Anomalous scattering factor determined by semicircle fitting near the K-absorption edge of Ge

It is shown that the locus of the f' + if '' plot in the complex plane, f' being determined from measured f '' by using the dispersion relation, looks like a semicircle very near the absorption edge of Ge. The semicircular locus is derived from a quantum theory of X-ray resonant scattering when there is a sharp isolated peak in f '' just above the K-absorption edge. Using the semicircular behavior, an approach is proposed to determine the anomalous scattering factors in a crystal by fitting known calculated values based on an isolated-atom model to a semicircular focus. The determined anomalous scattering factors f' show excellent agreement with the measured values just below the absorption edge. In addition, the phase determination of a crystal structure factor has been considered by using the semicircular behavior.

Characterisation of amorphous and nanocrystalline molecular materials by total scattering

The use of high-energy X-ray total scattering coupled with pair distribution function analysis produces unique structural fingerprints from amorphous and nanostructured phases of the pharmaceuticals carbamazepine and indomethacin. The advantages of such facility-based experiments over laboratory-based ones are discussed and the technique is illustrated with the characterisation of a melt-quenched sample of carbamazepine as a nanocrystalline (4.5 nm domain diameter) version of form III.

A synchrotron powder X-ray diffraction study of the skutterudite-related phases AB1.5Te1.5 (A=Co, Rh, Ir; B= Ge, Sn)

X-ray resonant scattering has been exploited to investigate the crystal structure of the AB1.5Te1.5 phases (A = Co, Rh, Ir; B = Ge, Sn). Analysis of the diffraction data reveals that CoGe1.5Te1.5 and ASn1.5Te1.5 adopt a rhombohedral skutterudite-related structure, containing diamond-shape B2Te2 rings, in which the B and Te atoms are ordered and trans to each other. Anion ordering is however incomplete, and with increasing the size of both cations and anions, the degree of anion ordering decreases. By contrast, the diffraction data of IrGe1.5Te1.5 are consistent with an almost statistical distribution of the anions over the available sites, although some ordered domains may be present. The thermoelectric properties of these materials are discussed in the light of these results.

Mode of operation and low-resolution structure of a multi-domain and hyperthermophilic endo-beta-1,3-glucanase from Thermotoga petrophila

1,3-beta-Glucan depolymerizing enzymes have considerable biotechnological applications including biofuel production, feedstock-chemicals and pharmaceuticals. Here we describe a comprehensive functional characterization and low-resolution structure of a hyperthermophilic laminarinase from Thermotoga petrophila (TpLam). We determine TpLam enzymatic mode of operation, which specifically cleaves internal beta-1,3-glucosidic bonds. The enzyme most frequently attacks the bond between the 3rd and 4th residue from the non-reducing end, producing glucose, laminaribiose and laminaritriose as major products. Far-UV circular dichroism demonstrates that TpLam is formed mainly by beta structural elements, and the secondary structure is maintained after incubation at 90 degrees C. The structure resolved by small angle X-ray scattering, reveals a multi-domain structural architecture of a V-shape envelope with a catalytic domain flanked by two carbohydrate-binding modules. Crown Copyright (C) 2011 Published by Elsevier Inc. All rights reserved.

Correlation of reactivity with structural factors in a series of Fe(II) substituted cobalt ferrites

A series of powdered cobalt ferrites, CoxFe3-xO4 with 0.66 <= x< 1.00 containing different amounts of Fe-II, were synthesized by a mild procedure, and their Fe and Co site occupancies and structural characteristics were explored using X-ray anomalous scattering and the Rietveld refinement method. The dissolution kinetics, measured in 0.1 M oxalic acid aqueous solution at 70 degrees C, indicate in all cases the operation of a contracting volume rate law. The specific rates increased with the Fell content following approximately a second-order polynomial expression. This result suggests that the transfer of Fe-III controls the dissolution rate, and that the leaching of a first layer of ions Co-II and Fe-II leaves exposed a surface enriched in slower dissolving octahedral Fe-III ions. Within this model, inner vicinal lattice Fe-II accelerates the rate of Fe-III transfer via internal electron hopping. A chain mechanism, involving successive electron transfers, fits the data very well. (C) 2006 Elsevier B.V. All rights reserved.

