as nucleation, growth and coalescence of micro-voids and the evolution of the spatial dislocation distribution (dislocation patterning) is a particularly challenging aspect. It was the objective of the work performed to investigate the damage structure near a crack tip by means of small angle X-ray scattering (SAXS). Pre-cracked fracture mechanics standard specimens from different aluminium alloys and steels were loaded up to different amounts of crack growth. From the crack tip range samples of 100 to 200 μm thickness were prepared and a small region around the crack tip was scanned using a microfocused Synchrotron beam. The SAXS experiments were performed at different Synchrotron sources and equipments with different beam cross section, scan step width and X-ray energy. Additionally, the investigation was completed by other methods like X-ray diffraction, X-ray imaging diffraction technique (MAXIM), transmission electron microscopy, scanning electron microscopy, and positron annihilation spectroscopy. The SAXS intensity pattern shows location-related effects. Potential SAXS parameters to characterize the damage are the integral intensity, a fractal dimension parameter and a value determined from the ratio of the intensity vertical and horizontal to the direction of crack growth. Above all, the last parameter is suitable to depict the damage zone around the crack tip. It is robust and applicable even for a material which exhibits an anisotropic SAXS pattern in the

Inverse scattering transform and soliton solutions for square matrix nonlinear Schrödinger equations with non-zero boundary conditions

Science.gov (United States)

Prinari, Barbara; Demontis, Francesco; Li, Sitai; Horikis, Theodoros P.

2018-04-01

The inverse scattering transform (IST) with non-zero boundary conditions at infinity is developed for an m × m matrix nonlinear Schrödinger-type equation which, in the case m = 2, has been proposed as a model to describe hyperfine spin F = 1 spinor Bose-Einstein condensates with either repulsive interatomic interactions and anti-ferromagnetic spin-exchange interactions (self-defocusing case), or attractive interatomic interactions and ferromagnetic spin-exchange interactions (self-focusing case). The IST for this system was first presented by Ieda et al. (2007) , using a different approach. In our formulation, both the direct and the inverse problems are posed in terms of a suitable uniformization variable which allows to develop the IST on the standard complex plane, instead of a two-sheeted Riemann surface or the cut plane with discontinuities along the cuts. Analyticity of the scattering eigenfunctions and scattering data, symmetries, properties of the discrete spectrum, and asymptotics are derived. The inverse problem is posed as a Riemann-Hilbert problem for the eigenfunctions, and the reconstruction formula of the potential in terms of eigenfunctions and scattering data is provided. In addition, the general behavior of the soliton solutions is analyzed in detail in the 2 × 2 self-focusing case, including some special solutions not previously discussed in the literature.

Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

Czech Academy of Sciences Publication Activity Database

Pluhařová, Eva; Fischer, H. E.; Mason, Philip E.; Jungwirth, Pavel

2014-01-01

Roč. 112, 9/10 (2014), s. 1230-1240 ISSN 0026-8976 R&D Projects: GA ČR GBP208/12/G016; GA MŠk LH12001 Grant - others:GA MŠk(CZ) LM2010005 Institutional support: RVO:61388963 Keywords : lithium * solution * molecular dynamics * chloride * neutron scattering Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.720, year: 2014

Real time X-ray scattering study of the formation of ZnS nanoparticles using synchrotron radiation

International Nuclear Information System (INIS)

Rath, T.; Novák, J.; Amenitsch, H.; Pein, A.; Maier, E.; Haas, W.; Hofer, F.; Trimmel, G.

2014-01-01

We investigate the growth of ZnS nanoparticles by a real-time simultaneous small and wide angle X-ray scattering (SAXS, WAXS) study using synchrotron radiation. Zinc chloride and elemental sulfur were dissolved in oleylamine. The formation of nanoparticles was induced by heating to 170 °C and 215 °C. The influence of temperature, reaction time, and sulfur concentration was investigated. After a short phase of rapid growth, saturation in size and a slower growth is observed depending on the temperature. The final size of the nanoparticles ranges between 2 and 6 nm for the investigated growth conditions and increases with the reaction temperature and sulfur concentration. SAXS analysis allows for determination of the size of the nanoparticles and proves also the existence of an organized layer of oleylamine molecules covering the nanoparticles' surfaces, which, however, appears only for diameters of the nanoparticles larger than approximately 2.8 nm. The investigation of the measured structure factor of the nanoparticle assemblies showed that the distance of an attractive interaction is 2.5 nm, which was interpreted as a consequence of the ordered oleylamine surface layer. - Highlights: • ZnS nanoparticle growth is investigated by real-time simultaneous SAXS and WAXS measurements. • Nanoparticle growth can be divided into two growth phases. • Higher reaction temperature or higher surplus of sulfur leads to larger nanoparticles. • Post-growth ex situ XRD and TEM measurements confirm results of the in situ study. • Nanoparticles are surrounded by a 2.6 nm thick ordered shell of oleylamine

Osmotic virial coefficients for model protein and colloidal solutions: Importance of ensemble constraints in the analysis of light scattering data

Science.gov (United States)

Siderius, Daniel W.; Krekelberg, William P.; Roberts, Christopher J.; Shen, Vincent K.

2012-05-01

Protein-protein interactions in solution may be quantified by the osmotic second virial coefficient (OSVC), which can be measured by various experimental techniques including light scattering. Analysis of Rayleigh light scattering measurements from such experiments requires identification of a scattering volume and the thermodynamic constraints imposed on that volume, i.e., the statistical mechanical ensemble in which light scattering occurs. Depending on the set of constraints imposed on the scattering volume, one can obtain either an apparent OSVC, A2,app, or the true thermodynamic OSVC, {B_{22}^{osm}}, that is rigorously defined in solution theory [M. A. Blanco, E. Sahin, Y. Li, and C. J. Roberts, J. Chem. Phys. 134, 225103 (2011), 10.1063/1.3596726]. However, it is unclear to what extent A2,app and {B_{22}^{osm}} differ, which may have implications on the physical interpretation of OSVC measurements from light scattering experiments. In this paper, we use the multicomponent hard-sphere model and a well-known equation of state to directly compare A2,app and {B_{22}^{osm}}. Our results from the hard-sphere equation of state indicate that A2,app underestimates {B_{22}^{osm}}, but in a systematic manner that may be explained using fundamental thermodynamic expressions for the two OSVCs. The difference between A2,app and {B_{22}^{osm}} may be quantitatively significant, but may also be obscured in experimental application by statistical uncertainty or non-steric interactions. Consequently, the two OSVCs that arise in the analysis of light scattering measurements do formally differ, but in a manner that may not be detectable in actual application.

Structure and dynamics of nonaqueous electrolyte solutions by small angle neutron scattering, brownian dynamics and primitive model theories

International Nuclear Information System (INIS)

Kunz, W.; Turq, P.

1990-01-01

The study of electrolyte solutions by small angle neutron scattering (static) of quasi-elastic neutron scattering (dynamics) gives new perspectives to the primitive model of electrolytes, for both static and dynamic properties of those systems. Whereas all properties can be interpreted by brownian dynamics, integral equations cannot be used at the present time to get transport coefficients in all cases. As regards the choice of the potentials at the McMillan Mayer level, specific Gurney terms for solvation are not needed for tetraalkylammonium salts. (orig.)

Exact solutions to the Boltzmann equation by mapping the scattering integral into a differential operator

International Nuclear Information System (INIS)

Zabadal, Jorge; Borges, Volnei; Van der Laan, Flavio T.; Santos, Marcio G.

2015-01-01

This work presents a new analytical method for solving the Boltzmann equation. In this formulation, a linear differential operator is applied over the Boltzmann model, in order to produce a partial differential equation in which the scattering term is absent. This auxiliary equation is solved via reduction of order. The exact solution obtained is employed to define a precursor for the buildup factor. (author)

Exact solutions to the Boltzmann equation by mapping the scattering integral into a differential operator

Energy Technology Data Exchange (ETDEWEB)

Zabadal, Jorge; Borges, Volnei; Van der Laan, Flavio T., E-mail: jorge.zabadal@ufrgs.br, E-mail: borges@ufrgs.br, E-mail: ftvdl@ufrgs.br [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS (Brazil). Departamento de Engenharia Mecanica. Grupo de Pesquisas Radiologicas; Ribeiro, Vinicius G., E-mail: vinicius_ribeiro@uniritter.edu.br [Centro Universitario Ritter dos Reis (UNIRITTER), Porto Alegre, RS (Brazil); Santos, Marcio G., E-mail: phd.marcio@gmail.com [Universidade Federal do Rio Grande do Sul (UFRGS), Tramandai, RS (Brazil). Departamento Interdisciplinar do Campus Litoral Norte

2015-07-01

This work presents a new analytical method for solving the Boltzmann equation. In this formulation, a linear differential operator is applied over the Boltzmann model, in order to produce a partial differential equation in which the scattering term is absent. This auxiliary equation is solved via reduction of order. The exact solution obtained is employed to define a precursor for the buildup factor. (author)

Use of the reciprocity theorem for a closed form solution of scattering of the lowest axially symmetric torsional wave mode by a defect in a pipe.

Science.gov (United States)

Lee, Jaesun; Achenbach, Jan D; Cho, Younho

2018-03-01

Guided waves can effectively be used for inspection of large scale structures. Surface corrosion is often found as major defect type in large scale structures such as pipelines. Guided wave interaction with surface corrosion can provide useful information for sizing and classification. In this paper, the elastodynamic reciprocity theorem is used to formulate and solve complicated scattering problems in a simple manner. The approach has already been applied to scattering of Rayleigh and Lamb waves by defects to produce closed form solutions of amplitude of scattered waves. In this paper, the scattering of the lowest axially symmetric torsional mode, which is widely used in commercial applications, is analyzed by the reciprocity theorem. In the present paper, the theorem is used to determine the scattering of the lowest torsional mode by a tapered defect that was earlier considered experimentally and numerically by the finite element method. It is shown that by the presented method it is simple to obtain the ratio of amplitudes of scattered torsional modes for a tapered notch. The results show a good agreement with earlier numerical results. The wave field superposition technique in conjunction with the reciprocity theorem simplifies the solution of the scattering problem to yield a closed form solution which can play a significant role in quantitative signal interpretation. Copyright © 2017 Elsevier B.V. All rights reserved.

Soliton solutions of the mixed discrete modified Korteweg-de Vries hierarchy via the inverse scattering transform

International Nuclear Information System (INIS)

Li Qi; Duan Qiuyuan; Zhang Jianbing

2012-01-01

The mixed discrete modified Korteweg-de Vries (mKdV) hierarchy and the Lax pair are derived. The hierarchy related to the Ablowitz-Ladik spectral problem is reduced to the isospectral discrete mKdV hierarchy and to the non-isospectral discrete mKdV hierarchy. N-soliton solutions of the hierarchies are obtained through inverse scattering transform.

Folding Topology of a Short Coiled-Coil Peptide Structure Templated by an Oligonucleotide Triplex

DEFF Research Database (Denmark)

Lou, Chenguang; Christensen, Niels Johan; Martos Maldonado, Manuel Cristo

2017-01-01

by oligonucleotide duplex and triplex formation. POC synthesis was achieved by copper-free alkyne-azide cycloaddition between three oligonucleotides and a 23-mer peptide, which by itself exhibited multiple oligomeric states in solution. The oligonucleotide domain was designed to furnish a stable parallel triplex......, small-angle X-ray scattering (SAXS), and molecular modeling. Stabilizing cooperativity was observed between the trimeric peptide and the oligonucleotide triplex domains, and the overall molecular size (ca. 12nm) in solution was revealed to be independent of concentration. The topological folding...

On the microstructure of organic solutions of mono-carboxylic acids: Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Eremin, Roman A., E-mail: era@jinr.ru [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation); Kholmurodov, Kholmirzo T. [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation); International University “Dubna”, Dubna 141980 (Russian Federation); Petrenko, Viktor I. [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv 03022 (Ukraine); Rosta, László [Wigner Research Centre for Physics, Hungarian Academy of Sciences, Budapest H-1525 (Hungary); Grigoryeva, Natalia A. [Faculty of Physics, Saint-Petersburg State University, 198504 Saint-Petersburg (Russian Federation); Avdeev, Mikhail V. [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation)

2015-11-05

Highlights: • The model of the scattering particle for a reliable SANS analysis is proposed. • The structural parameters of saturated mono-carboxylic acids in solutions are obtained. • The differences in nematic transitions correlate to solvation peculiarities. - Abstract: The data of infrared spectroscopy (IR), molecular dynamics (MD) simulations and small-angle neutron scattering (SANS) have been combined to conclude about the nanoscale structural organization of organic non-polar solutions of saturated mono-carboxylic acids with different alkyl chain lengths for diluted solutions of saturated myristic (C14) and stearic (C18) acids in benzene and decalin. In particular, the degree of dimerization was found from the IR spectra. The structural anisotropy of the acids and their dimers was used in the treatment of the data of MD simulations to describe the solute–solvent interface in a cylindrical approximation and show its rather strong influence on SANS. The corresponding scattering length density profiles were used to fit the experimental SANS data comprising the information about the acid molecule isomerization. The SANS data from concentrated solutions showed a partial self-assembling of the acids within the nematic transition is different for two solvents due to lyophobic peculiarities.

Compact structure of ribosomal protein S4 in solution as revealed by small-angle X-ray scattering

International Nuclear Information System (INIS)

Serdyuk, I.N.; Sarkisyan, M.A.; Gogia, Z.V.

1981-01-01

The authors report the results of a small-angle X-ray scattering study of ribosomal protein preparations obtained by neutron scattering method. The theoretical resolution of the diffractometer (Kratky camera, the entrance slit 80 μm, the receiving slit 190 μm, the sample-detector distance 20.4 cm) was the same as the resolution of X-ray diffractometers, on which high rsub(g) values for ribosomal proteins were obtained. They used protein S4 adjusted to 20 mg/ml without any essential loss of solubility. The scattering indicatrix obtained in a wide range of angles has demonstrated that the X-ray rsub(g) obtained here coincides with the earlier obtained neutron rsub(g) and the outer part of the scattering curve is similar to that of slightly elongated compact bodies. They conclude that all discrepancies between their data on the study of ribosomal protein structure in solution and other data are not connected with the characteristics of the instruments used but only with the quality of the protein preparations. (Auth.)

A Combined SAXS/SANS Study for the in Situ Characterization of Ligand Shells on Small Nanoparticles: The Case of ZnO.

Science.gov (United States)

Schindler, T; Schmiele, M; Schmutzler, T; Kassar, T; Segets, D; Peukert, W; Radulescu, A; Kriele, A; Gilles, R; Unruh, T

2015-09-22

ZnO nanoparticles (NPs) have great potential for their use in, e.g., thin film solar cells due to their electro-optical properties adjustable on the nanoscale. Therefore, the production of well-defined NPs is of major interest. For a targeted production process, the knowledge of the stabilization layer of the NPs during and after their formation is of particular importance. For the study of the stabilizer layer of ZnO NPs prepared in a wet chemical synthesis from zinc acetate, only ex situ studies have been performed so far. An acetate layer bound to the surface of the dried NPs was found; however, an in situ study which addresses the stabilizing layer surrounding the NPs in a native dispersion was missing. By the combination of small angle scattering with neutrons and X-rays (SANS and SAXS) for the same sample, we are now able to observe the acetate shell in situ for the first time. In addition, the changes of this shell could be followed during the ripening process for different temperatures. With increasing size of the ZnO core (d(core)) the surrounding shell (d(shell)) becomes larger, and the acetate concentration within the shell is reduced. For all samples, the shell thickness was found to be larger than the maximum extension of an acetate molecule with acetate concentrations within the shell below 50 vol %. Thus, there is not a monolayer of acetate molecules that covers the NPs but rather a swollen shell of acetate ions. This shell is assumed to hinder the growth of the NPs to larger macrostructures. In addition, we found that the partition coefficient μ between acetate in the shell surrounding the NPs and the total amount of acetate in the solution is about 10% which is in good agreement with ex situ data determined by thermogravimetric analysis.

Batse/Sax and Batse/RXTE-ASM Joint Spectral Studies of GRBs

Science.gov (United States)

Paciesas, William S.

2002-01-01

We proposed to make joint spectral analysis of gamma-ray bursts (GRBs) in the BATSE data base that are located within the fields of view of either the BeppoSAX wide field cameras (WFCs) or the RXTE all-sky monitor (ASM). The very broad-band coverage obtained in this way would facilitate various studies of GRB spectra that are difficult to perform with BATSE data alone. Unfortunately, the termination of the CGRO mission in June 2000 was not anticipated at the time of the proposal, and the sample of common events turned out to be smaller than we would have liked.

A FDTD solution of scattering of laser beam with orbital angular momentum by dielectric particles: Far-field characteristics

International Nuclear Information System (INIS)

Sun, Wenbo; Hu, Yongxiang; Weimer, Carl; Ayers, Kirk; Baize, Rosemary R.; Lee, Tsengdar

2017-01-01

particles is studied. • The 3D CPML FDTD technique is applied in the solution of OAM laser beam scattering. • Forward-scattering peak disappears when laser beam has orbital angular momentum. • This feature of OAM beam scattering may result in an accurate profiling of particle layers.

Small angle neutron scattering study of the gemini nonionic surfactant in heavy water solutions

International Nuclear Information System (INIS)

Rajewska, A

2012-01-01

The nonionic gemini surfactant α α'-[2,4,7,9-tetramethyl-5-decyne-4,7diyl]bis[ω hydroxyl-polyoxyethylene] (S-10) was investigated in heavy water solutions only for concentrations: 2.3%, 2.5%,3%, 3.4%, 4% and 5% at temperature 25 C with small angle neutron scattering (SANS) method. All of surfactants solutions were prepared using D 2 O (99.9% deuterated, Prikladnaia Chimia, St. Petersburg, Russia) as a solvent. The nonionic gemini surfactant S-10 was obtained from Air Products and Chemicals, Inc., and used without further purification. All SANS measurements were performed on V-4 SANS spectrometer at BENSC, Berlin (Germany). Neutrons were used in wavelength range of 0.02 - 4 nm - 1. For the measurements quartz cells of were used during experiment. Up to 14 such cells were placed in a holder. Results from experiment was calculated and evaluated with PCG 2.0 program from Graz University (Austria). In the investigated solutions two axis ellipsoidal micelles was observed.

The Staphylococcus aureus extracellular adherence protein (Eap) adopts an elongated but structured conformation in solution.