Electromagnetic simulation and measurement of diffuse scattering from building walls

Il fenomeno dello scattering diffuso è stato oggetto di numerosi studi nell’arco degli ultimi anni, questo grazie alla sua rilevanza nell’ambito della propagazione elettromagnetica così come in molti altri campi di applicazione (remote sensing, ottica, fisica, etc.), ma la compresione completa di questo effetto è lungi dall’essere raggiunta. Infatti la complessità nello studio e nella caratterizzazione della diffusione deriva dalla miriade di casistiche ed effetti che si possono incontrare in un ambiente di propagazione reale, lasciando intuire la necessità di trattarne probabilisticamente il relativo contributo. Da qui nasce l’esigenza di avere applicazioni efficienti dal punto di vista ingegneristico che coniughino la definizione rigorosa del fenomeno e la conseguente semplificazione per fini pratici. In tale visione possiamo descrivere lo scattering diffuso come la sovrapposizione di tutti quegli effetti che si scostano dalle classiche leggi dell’ottica geometrica (riflessione, rifrazione e diffrazione) che generano contributi del campo anche in punti dello spazio e direzioni in cui teoricamente, per oggetti lisci ed omogenei, non dovrebbe esserci alcun apporto. Dunque l’effetto principale, nel caso di ambiente di propagazione reale, è la diversa distribuzione spaziale del campo rispetto al caso teorico di superficie liscia ed omogenea in congiunzione ad effetti di depolarizzazione e redistribuzione di energia nel bilancio di potenza. Perciò la complessità del fenomeno è evidente e l’obiettivo di tale elaborato è di proporre nuovi risultati che permettano di meglio descrivere lo scattering diffuso ed individuare altresì le tematiche sulle quali concentrare l’attenzione nei lavori futuri. In principio è stato quindi effettuato uno studio bibliografico così da identificare i modelli e le teorie esistenti individuando i punti sui quali riflettere maggiormente; nel contempo si sono analizzate le metodologie di caratterizzazione della permittività elettrica complessa dei materiali, questo per valutare la possibilità di ricavare i parametri da utilizzare nelle simulazioni utilizzando il medesimo setup di misura ideato per lo studio della diffusione. Successivamente si è realizzato un setup di simulazione grazie ad un software di calcolo elettromagnetico (basato sul metodo delle differenze finite nel dominio del tempo) grazie al quale è stato possibile analizzare la dispersione tridimensionale dovuta alle irregolarità del materiale. Infine è stata condotta una campagna di misure in camera anecoica con un banco sperimentale realizzato ad-hoc per effettuare una caratterizzazione del fenomeno di scattering in banda larga.

Tetrahydrofuran Clathrate Hydrate Formation

We report on the formation of tetrahydrofuran clathrate hydrate studied by x-ray Raman scattering measurements at the oxygen K edge. A comparison of x-ray Raman spectra measured from water-tetrahydrofuran mixtures and tetrahydrofuran hydrate at different temperatures supports stochastic hydrate formation models rather than models assuming hydrate precursors. This is confirmed by molecular dynamics simulations and density functional theory calculations of x-ray Raman spectra. In addition, changes in the spectra of tetrahydrofuran hydrate with temperatures close to the hydrate's dissociation temperature were observed and may be connected to changes in hydrate's local structure due to the formation of hydrogen bonds between guest and water molecules.