Science.gov (United States)

Hammel, Michal; Nemecek, Daniel; Keightley, J Andrew; Thomas, George J; Geisbrecht, Brian V

2007-12-01

The extracellular adherence protein (Eap) of Staphylococcus aureus participates in a wide range of protein-protein interactions that facilitate the initiation and dissemination of Staphylococcal disease. In this report, we describe the use of a multidisciplinary approach to characterize the solution structure of full-length Eap. In contrast to previous reports suggesting that a six-domain isoform of Eap undergoes multimerization, sedimentation equilibrium analytical ultracentrifugation data revealed that a four-domain isoform of Eap is a monomer in solution. In vitro proteolysis and solution small angle X-ray scattering studies both indicate that Eap adopts an extended conformation in solution, where the linkers connecting sequential EAP modules are solvent exposed. Construction of a low-resolution model of full-length Eap using a combination of ab initio deconvolution of the SAXS data and rigid body modeling of the EAP domain crystal structure suggests that full-length Eap may present several unique concave surfaces capable of participating in ligand binding. These results also raise the possibility that such surfaces may be held together by additional interactions between adjacent EAP modules. This hypothesis is supported by a comparative Raman spectroscopic analysis of full-length Eap and a stoichiometric solution of the individual EAP modules, which indicates the presence of additional secondary structure and a greater extent of hydrogen/deuterium exchange protection in full-length Eap. Our results provide the first insight into the solution structure of full-length Eap and an experimental basis for interpreting the EAP domain crystal structures within the context of the full-length molecule. They also lay a foundation for future studies into the structural and molecular bases of Eap-mediated protein-protein interactions with its many ligands.

Structural analysis of protein complexes with sodium alkyl sulfates by small-angle scattering and polyacrylamide gel electrophoresis.

Science.gov (United States)

Ospinal-Jiménez, Mónica; Pozzo, Danilo C

2011-02-01

Small-angle X-ray (SAXS) and neutron (SANS) scattering is used to probe the structure of protein-surfactant complexes in solution and to correlate this information with their performance in gel electrophoresis. Proteins with sizes between 6.5 to 116 kDa are denatured with sodium alkyl sulfates (SC(x)S) of variable tail lengths. Several combinations of proteins and surfactants are analyzed to measure micelle radii, the distance between micelles, the extension of the complex, the radius of gyration, and the electrophoretic mobility. The structural characterization shows that most protein-surfactant complexes can be accurately described as pearl-necklace structures with spherical micelles. However, protein complexes with short surfactants (SC(8)S) bind with micelles that deviate significantly from spherical shape. Sodium decyl (SC(10)S) and dodecyl (SC(12)S, more commonly abbreviated as SDS) sulfates result in the best protein separations in standard gel electrophoresis. Particularly, SC(10)S shows higher resolutions for complexes of low molecular weight. The systematic characterization of alkyl sulfate surfactants demonstrates that changes in the chain architecture can significantly affect electrophoretic migration so that protein-surfactant structures could be optimized for high resolution protein separations.

Experimental set-up for time resolved small angle X-ray scattering studies of nanoparticles formation using a free-jet micromixer

Energy Technology Data Exchange (ETDEWEB)

Marmiroli, Benedetta [Institute for Biophysics and Nanosystem Research, Austrian Academy of Science, Schmiedlstrasse 6, Graz (Austria); Grenci, Gianluca [TASC INFM/CNR, SS 14 km 163.5, Basovizza, TS (Italy); Cacho-Nerin, Fernando; Sartori, Barbara; Laggner, Peter [Institute for Biophysics and Nanosystem Research, Austrian Academy of Science, Schmiedlstrasse 6, Graz (Austria); Businaro, Luca [TASC INFM/CNR, SS 14 km 163.5, Basovizza, TS (Italy); Amenitsch, Heinz, E-mail: heinz.amenitsch@elettra.trieste.i [Institute for Biophysics and Nanosystem Research, Austrian Academy of Science, Schmiedlstrasse 6, Graz (Austria)

2010-02-15

Recently, we have designed, fabricated and tested a free-jet micromixer for time resolved small angle X-ray scattering (SAXS) studies of nanoparticles formation in the <100 mus time range. The microjet has a diameter of 25 mum and a time of first accessible measurement of 75 mus has been obtained. This result can still be improved. In this communication, we present a method to estimate whether a given chemical or biological reaction can be investigated with the micromixer, and to optimize the beam size for the measurement at the chosen SAXS beamline. Moreover, we describe a system based on stereoscopic imaging which allows the alignment of the jet with the X-ray beam with a precision of 20 mum. The proposed experimental procedures have been successfully employed to observe the formation of calcium carbonate (CaCO{sub 3}) nanoparticles from the reaction of sodium carbonate (Na{sub 2}CO{sub 3}) and calcium chloride (CaCl{sub 2}). The induction time has been estimated in the order of 200 mus and the determined radius of the particles is about 14 nm.

Critical phenomena and polymer coil-to-globule transition

International Nuclear Information System (INIS)

Chu, B.; Xu Renliang; Wang Zhulun; Zuo Ju

1988-01-01

Small-angle scattering techniques including laser light scattering (LLS), small-angle X-ray scattering (SAXS) and small-angle neutron scattering (SANS) have been useful tools to measure the static and dynamic properties (in terms of critical fluctuations) of fluids, fluid mixtures, polymer and micellar solutions, polymer blends and metallic alloys. A brief review is given of recent results in critical-phenomena experiments using small-angle scattering techniques. Topics of current interest are pointed out, and a guide to the vast literature on critical opalescence is provided. Coil-to-globule transition in polymer solutions has been a classic experimental challenge over the past decade. In order to succeed in reaching the collapsed regime, it becomes important to realize that single coil contraction of a linear polymer molecule in solution takes place in the neighborhood of phase separations. By using the recent development of a small-angle light-scattering spectrometer and by taking advantage of a successful polymer fractionation experiment, the transition behavior of linear polystyrene in cyclohexane from the Θ state to the collapsed regime can be characterized based on both the radius of gyration and the hydrodynamic radius. (orig.)

Synchrotron X-ray scattering characterization of the molecular structures of star polystyrenes with varying numbers of arms.

Science.gov (United States)

Jin, Sangwoo; Higashihara, Tomoya; Jin, Kyeong Sik; Yoon, Jinhwan; Rho, Yecheol; Ahn, Byungcheol; Kim, Jehan; Hirao, Akira; Ree, Moonhor

2010-05-20

We have synthesized well-defined multiarmed star polystyrenes, with 6, 9, 17, 33, and 57 arms, and studied their molecular shapes and structural characteristics in a good solvent (tetrahydrofuran at 25 degrees C) and in a theta (Theta) solvent (cyclohexane at 35 degrees C) by small-angle X-ray scattering (SAXS) using a synchrotron radiation source. Analysis of the SAXS data provided a detailed characterization of the molecular shapes, including the contributions of the blob morphology of the arms, the radius of gyration, the paired distance distribution, the radial electron density distribution, and the Zimm-Stockmayer and Roovers g-factor, for the multiarmed star polystyrenes. In particular, the molecular shapes of the star polystyrenes were found to change from a fuzzy ellipsoid, for the 6-armed polystyrene, to a fuzzy sphere, for the 57-armed polystyrene, with an increasing number of arms. The ellipsoidal character of the star polystyrenes with fewer arms may originate from the extended anisotropically branched architecture at the center of the molecule. The arms of the star polystyrenes were found to be more extended than those of the linear polystyrenes. Furthermore, the degree of chain extension in the arms increased with the number of arms.

Numerical solution of the multichannel scattering problem

International Nuclear Information System (INIS)

Korobov, V.I.

1992-01-01

A numerical algorithm for solving the multichannel elastic and inelastic scattering problem is proposed. The starting point is the system of radial Schroedinger equations with linear boundary conditions imposed at some point R=R m placed somewhere in asymptotic region. It is discussed how the obtained linear equation can be splitted into a zero-order operator and its pertturbative part. It is shown that Lentini - Pereyra variable order finite-difference method appears to be very suitable for solving that kind of problems. The derived procedure is applied to dμ+t→tμ+d inelastic scattering in the framework of the adiabatic multichannel approach. 19 refs.; 1 fig.; 1 tab

Soft excess and orbital evolution studies of X-ray pulsars with BeppoSAX

International Nuclear Information System (INIS)

Paul, B.; Naik, S.; Bhatt, N.

2004-01-01

We present here a spectral study of two accreting binary X-ray pulsars LMC X-4 and SMC X-1 made with the BeppoSAX observatory. The energy spectrum of both the pulsars in 0.1-10.0 keV band can be described by a model consisting of a hard power-law component, a soft excess and an iron emission line at 6.4 keV. In addition, the power-law component of SMC X-1 also has an exponential cutoff at ∼ 6 keV. Pulse-phase resolved spectroscopy confirms a pulsating nature of the soft spectral component in both the pulsars, with a certain phase offset compared to the hard power-law component. A dissimilar pulse profile of the two spectral components and a phase difference between the pulsating soft and hard spectral components are evidence for their different origins. In another study of an accreting binary X-ray pulsar Her X-1, we have made accurate measurements of new mid-eclipse times from pulse arrival time delays using observations made with the BeppoSAX and RXTE observatories. The new measurements, combined with the earlier reported mid-eclipse times are used to investigate orbital evolution of the binary. The most recent observation indicates deviation from a quadratic trend coincident with an anomalous low X-ray state, observed for the second time in this pulsar

Quantum scattering from classical field theory

International Nuclear Information System (INIS)

Gould, T.M.; Poppitz, E.R.

1995-01-01

We show that scattering amplitudes between initial wave packet states and certain coherent final states can be computed in a systematic weak coupling expansion about classical solutions satisfying initial-value conditions. The initial-value conditions are such as to make the solution of the classical field equations amenable to numerical methods. We propose a practical procedure for computing classical solutions which contribute to high energy two-particle scattering amplitudes. We consider in this regard the implications of a recent numerical simulation in classical SU(2) Yang-Mills theory for multiparticle scattering in quantum gauge theories and speculate on its generalization to electroweak theory. We also generalize our results to the case of complex trajectories and discuss the prospects for finding a solution to the resulting complex boundary value problem, which would allow the application of our method to any wave packet to coherent state transition. Finally, we discuss the relevance of these results to the issues of baryon number violation and multiparticle scattering at high energies. ((orig.))