Contrasting Effects of Graphene Oxide and Poly(ethylenimine) on the Polymorphism in Poly(vinylidene fluoride)

The nature of interaction between a heteronucleating agent (graphene oxide, GO) and a strongly polar macromolecule (poly(ethylenimine), PEI) with poly(vinylidene fluoride) (PVDF) influencing the crystalline structure and morphology has been systematically investigated in this work. PEI interacts with PVDF via ion-dipole interaction, which helps in lowering the free energy barrier for nucleation thereby promoting faster crystallization. In contrast, besides interacting with PVDF, GO also promotes heteronucleation in PVDF. We observed that both GO and PEI have very different effects on the overall crystalline morphology of PVDF. For instance, the neat PVDF showed a mixture of both alpha and beta phases when cooled from the melt. However, incorporation of 0.1 wt % GO resulted in phase transformation from the stable alpha-phase to polar beta-polymorph in PVDF. In contrast, PEI, which also resulted in faster crystallization in PVDF predominantly, resulted in the stable alpha- phase. Various techniques like Fourier transform infrared spectroscopy, X-ray diffraction, and differential scanning calorimetry were employed to confirm the phase transformations in PVDF. PEI was further grafted onto GO nanosheets to understand the combined effects of both GO and PEI on the polymorphism in PVDF. The PVDF/PEI-GO composite showed a mixture of phases, predominantly rich in a. These phenomenal effects were further analyzed and corroborated with the specific interaction between GO and PEI with PVDF using X-ray photon scattering (XPS) and NMR. In addition, the dielectric permittivity increased significantly in the presence of GO and PEI in the composites. For instance, PVDF/PEI-GO showed the highest permittivity of 39 at 100 Hz.

Phase control of higher spectral components in the presence of a static electric field

We investigate the higher spectral component generations driven by a few-cycle laser pulse in a dense medium when a static electric field is present. Our results show that, when assisted by a static electric field, the dependence of the transmitted laser spectrum on the carrier-envelope phase (CEP) is significantly increased. Continuum and distinct peaks can be achieved by controlling the CEP of the few-cycle ultrashort laser pulse. Such a strong variation is due to the fact that the presence of the static electric field modifies the waveform of the combined electric field, which further affects the spectral distribution of the generated higher spectral components.

Effects of edge dislocations and intentional Si doping on the electron mobility of n-type GaN films

The effects of dislocations and Si doping on the electrical properties of n-type GaN grown by metal organic chemical vapor deposition (MOCVD) are investigated. It is found that both electron mobility and carrier concentration are strongly influenced by edge dislocations. A moderate Si doping during the GaN growth improves the electron mobility, but the best doping effect depends on the dislocation density of the sample. High quality about 4-mu m-thick MOCVD-grown GaN film with a room temperature electron mobility as high as 1005 cm(2)/V s is obtained by optimizing growth conditions. (c) 2006 American Institute of Physics.