Fluid adsorption in ordered mesoporous solids determined by in situ small-angle X-ray scattering.

Science.gov (United States)

Findenegg, Gerhard H; Jähnert, Susanne; Müter, Dirk; Prass, Johannes; Paris, Oskar

2010-07-14

The adsorption of two organic fluids (n-pentane and perfluoropentane) in a periodic mesoporous silica material (SBA-15) is investigated by in situ small-angle X-ray scattering (SAXS) using synchrotron radiation. Structural changes are monitored as the ordered and disordered pores in the silica matrix are gradually filled with the fluids. The experiments yield integrated peak intensities from up to ten Bragg reflections from the 2D hexagonal pore lattice, and additionally diffuse scattering contributions arising from disordered (mostly intrawall) porosity. The analysis of the scattering data is based on a separation of these two contributions. Bragg scattering is described by adopting a form factor model for ordered pores of cylindrical symmetry which accounts for the filling of the microporous corona, the formation of a fluid film at the pore walls, and condensation of the fluid in the core. The filling fraction of the disordered intrawall pores is extracted from the diffuse scattering intensity and its dependence on the fluid pressure is analyzed on the basis of a three-phase model. The data analysis introduced here provides an important generalisation of a formalism presented recently (J. Phys. Chem. C, 2009, 13, 15201), which was applicable to contrast-matching fluids only. In this way, the adsorption behaviour of fluids into ordered and disordered pores in periodic mesoporous materials can be analyzed quantitatively irrespective of the fluid density.

Closed-form solution for the Wigner phase-space distribution function for diffuse reflection and small-angle scattering in a random medium.

Science.gov (United States)

Yura, H T; Thrane, L; Andersen, P E

2000-12-01

Within the paraxial approximation, a closed-form solution for the Wigner phase-space distribution function is derived for diffuse reflection and small-angle scattering in a random medium. This solution is based on the extended Huygens-Fresnel principle for the optical field, which is widely used in studies of wave propagation through random media. The results are general in that they apply to both an arbitrary small-angle volume scattering function, and arbitrary (real) ABCD optical systems. Furthermore, they are valid in both the single- and multiple-scattering regimes. Some general features of the Wigner phase-space distribution function are discussed, and analytic results are obtained for various types of scattering functions in the asymptotic limit s > 1, where s is the optical depth. In particular, explicit results are presented for optical coherence tomography (OCT) systems. On this basis, a novel way of creating OCT images based on measurements of the momentum width of the Wigner phase-space distribution is suggested, and the advantage over conventional OCT images is discussed. Because all previous published studies regarding the Wigner function are carried out in the transmission geometry, it is important to note that the extended Huygens-Fresnel principle and the ABCD matrix formalism may be used successfully to describe this geometry (within the paraxial approximation). Therefore for completeness we present in an appendix the general closed-form solution for the Wigner phase-space distribution function in ABCD paraxial optical systems for direct propagation through random media, and in a second appendix absorption effects are included.

Scattering of lower-hybrid waves by drift-wave density fluctuations: solutions of the radiative transfer equation

International Nuclear Information System (INIS)

Andrews, P.L.; Perkins, F.W.

1983-01-01

The investigation of the scattering of lower-hybrid waves by density fluctuations arising from drift waves in tokamaks is distinguished by the presence in the wave equation of a large, random, derivative-coupling term. The propagation of the lower-hybrid waves is well represented by a radiative transfer equation when the scale size of the density fluctuations is small compared to the overall plasma size. The radiative transfer equation is solved in two limits: first, the forward scattering limit, where the scale size of density fluctuations is large compared to the lower-hybrid perpendicular wavelength, and second, the large-angle scattering limit, where this inequality is reversed. The most important features of these solutions are well represented by analytical formulas derived by simple arguments. Based on conventional estimates for density fluctuations arising from drift waves and a parabolic density profile, the optical depth tau for scattering through a significant angle, is given by tauroughly-equal(2/N 2 /sub parallel/) (#betta#/sub p/i0/#betta#) 2 (m/sub e/c 2 /2T/sub i/)/sup 1/2/ [c/α(Ω/sub i/Ω/sub e/)/sup 1/2/ ], where #betta#/sub p/i0 is the central ion plasma frequency and T/sub i/ denotes the ion temperature near the edge of the plasma. Most of the scattering occurs near the surface. The transmission through the scattering region scales as tau - 1 and the emerging intensity has an angular spectrum proportional to cos theta, where sin theta = k/sub perpendicular/xB/sub p//(k/sub perpendicular/B/sub p/), and B/sub p/ is the poloidal field

Using acoustic levitation in synchrotron based laser pump hard x-ray probe experiments

Science.gov (United States)

Hu, Bin; Lerch, Jason; Suthar, Kamlesh; Dichiara, Anthony

Acoustic levitation provides a platform to trap and hold a small amount of material by using standing pressure waves without a container. The technique has a potential to be used for laser pump x-ray probe experiments; x-ray scattering and laser distortion from the container can be avoided, sample consumption can be minimized, and unwanted chemistry that may occur at the container interface can be avoided. The method has been used at synchrotron sources for studying protein and pharmaceutical solutions using x-ray diffraction (XRD) and small angle x-ray scattering (SAXS). However, pump-probe experiments require homogeneously excited samples, smaller than the absorption depth of the material that must be held stably at the intersection of both the laser and x-ray beams. We discuss 1) the role of oscillations in acoustic levitation and the optimal acoustic trapping conditions for x-ray/laser experiments, 2) opportunities to automate acoustic levitation for fast sample loading and manipulation, and 3) our experimental results using SAXS to monitor laser induced thermal expansion in gold nanoparticles solution. We also performed Finite Element Analysis to optimize the trapping performance and stability of droplets ranging from 0.4 mm to 2 mm. Our early x-ray/laser demonstrated the potential of the technique for time-resolved X-ray science.

High-resolution crystal structure reveals a HEPN domain at the C-terminal region of S. cerevisiae RNA endonuclease Swt1

International Nuclear Information System (INIS)

Peng, Shuxia; Zhou, Ke; Wang, Wenjia; Gao, Zengqiang; Dong, Yuhui; Liu, Quansheng

2014-01-01

Highlights: • Crystal structure of the C-terminal (CT) domain of Swt1 was determined at 2.3 Å. • Structure of the CT domain was identified as HEPN domain superfamily member. • Low-resolution envelope of Swt1 full-length in solution was analyzed by SAXS. • The middle and CT domains gave good fit to SAXS structural model. - Abstract: Swt1 is an RNA endonuclease that plays an important role in quality control of nuclear messenger ribonucleoprotein particles (mRNPs) in eukaryotes; however, its structural details remain to be elucidated. Here, we report the crystal structure of the C-terminal (CT) domain of Swt1 from Saccharomyces cerevisiae, which shares common characteristics of higher eukaryotes and prokaryotes nucleotide binding (HEPN) domain superfamily. To study in detail the full-length protein structure, we analyzed the low-resolution architecture of Swt1 in solution using small angle X-ray scattering (SAXS) method. Both the CT domain and middle domain exhibited a good fit upon superimposing onto the molecular envelope of Swt1. Our study provides the necessary structural information for detailed analysis of the functional role of Swt1, and its importance in the process of nuclear mRNP surveillance

Quenched polyelectrolytes with hydrophobicity independent from chemical charge fraction: A SANS and SAXS study

Directory of Open Access Journals (Sweden)

Souha Ben Mahmoud

2017-11-01

Full Text Available We investigate by SANS and SAXS the structure of semidilute aqueous hydrophobic quenched polyelectrolyte solutions, in which we can vary independently the hydrophobicity and the chemical/electrostatic charge fraction (above the Manning condensation threshold 36%. Such a de-correlation is the original point of the work, reached using statistical tri-copolymers poly(acrylamide-co-styrene-co-2-acrylamido-2-methylpropane-sodium sulfonate, poly(AMx-co-STy-co-AMPSz. The hydrophobicity is brought by ST, the chemical electrostatic charge by AMPS and solubility without charge by AM. We consider that although these copolymers have chemical structure different from partially sulfonated polystyrene sulfonate, PS-co-SSNa, made of two monomers, one charged, one hydrophobic, they have however vicinal behavior. The variation of chemical charge, has no strong consequence on the structure properties which is in agreement with the fact that it is always larger than the Manning threshold. The dependence of q∗ with AM content shows that AM reduces hydrophobicity. The similarity with PS-co-SSNa, for which pearl necklace-like conformations were directly measured by SANS (form factor using ZAC method, suggests that pearl necklace conformations are also adopted by these tri-copolymers and that this behavior could be so generalized to a much larger range of synthetic hydrophobic polyelectrolytes using simple copolymerization.

The Structure of Urease Activation Complexes Examined by Flexibility Analysis, Mutagenesis, and Small-angle X-ray Scattering Approaches

International Nuclear Information System (INIS)

Quiroz, Soledad; Sukuru, Sai Chetan K.; Hausinger, Robert P.; Kuhn, Leslie A.; Heller, William T

2008-01-01

Conformational changes of Klebsiella aerogenes urease apoprotein (UreABC) 3 induced upon binding of the UreD and UreF accessory proteins were examined by a combination of flexibility analysis, mutagenesis, and small-angle X-ray scattering (SAXS). ProFlex analysis of urease provided evidence that the major domain of UreB can move in a hinge-like motion to account for prior chemical cross-linking results. Rigidification of the UreB hinge region, accomplished through a G11P mutation, reduced the extent of urease activation, in part by decreasing the nickel content of the mutant enzyme, and by sequestering a portion of the urease apoprotein in a novel activation complex that includes all of the accessory proteins. SAXS analyses of urease, (UreABC-UreD) 3 , and (UreABC-UreDF) 3 confirm that UreD and UreF bind near UreB at the periphery of the (UreAC) 3 structure. This study supports an activation model in which a domain-shifted UreB conformation in (UreABC-UreDF) 3 allows CO 2 and nickel ions to gain access to the nascent active site

Assessment of Escherichia coli selenophosphate synthetase oligomeric states by analytical ultracentrifugation and small angle X-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Silva, I.R.; Faim, F.M.; Oliveira Neto, M.; Thiemann, O.H. [Universidade de Sao Paulo (USP-SC), Sao Carlos, SP (Brazil); Borges, J.C. [Universidade de Sao Paulo (IQSC/USP), Sao Carlos, SP (Brazil). Inst. de Quimica

2012-07-01

Full text: Selenium is an essential micronutrient for many organisms and is present in selenium-containing proteins as selenocysteine (Sec) and RNAs as selenouridine. Specific selenium incorporation into selenoproteins and RNAs requires the generation of a biologically active selenium donor compound, selenophosphate, which is produced from the activation of selenide with adenosine 5-triphosphate (ATP) in a reaction catalyzed by Selenophosphate Synthetase (SELD). Therefore, SELD is a key enzyme of the selenium pathway in the cell. The Escherichia coli SELD open reading frame was cloned into pET28a (Novagen) expression vector and the recombinant protein was over expressed in Escherichia coli BL21(DE3) strain. In order to purify the protein, we used metal-chelate affinity chromatography followed by a gel filtration step. Analytical Ultracentrifugation (AUC) and Small Angle X-ray Scattering (SAXS) were employed to study the oligomeric states of the soluble protein. The results of AUC revealed dimer-tetramer and tetramer-octamer equilibrium at low concentrations of protein, with dissociation constants of 70 2 and 560 40 M, respectively. Moreover, the SAXS results pointed the oligomeric state of the protein at higher concentrations as predominantly dimeric and the p(r) and the SAXS envelope revealed the SELD as elongated. We also performed initial crystallization trials with protein samples at 7 mg/ml in 96-well sitting-drop crystallization plates at room temperature using a crystallization robot. Needle crystals appeared after some days. X-ray diffraction for these crystals were tested in the MX2 beamline at the Brazilian Synchrotron Laboratory (LNLS Campinas). We are now working to improve these crystals in order to obtain suitable crystals for structure determination. (author)

Integration rules for scattering equations

International Nuclear Information System (INIS)

Baadsgaard, Christian; Bjerrum-Bohr, N.E.J.; Bourjaily, Jacob L.; Damgaard, Poul H.

2015-01-01

As described by Cachazo, He and Yuan, scattering amplitudes in many quantum field theories can be represented as integrals that are fully localized on solutions to the so-called scattering equations. Because the number of solutions to the scattering equations grows quite rapidly, the contour of integration involves contributions from many isolated components. In this paper, we provide a simple, combinatorial rule that immediately provides the result of integration against the scattering equation constraints for any Möbius-invariant integrand involving only simple poles. These rules have a simple diagrammatic interpretation that makes the evaluation of any such integrand immediate. Finally, we explain how these rules are related to the computation of amplitudes in the field theory limit of string theory.

Structural characterization of the phospholipid stabilizer layer at the solid-liquid interface of dispersed triglyceride nanocrystals with small-angle x-ray and neutron scattering

Science.gov (United States)

Schmiele, Martin; Schindler, Torben; Unruh, Tobias; Busch, Sebastian; Morhenn, Humphrey; Westermann, Martin; Steiniger, Frank; Radulescu, Aurel; Lindner, Peter; Schweins, Ralf; Boesecke, Peter

2013-06-01

Dispersions of crystalline nanoparticles with at least one sufficiently large unit cell dimension can give rise to Bragg reflections in the small-angle scattering range. If the nanocrystals possess only a small number of unit cells along these particular crystallographic directions, the corresponding Bragg reflections will be broadened. In a previous study of phospholipid stabilized dispersions of β-tripalmitin platelets [Unruh, J. Appl. Crystallogr.JACGAR0021-889810.1107/S0021889807044378 40, 1008 (2007)], the x-ray powder pattern simulation analysis (XPPSA) was developed. The XPPSA method facilitates the interpretation of the rather complicated small-angle x-ray scattering (SAXS) curves of such dispersions of nanocrystals. The XPPSA method yields the distribution function of the platelet thicknesses and facilitates a structural characterization of the phospholipid stabilizer layer at the solid-liquid interface between the nanocrystals and the dispersion medium from the shape of the broadened 001 Bragg reflection. In this contribution an improved and extended version of the XPPSA method is presented. The SAXS and small-angle neutron scattering patterns of dilute phospholipid stabilized tripalmitin dispersions can be reproduced on the basis of a consistent simulation model for the particles and their phospholipid stabilizer layer on an absolute scale. The results indicate a surprisingly flat arrangement of the phospholipid molecules in the stabilizer layer with a total thickness of only 12 Å. The stabilizer layer can be modeled by an inner shell for the fatty acid chains and an outer shell including the head groups and additional water. The experiments support a dense packing of the phospholipid molecules on the nanocrystal surfaces rather than isolated phospholipid domains.

A combined finite element-boundary integral formulation for solution of two-dimensional scattering problems via CGFFT. [Conjugate Gradient Fast Fourier Transformation

Science.gov (United States)

Collins, Jeffery D.; Volakis, John L.; Jin, Jian-Ming

1990-01-01

A new technique is presented for computing the scattering by 2-D structures of arbitrary composition. The proposed solution approach combines the usual finite element method with the boundary-integral equation to formulate a discrete system. This is subsequently solved via the conjugate gradient (CG) algorithm. A particular characteristic of the method is the use of rectangular boundaries to enclose the scatterer. Several of the resulting boundary integrals are therefore convolutions and may be evaluated via the fast Fourier transform (FFT) in the implementation of the CG algorithm. The solution approach offers the principal advantage of having O(N) memory demand and employs a 1-D FFT versus a 2-D FFT as required with a traditional implementation of the CGFFT algorithm. The speed of the proposed solution method is compared with that of the traditional CGFFT algorithm, and results for rectangular bodies are given and shown to be in excellent agreement with the moment method.

Static and dynamic light scattering studies on dilute polyrotaxane solutions

International Nuclear Information System (INIS)

Kume, Tetsuya; Sakai, Yasuhiro; Mayumi, Koichi; Kidowaki, Masatoshi; Yokoyama, Hideaki; Ito, Kohzo; Araki, Jun

2009-01-01

Static and dynamic light scattering measurements were performed for dilute polyrotaxane solutions in different types of solvent systems, i.e. dimethylacetamide (DMAc) or dimethylformamide (DMF) containing 1-6 wt% lithium chloride (LiCl), 1 M aqueous sodium hydroxide (NaOH) and dimethylsulfoxide (DMSO). No aggregation of the polyrotaxane in DMF/LiCl was confirmed in the present study. Radius of gyration of the dissolved polyrotaxane was largest in NaOHaq., followed by values in amide solvents/LiCl and that in DMSO, and was probably dominated not by Coulombic repulsion but by the mutual affinity between solvent and polyrotaxane. Ratio of radius of gyration to hydrodynamic radius suggested the flexible random-coiled conformation in DMSO and relatively more extended, semi-flexible ones in amide solvents/LiCl and NaOHaq. The obtained values of second virial coefficient and weight average molecular weight seemed to be affected by a potential change in differential refractive index increments, caused by selective macrocationization or ionization.

Static and dynamic light scattering studies on dilute polyrotaxane solutions

Science.gov (United States)

Kume, Tetsuya; Araki, Jun; Sakai, Yasuhiro; Mayumi, Koichi; Kidowaki, Masatoshi; Yokoyama, Hideaki; Ito, Kohzo

2009-08-01

Static and dynamic light scattering measurements were performed for dilute polyrotaxane solutions in different types of solvent systems, i.e. dimethylacetamide (DMAc) or dimethylformamide (DMF) containing 1-6 wt% lithium chloride (LiCl), 1 M aqueous sodium hydroxide (NaOH) and dimethylsulfoxide (DMSO). No aggregation of the polyrotaxane in DMF/LiCl was confirmed in the present study. Radius of gyration of the dissolved polyrotaxane was largest in NaOHaq., followed by values in amide solvents/LiCl and that in DMSO, and was probably dominated not by Coulombic repulsion but by the mutual affinity between solvent and polyrotaxane. Ratio of radius of gyration to hydrodynamic radius suggested the flexible random-coiled conformation in DMSO and relatively more extended, semi-flexible ones in amide solvents/LiCl and NaOHaq. The obtained values of second virial coefficient and weight average molecular weight seemed to be affected by a potential change in differential refractive index increments, caused by selective macrocationization or ionization.

Solution of equation for imaginary part of forward scattering amplitude for theories with lambdaphisup(n) interaction

International Nuclear Information System (INIS)

Arbuzov, B.A.; D'yakonov, V.Yu.; Rochev, V.E.

1975-01-01

Solution of equations for imaginary part of forward scattering amplitude in ladder approximation for theories with lambdaphisup(n),n(>=)4 interaction have been obtained. Two types of diagrams have been considered for lambdaphisup(n) renormalizable theory. It is shown, that the leading singularity is the branch point, which gives the power asymptotics with accuracy up to logarithms. The unrenormalizable theory with n(>=)5 lead to exponentially rising asymptotics

Structure development during isothermal crystallisation of high-density polyethylene: Synchrotron small-angle X-ray scattering study

International Nuclear Information System (INIS)

Ślusarczyk, Czesław

2013-01-01

Isothermal melt crystallisation in high-density polyethylene (HDPE) was studied using the time-resolved SAXS method with synchrotron radiation over a wide range of crystallisation temperatures. The SAXS profile was analysed by an interface distribution function, g 1 (r), which is a superposition of three contributions associated with the size distributions of crystalline (L C ) and amorphous (L A ) layers and a distribution of long period (LP). The morphological parameters extracted from the g 1 (r) functions show that the lamellar thickness increases with time, obeying a logarithmic time dependence. The time evolution of L C observed for the sample crystallised at 122 °C leads to the conclusion that crystallisation proceeds according to the mechanism of thickening growth. For samples crystallised at lower temperatures (116 °C and 118 °C), the lamellar thickening mechanism has been observed. The rate of lamellar thickening in these cases is much lower than that at 122 °C. At 40 °C, thickening of the crystalline layer does not occur. The interface distribution functions were deconvoluted, and the relative standard deviation σ C /L C obtained in this way is an additional parameter that is varied during crystallisation and can be used for analysis of this process. Time-dependent changes in the σ C /L C at large supercooling (T C =40 °C) indicates that L C presents a broad distribution in which the relative standard deviation increases with time. At lower supercooling (T C =122 °C), L C shows a much sharper distribution. In this case, the relative standard deviation decreases with time. - Highlights: • Isothermal melt crystallisation of high-density polyethylene (HDPE) was studied by time-resolved synchrotron small-angle X-ray scattering (SAXS) over a wide-range of supercoolings. • The SAXS profile was analysed by an interface distribution, g 1 (r), function. • At large supercooling (40 °C) the thickening of the crystalline layer does not occur. At

Performance and scientific results of the BeppoSAX Gamma-Ray Burst Monitor

International Nuclear Information System (INIS)

Feroci, M.; Costa, E.; Cinti, M. N.; Frontera, F.; Dal Fiume, D.; Nicastro, L.; Orlandini, M.; Palazzi, E.; Amati, L.; Zavattini, G.; Coletta, A.

1998-01-01

The Italian-Dutch satellite for X-ray Astronomy BeppoSAX is successfully operating on a 600 km equatorial orbit since May 1996. We present here the in-flight performance of the Gamma Ray Burst Monitor (GRBM) experiment during its first year of operation. The GRBM is performing very well, providing an amount of data on GRBs, some of which confirmed by other experiments onboard satellites. It also joined the 3rd Interplanetary Network as a new near-earth node. Important results have been obtained for GRBs (e.g. GRB970228) simultaneously detected in the Wide Field Cameras onboard the same satellite

Small angle scattering study of the structure and organization of RNA and protein in Brome Mosaic Virus (BMV)

Science.gov (United States)

Das, Narayan C.; Warren, Garfield T.; Cheng, Si; Kao, C. Cheng; Ni, Peng; Dragnea, Bogdan; Sokol, Paul E.

2012-02-01

Brome mosaic virus (BMV) is a small icosahedral of the alpha virus-like superfamily of RNA with a segmented positive-strand RNA genome and a mean diameter ˜ 268å that offers high levels of RNA synthesis and virus production in plants. BMV also tightly regulates the packaging of its four RNAs (RNA1 through RNA4) into three separate particles; RNA1 and RNA2 are encapsidated separately while one copy each of RNA3 and RNA4 are normally packaged together. Small angle neutron scattering (SANS) and small angle X-ray scattering (SAXS) were applied to study the size, shape and protein-RNA organization of BMV. D2O/H2O mixture was used to enhance contrast in SANS measurement. The radial distribution of BMV from the Fourier transform of scattering spectrum gives a clear indication of RNA packing, and distribution and their structure in the BMV. The result reveals that the virus is about 266 å in diameter and is composed of RNA inside the virion coated with a protein shell.

Solution of the nonlinear inverse scattering problem by T-matrix completion. I. Theory.

Science.gov (United States)

Levinson, Howard W; Markel, Vadim A

2016-10-01

We propose a conceptually different method for solving nonlinear inverse scattering problems (ISPs) such as are commonly encountered in tomographic ultrasound imaging, seismology, and other applications. The method is inspired by the theory of nonlocality of physical interactions and utilizes the relevant formalism. We formulate the ISP as a problem whose goal is to determine an unknown interaction potential V from external scattering data. Although we seek a local (diagonally dominated) V as the solution to the posed problem, we allow V to be nonlocal at the intermediate stages of iterations. This allows us to utilize the one-to-one correspondence between V and the T matrix of the problem. Here it is important to realize that not every T corresponds to a diagonal V and we, therefore, relax the usual condition of strict diagonality (locality) of V. An iterative algorithm is proposed in which we seek T that is (i) compatible with the measured scattering data and (ii) corresponds to an interaction potential V that is as diagonally dominated as possible. We refer to this algorithm as to the data-compatible T-matrix completion. This paper is Part I in a two-part series and contains theory only. Numerical examples of image reconstruction in a strongly nonlinear regime are given in Part II [H. W. Levinson and V. A. Markel, Phys. Rev. E 94, 043318 (2016)10.1103/PhysRevE.94.043318]. The method described in this paper is particularly well suited for very large data sets that become increasingly available with the use of modern measurement techniques and instrumentation.

HPMA-based drug delivery system and its interactions of human serum albumin: SAXS, ITC, and NMR study

Czech Academy of Sciences Publication Activity Database

Filippov, Sergey K.; Kaberov, Leonid; Zhang, X.; Niebuur, B.-J.; Chytil, Petr; Etrych, Tomáš; Wieland, F.; Velychkivska, Nadiia; Starovoytova, Larisa; Svergun, D.; Papadakis, C.

2017-01-01

Roč. 254, 20 August (2017), s. 455 ISSN 0065-7727. [ACS National Meeting & Exposition /254./. 20.08.2017-24.08.2017, Washington] R&D Projects: GA ČR(CZ) GC15-10527J Institutional support: RVO:61389013 Keywords : HPMA * human serum albumin * SAXS Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry

Segment-segment interactions of poly(N-isopropylacrylamide) in aqueous methanol solutions by using small-angle scattering

International Nuclear Information System (INIS)

Shimizu, S.; Kurita, K.; Furusaka, M.

2002-01-01

Small-angle neutron and X-ray scattering from semidilute solutions of poly(N-isopropylacrylamide) in D 2 O, methanol and methanol-water mixtures has been measured in the poor solvent regime. The binary and the ternary cluster integrals of polymer segments were determined from the concentration dependence of the correlation length at several temperatures just below the lower critical solution temperature. Then, contributions of segment-segment interactions to the entropy and the enthalpy have been calculated from the temperature dependence of interaction parameters and it has been found that both values are positive in the D 2 O and the methanol-water systems at a small content of methanol, while both values are negative in the other system. (orig.)

MAXI/GSC detection of a new outburst from SAX J1810.8-2609

Science.gov (United States)

Negoro, H.; Mihara, T.; Nakahira, S.; Yatabe, F.; Takao, Y.; Matsuoka, M.; Kawai, N.; Sugizaki, M.; Tachibana, Y.; Morita, K.; Sakamoto, T.; Serino, M.; Sugita, S.; Kawakubo, Y.; Hashimoto, T.; Yoshida, A.; Nakajima, M.; Sakamaki, A.; Maruyama, W.; Ueno, S.; Tomida, H.; Ishikawa, M.; Sugawara, Y.; Isobe, N.; Shimomukai, R.; Ueda, Y.; Tanimoto, A.; Morita, T.; Yamada, S.; Tsuboi, Y.; Iwakiri, W.; Sasaki, R.; Kawai, H.; Sato, T.; Tsunemi, H.; Yoneyama, T.; Yamauchi, M.; Hidaka, K.; Iwahori, S.; Kawamuro, T.; Yamaoka, K.; Shidatsu, M.

2018-05-01

We report a new X-ray outburst from the low-mass X-ray binary SAX J1810.8-2609 (aka V4722 Sgr; Ubertini et al. 1998, IAUC 6838) observed with MAXI/GSC. The enhancement was recognized from 2018 April 23 (MJD 58231), and X-ray count rates in the 2-4 keV and 4-10 keV bands peaked on April 26 at 0.085 +/- 0.008 c/s/cm2 ( 80 mCrab) and 0.096+/-0.008 c/s/cm2 ( 82 mCrab), respectively.

Advantages of neutron scattering for biological structure analysis

International Nuclear Information System (INIS)

Schoenborn, B.P.

1975-01-01

The advantages and disadvantages of neutron scattering for protein crystallography, scattering from oriented systems, and solution scattering are summarized. Techniques for minimizing the disadvantages are indicated

Pion-pion scattering

International Nuclear Information System (INIS)

Kuehnelt, H.

1975-01-01

We discuss a few properties of scattering amplitudes proved within the framework of the field theory and their significance in the derivation of quantitative statements. The state of the boundaries for the scattering lengths is to be especially discussed as well as the question as to how far it is possible to exclude various solutions from phase displacement analyses. (orig./LH) [de

Adsorption of Small Cationic Nanoparticles onto Large Anionic Particles from Aqueous Solution: A Model System for Understanding Pigment Dispersion and the Problem of Effective Particle Density.

Science.gov (United States)

North, S M; Jones, E R; Smith, G N; Mykhaylyk, O O; Annable, T; Armes, S P

2017-02-07

The present study focuses on the use of copolymer nanoparticles as a dispersant for a model pigment (silica). Reversible addition-fragmentation chain transfer (RAFT) alcoholic dispersion polymerization was used to synthesize sterically stabilized diblock copolymer nanoparticles. The steric stabilizer block was poly(2-(dimethylamino)ethyl methacrylate) (PDMA) and the core-forming block was poly(benzyl methacrylate) (PBzMA). The mean degrees of polymerization for the PDMA and PBzMA blocks were 71 and 100, respectively. Transmission electron microscopy (TEM) studies confirmed a near-monodisperse spherical morphology, while dynamic light scattering (DLS) studies indicated an intensity-average diameter of 30 nm. Small-angle X-ray scattering (SAXS) reported a volume-average diameter of 29 ± 0.5 nm and a mean aggregation number of 154. Aqueous electrophoresis measurements confirmed that these PDMA 71 -PBzMA 100 nanoparticles acquired cationic character when transferred from ethanol to water as a result of protonation of the weakly basic PDMA chains. Electrostatic adsorption of these nanoparticles from aqueous solution onto 470 nm silica particles led to either flocculation at submonolayer coverage or steric stabilization at or above monolayer coverage, as judged by DLS. This technique indicated that saturation coverage was achieved on addition of approximately 465 copolymer nanoparticles per silica particle, which corresponds to a fractional surface coverage of around 0.42. These adsorption data were corroborated using thermogravimetry, UV spectroscopy and X-ray photoelectron spectroscopy. TEM studies indicated that the cationic nanoparticles remained intact on the silica surface after electrostatic adsorption, while aqueous electrophoresis confirmed that surface charge reversal occurred below pH 7. The relatively thick layer of adsorbed nanoparticles led to a significant reduction in the effective particle density of the silica particles from 1.99 g cm -3 to

Influence of multiple well defined conformations on small-angle scattering of proteins in solution.

Science.gov (United States)

Heller, William T

2005-01-01

A common structural motif for many proteins comprises rigid domains connected by a flexible hinge or linker. The flexibility afforded by these domains is important for proper function and such proteins may be able to adopt more than one conformation in solution under equilibrium conditions. Small-angle scattering of proteins in solution samples all conformations that exist in the sampled volume during the time of the measurement, providing an ensemble-averaged intensity. In this paper, the influence of sampling an ensemble of well defined protein structures on the small-angle solution scattering intensity profile is examined through common analysis methods. Two tests were performed using simulated data: one with the extended and collapsed states of the bilobal calcium-binding protein calmodulin and the second with the catalytic subunit of protein kinase A, which has two globular domains connected by a glycine hinge. In addition to analyzing the simulated data for the radii of gyration Rg, distance distribution function P(r) and particle volume, shape restoration was applied to the simulated data. Rg and P(r) of the ensemble profiles could be easily mistaken for a single intermediate state. The particle volumes and models of the ensemble intensity profiles show that some indication of multiple conformations exists in the case of calmodulin, which manifests an enlarged volume and shapes that are clear superpositions of the conformations used. The effect on the structural parameters and models is much more subtle in the case of the catalytic subunit of protein kinase A. Examples of how noise influences the data and analyses are also presented. These examples demonstrate the loss of the indications of multiple conformations in cases where even broad distributions of structures exist. While the tests using calmodulin show that the ensemble states remain discernible from the other ensembles tested or a single partially collapsed state, the tests performed using the

Quantum scattering theory on the momentum lattice

International Nuclear Information System (INIS)

Rubtsova, O. A.; Pomerantsev, V. N.; Kukulin, V. I.

2009-01-01

A new approach based on the wave-packet continuum discretization method recently developed by the present authors for solving quantum-mechanical scattering problems for atomic and nuclear scattering processes and few-body physics is described. The formalism uses the complete continuum discretization scheme in terms of the momentum stationary wave-packet basis, which leads to formulation of the scattering problem on a lattice in the momentum space. The solution of the few-body scattering problem can be found in the approach from linear matrix equations with nonsingular matrix elements, averaged on energy over lattice cells. The developed approach is illustrated by the solution of numerous two- and three-body scattering problems with local and nonlocal potentials below and well above the three-body breakup threshold.

Proteins in solution: Fractal surfaces in solutions

Directory of Open Access Journals (Sweden)

R. Tscheliessnig

2016-02-01

Full Text Available The concept of the surface of a protein in solution, as well of the interface between protein and 'bulk solution', is introduced. The experimental technique of small angle X-ray and neutron scattering is introduced and described briefly. Molecular dynamics simulation, as an appropriate computational tool for studying the hydration shell of proteins, is also discussed. The concept of protein surfaces with fractal dimensions is elaborated. We finish by exposing an experimental (using small angle X-ray scattering and a computer simulation case study, which are meant as demonstrations of the possibilities we have at hand for investigating the delicate interfaces that connect (and divide protein molecules and the neighboring electrolyte solution.

Segment-segment interactions of poly(N-isopropylacrylamide) in aqueous methanol solutions by using small-angle scattering

CERN Document Server

Shimizu, S; Furusaka, M

2002-01-01

Small-angle neutron and X-ray scattering from semidilute solutions of poly(N-isopropylacrylamide) in D sub 2 O, methanol and methanol-water mixtures has been measured in the poor solvent regime. The binary and the ternary cluster integrals of polymer segments were determined from the concentration dependence of the correlation length at several temperatures just below the lower critical solution temperature. Then, contributions of segment-segment interactions to the entropy and the enthalpy have been calculated from the temperature dependence of interaction parameters and it has been found that both values are positive in the D sub 2 O and the methanol-water systems at a small content of methanol, while both values are negative in the other system. (orig.)

Assessment of data-assisted prediction by inclusion of crosslinking/mass-spectrometry and small angle X-ray scattering data in the 12th Critical Assessment of protein Structure Prediction experiment.

Science.gov (United States)

Tamò, Giorgio E; Abriata, Luciano A; Fonti, Giulia; Dal Peraro, Matteo

2018-03-01

Integrative modeling approaches attempt to combine experiments and computation to derive structure-function relationships in complex molecular assemblies. Despite their importance for the advancement of life sciences, benchmarking of existing methodologies is rather poor. The 12 th round of the Critical Assessment of protein Structure Prediction (CASP) offered a unique niche to benchmark data and methods from two kinds of experiments often used in integrative modeling, namely residue-residue contacts obtained through crosslinking/mass-spectrometry (CLMS), and small-angle X-ray scattering (SAXS) experiments. Upon assessment of the models submitted by predictors for 3 targets assisted by CLMS data and 11 targets by SAXS data, we observed no significant improvement when compared to the best data-blind models, although most predictors did improve relative to their own data-blind predictions. Only for target Tx892 of the CLMS-assisted category and for target Ts947 of the SAXS-assisted category, there was a net, albeit mild, improvement relative to the best data-blind predictions. We discuss here possible reasons for the relatively poor success, which point rather to inconsistencies in the data sources rather than in the methods, to which a few groups were less sensitive. We conclude with suggestions that could improve the potential of data integration in future CASP rounds in terms of experimental data production, methods development, data management and prediction assessment. © 2017 Wiley Periodicals, Inc.

Revealing the compact structure of lactic acid bacterial hetero-exopolysaccharides by SAXS and DLS

DEFF Research Database (Denmark)

Khan, Sanaullah; Birch, Johnny; Harris, Pernille

2017-01-01

solution structures of three lactic acid bacterial hetero-exopolysaccharides (HePS-1, HePS-2 and HePS-3). Values of radius of gyration RG, cross-sectional radius of gyration RXS, approximate length L and hydrodynamic diameter were not directly proportional to the molar mass and indicated the HePSs adopted...... Galf residues significantly influence the conformation. Ab initio scattering modeling of HePS-2 and HePS-3 gave excellent curve fittings with χ2 of 0.43 and 0.34 for best-fit models, respectively, compatible with coil-like conformation. The findings disclose solution behaviour of HePS relevant...

Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data

Czech Academy of Sciences Publication Activity Database

Tomšič, M.; Jamnik, A.; Fritz-Popovski, G.; Glatter, O.; Vlček, Lukáš

2007-01-01

Roč. 111, č. 7 (2007), s. 1738-1751 ISSN 1520-6106 Institutional research plan: CEZ:AV0Z40720504 Keywords : alcohols * saxs * monte carlo Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.086, year: 2007

INTEGRAL finds renewed X-ray activity of the Neutron star X-ray transient SAX J1750.8-2900

DEFF Research Database (Denmark)

Sanchez-Fernandez, Celia; Chenevez, Jérôme; Kuulkers, Erik

2015-01-01

INTEGRAL Galactic bulge monitoring observations (ATel #438) on UT 13 September 2015 18:50-22:32 reveal renewed X-ray activity from the low-mass X-ray binary transient and Type I X-ray burster SAX J1750.8-2900 (IAU Circ. #6597). The last outburst from this source was reported in 2011 (ATels #3170,...

SuperAGILE detects an X-ray burst from SAX J1750.8-2900

Science.gov (United States)

Pacciani, L.; Costa, E.; Del Monte, E.; Donnarumma, I.; Evangelista, Y.; Feroci, M.; Lapshov, I.; Lazzarotto, F.; Rapisarda, M.; Soffitta, P.; Argan, A.; Trois, A.; Tavani, M.; Piano, G.; Pucella, G.; D'Ammando, F.; Vittorini, V.; Bulgarelli, A.; Gianotti, F.; Trifoglio, M.; Di Cocco, G.; Labanti, C.; Fuschino, F.; Marisaldi, M.; Galli, M.; Chen, A.; Vercellone, S.; Giuliani, A.; Mereghetti, S.; Perotti, F.; Fornari, F.; Fiorini, M.; Caraveo, P.; Pellizzoni, A.; Barbiellini, G.; Longo, F.; Vallazza, E.; Picozza, P.; Morselli, A.; Prest, M.; Lipari, P.; Zanello, D.; Rappoldi, A.; Pittori, C.; Verrecchia, F.; Santolamazza, P.; Preger, B.; Giommi, P.; Salotti, L.

2008-10-01

While pointing at the Galactic Center region, SuperAGILE detected an X-ray burst from a position consistent with the neutron star transient SAX J1750.8-2900. This source was recently reported by Linares et al. (ATel #1662) as returning to a quiescent state, based on a Swift/XRT observation on August 14th 2008 (ATel #1662), after a long outburst started on March 2008 (Markwardt & Swank, ATel #1425), during which also SuperAGILE detected the source at hard X-rays at a flux level of about 80 mCrab (Pacciani et al., ATel #1428).

Selecting analytical tools for characterization of polymersomes in aqueous solution

DEFF Research Database (Denmark)

Habel, Joachim Erich Otto; Ogbonna, Anayo; Larsen, Nanna

2015-01-01

Selecting the appropriate analytical methods for characterizing the assembly and morphology of polymer-based vesicles, or polymersomes are required to reach their full potential in biotechnology. This work presents and compares 17 different techniques for their ability to adequately report size....../purification. Of the analytical methods tested, Cryo-transmission electron microscopy and atomic force microscopy (AFM) turned out to be advantageous for polymersomes with smaller diameter than 200 nm, whereas confocal microscopy is ideal for diameters >400 nm. Polymersomes in the intermediate diameter range can be characterized...... using freeze fracture Cryo-scanning electron microscopy (FF-Cryo-SEM) and nanoparticle tracking analysis (NTA). Small angle X-ray scattering (SAXS) provides reliable data on bilayer thickness and internal structure, Cryo-TEM on multilamellarity. Taken together, these tools are valuable...

Poisson's ratio of collagen fibrils measured by small angle X-ray scattering of strained bovine pericardium

Energy Technology Data Exchange (ETDEWEB)

Wells, Hannah C.; Sizeland, Katie H.; Kayed, Hanan R.; Haverkamp, Richard G., E-mail: r.haverkamp@massey.ac.nz [School of Engineering and Advanced Technology, Massey University, Private Bag 11222, Palmerston North 4442 (New Zealand); Kirby, Nigel; Hawley, Adrian; Mudie, Stephen T. [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia)

2015-01-28

Type I collagen is the main structural component of skin, tendons, and skin products, such as leather. Understanding the mechanical performance of collagen fibrils is important for understanding the mechanical performance of the tissues that they make up, while the mechanical properties of bulk tissue are well characterized, less is known about the mechanical behavior of individual collagen fibrils. In this study, bovine pericardium is subjected to strain while small angle X-ray scattering (SAXS) patterns are recorded using synchrotron radiation. The change in d-spacing, which is a measure of fibril extension, and the change in fibril diameter are determined from SAXS. The tissue is strained 0.25 (25%) with a corresponding strain in the collagen fibrils of 0.045 observed. The ratio of collagen fibril width contraction to length extension, or the Poisson's ratio, is 2.1 ± 0.7 for a tissue strain from 0 to 0.25. This Poisson's ratio indicates that the volume of individual collagen fibrils decreases with increasing strain, which is quite unlike most engineering materials. This high Poisson's ratio of individual fibrils may contribute to high Poisson's ratio observed for tissues, contributing to some of the remarkable properties of collagen-based materials.

The problem of scattering in fibre-fed VPH spectrographs and possible solutions

Science.gov (United States)

Ellis, S. C.; Saunders, Will; Betters, Chris; Croom, Scott

2014-07-01

All spectrographs unavoidably scatter light. Scattering in the spectral direction is problematic for sky subtraction, since atmospheric spectral lines are blurred. Scattering in the spatial direction is problematic for fibre fed spectrographs, since it limits how closely fibres can be packed together. We investigate the nature of this scattering and show that the scattering wings have both a Lorentzian component, and a shallower (1/r) component. We investigate the causes of this from a theoretical perspective, and argue that for the spectral PSF the Lorentzian wings are in part due to the profile of the illumination of the pupil of the spectrograph onto the diffraction grating, whereas the shallower component is from bulk scattering. We then investigate ways to mitigate the diffractive scattering by apodising the pupil. In the ideal case of a Gaussian apodised pupil, the scattering can be significantly improved. Finally we look at realistic models of the spectrograph pupils of fibre fed spectrographs with a centrally obstructed telescope, and show that it is possible to apodise the pupil through non-telecentric injection into the fibre.

Organisation and shape of micellar solutions of block copolymers

Science.gov (United States)

Gaspard, J. P.; Creutz, S.; Bouchat, Ph.; Jérôme, R.; Cohen Stuart, M.

1997-02-01

Diblock copolymers of polymethacrylic acid sodium salt, forming the hair, and styrene derivatives have been studied in aqueous solutions by SANS and SAXS. The influence of both the chemical nature and the length of the hydrophobic bloxk on the size and shape of micelles have been investigated. The micellar core size is in agreement with the theoretical evaluation for copolymers with a short hydrophobic sequence. In contrast, in case of larger hydrophobic blocks, the measured size is incompatible with a star-like model. Various hypotheses are presented for the latter.

Dynamic light scattering. Observation of polymer dynamics

International Nuclear Information System (INIS)

Hiroi, Takashi

2015-01-01

Dynamic light scattering is a technique to measure properties of polymer solutions such as size distribution. Principle of dynamic light scattering is briefly explained. Sometime dynamic light scattering is regarded as the observation of Doppler shift of scattered light. First, the difficulty for the direct observation of this Doppler shift is mentioned. Then the measurement by using a time correlation function is introduced. Measuring techniques for dynamic light scattering are also introduced. In addition to homodyne and heterodyne detection techniques, the technique called partial heterodyne method is also introduced. This technique is useful for the analysis of nonergodic medium such as polymer gels. Then the application of this technique to condensed suspension is briefly reviewed. As one of the examples, a dynamic light scattering microscope is introduced. By using this apparatus, we can measure the concentration dependence of the size distribution of polymer solutions. (author)

Conformational effect on small angle neutron scattering behavior of interacting polyelectrolyte solutions: a perspective of integral equation theory.

Science.gov (United States)

Shew, Chwen-Yang; Do, Changwoo; Hong, Kunlun; Liu, Yun; Porcar, Lionel; Smith, Gregory S; Chen, Wei-Ren

2012-07-14

We present small angle neutron scattering (SANS) measurements of deuterium oxide (D(2)O) solutions of linear and star sodium poly(styrene sulfonate) (NaPSS) as a function of polyelectrolyte concentration. Emphasis is on understanding the dependence of their SANS coherent scattering cross section I(Q) on the molecular architecture of single polyelectrolyte. The key finding is that for a given concentration, star polyelectrolytes exhibit more pronounced characteristic peaks in I(Q), and the position of the first peak occurs at a smaller Q compared to their linear counterparts. Based on a model of integral equation theory, we first compare the SANS experimental I(Q) of salt-free polyelectrolyte solutions with that predicted theoretically. Having seen their satisfactory qualitative agreement, the dependence of counterion association behavior on polyelectrolyte geometry and concentration is further explored. Our predictions reveal that the ionic environment of polyelectrolyte exhibits a strong dependence on polyelectrolyte geometry at lower polyelectrolyte concentration. However, when both linear and star polyelectrolytes exceed their overlap concentrations, the spatial distribution of counterion is found to be essentially insensitive to polyelectrolyte geometry due to the steric effect.

Guided self-assembly of nanostructured titanium oxide

International Nuclear Information System (INIS)

Wang Baoxiang; Rozynek, Zbigniew; Fossum, Jon Otto; Knudsen, Kenneth D; Yu Yingda

2012-01-01

A series of nanostructured titanium oxide particles were synthesized by a simple wet chemical method and characterized by means of small-angle x-ray scattering (SAXS)/wide-angle x-ray scattering (WAXS), atomic force microscope (AFM), scanning electron microscope (SEM), transmission electron microscope (TEM), thermal analysis, and rheometry. Tetrabutyl titanate (TBT) and ethylene glycol (EG) can be combined to form either TiO x nanowires or smooth nanorods, and the molar ratio of TBT:EG determines which of these is obtained. Therefore, TiO x nanorods with a highly rough surface can be obtained by hydrolysis of TBT with the addition of cetyl-trimethyl-ammonium bromide (CTAB) as surfactant in an EG solution. Furthermore, TiO x nanorods with two sharp ends can be obtained by hydrolysis of TBT with the addition of salt (LiCl) in an EG solution. The AFM results show that the TiO x nanorods with rough surfaces are formed by the self-assembly of TiO x nanospheres. The electrorheological (ER) effect was investigated using a suspension of titanium oxide nanowires or nanorods dispersed in silicone oil. Oil suspensions of titanium oxide nanowires or nanorods exhibit a dramatic reorganization when submitted to a strong DC electric field and the particles aggregate to form chain-like structures along the direction of applied electric field. Two-dimensional SAXS images from chains of anisotropically shaped particles exhibit a marked asymmetry in the SAXS patterns, reflecting the preferential self-assembly of the particles in the field. The suspension of rough TiO x nanorods shows stronger ER properties than that of the other nanostructured TiO x particles. We find that the particle surface roughness plays an important role in modification of the dielectric properties and in the enhancement of the ER effect. (paper)

Guided self-assembly of nanostructured titanium oxide

Science.gov (United States)

Wang, Baoxiang; Rozynek, Zbigniew; Fossum, Jon Otto; Knudsen, Kenneth D.; Yu, Yingda

2012-02-01