地震波场延拓+菲涅尔体叠加方法及成像效果

In the increasingly enlarged exploration target, deep target layer(especially for the reservoir of lava) is a potential exploration area. As well known, the reflective energy becomes weak because the seismic signals of reflection in deep layer are absorbed and attenuate by upper layer. Caustics and multi-values traveltime in wavefield are aroused by the complexity of stratum. The ratio of signal to noise is not high and the fold numbers are finite(no more than 30). All the factors above affect the validity of conventional processing methods. So the high S/N section of stack can't always be got with the conventional stack methods even if the prestack depth migration is used. So it is inevitable to develop another kind of stack method instead. In the last a few years, the differential solution of wave equation was hold up by the condition of computation. Kirchhoff integral method rose in the initial stages of the ninetieth decade of last century. But there exist severe problems in it, which is are too difficult to resolve, so new method of stack is required for the oil and gas exploration. It is natural to think about upgrading the traditionally physic base of seismic exploration methods and improving those widely used techniques of stack. On the other hand, great progress is depended on the improvement in the wave differential equation prestack depth migration. The algorithm of wavefield continuation in it is utilized. In combination with the wavefield extrapolation and the Fresnel zone stack, new stack method is carried out It is well known that the seismic wavefield observed on surface comes from Fresnel zone physically, and doesn't comes from the same reflection points only. As to the more complex reflection in deep layer, it is difficult to describe the relationship between the reflective interface and the travel time. Extrapolation is used to eliminate caustic and simplify the expression of travel time. So the image quality is enhanced by Fresnel zone stack in target. Based on wave equation, high-frequency ray solution and its character are given to clarify theoretical foundation of the method. The hyperbolic and parabolic travel time of the reflection in layer media are presented in expression of matrix with paraxial ray theory. Because the reflective wave field mainly comes from the Fresnel Zone, thereby the conception of Fresnel Zone is explained. The matrix expression of Fresnel zone and projected Fresnel zone are given in sequence. With geometrical optics, the relationship between object point in model and image point in image space is built for the complex subsurface. The travel time formula of reflective point in the nonuniform media is deduced. Also the formula of reflective segment of zero-offset and nonzero offset section is provided. For convenient application, the interface model of subsurface and curve surface derived from conventional stacks DMO stack and prestack depth migration are analyzed, and the problem of these methods was pointed out in aspects of using data. Arc was put forward to describe the subsurface, thereby the amount of data to stack enlarged in Fresnel Zone. Based on the formula of hyperbolic travel time, the steps of implementation and the flow of Fresnel Zone stack were provided. The computation of three model data shows that the method of Fresnel Zone stack can enhance the signal energy and the ratio of signal to noise effectively. Practical data in Xui Jia Wei Zhi, a area in Daqing oilfield, was processed with this method. The processing results showed that the ability in increasing S/N ratio and enhancing the continuity of weak events as well as confirming the deep configuration of volcanic reservoir is better than others. In deeper target layer, there exists caustic caused by the complex media overburden and the great variation of velocity. Travel time of reflection can't be exactly described by the formula of travel time. Extrapolation is bring forward to resolve the questions above. With the combination of the phase operator and differential operator, extrapolating operator adaptable to the variation of lateral velocity is provided. With this method, seismic records were extrapolated from surface to any different deptlis below. Wave aberration and caustic caused by the inhomogenous layer overburden were eliminated and multi-value curve was transformed into the curve.of single value. The computation of Marmousi shows that it is feasible. Wave field continuation extends the Fresnel Zone stack's application.

Transport of laser accelerated proton beams and isochoric heating of matter

The acceleration of intense proton and ion beams by ultra-intense lasers has matured to a point where applications in basic research and technology are being developed. Crucial for harvesting the unmatched beam parameters driven by the relativistic electron sheath is the precise control of the beam. We report on recent experiments using the PHELIX laser at GSI, the VULCAN laser at RAL and the TRIDENT laser at LANL to control and use laser accelerated proton beams for applications in high energy density research. We demonstrate efficient collimation of the proton beam using high field pulsed solenoid magnets, a prerequisite to capture and transport the beam for applications. Furthermore we report on two campaigns to use intense, short proton bunches to isochorically heat solid targets up to the warm dense matter state. The temporal profile of the proton beam allows for rapid heating of the target, much faster than the hydrodynamic response time thereby creating a strongly coupled plasma at solid density. The target parameters are then probed by X-ray Thomson scattering (XRTS) to reveal the density and temperature of the heated volume. This combination of two powerful techniques developed during the past few years allows for the generation and investigation of macroscopic samples of matter in states present in giant planets or the interior of the earth.

Evidence of clustering in an aqueous electrolyte solution: a small-angle X-ray scattering study

The work reported hen was motivated by a desire to verify the existence of structure - specifically MP-rich clusters induced by sodium bromide (NaBr) in the ternary liquid mixture 3-methylpyridine (Mf) + water(W) + NaBr. We present small-angle X-ray scattering (SAXS) measurements in this mixture. These measurements were obtained at room temperature (similar to 298 K) in the one-phase region (below the relevant lower consolute points, T(L)s) at different values of X (i.e., X = 0.02 - 0.17), where X is the weight fraction of NaBr in the mixture. Cluster-size distribution, estimated on the assumption that the clusters are spherical, shows systematic behaviour in that the peak of the distribution shifts rewards larger values of cluster radius as X increases. The largest spatial extent of the clusters (similar to 4.5 nm) is seen at X = 0.17. Data analysis assuming arbitrary shapes and sizes of clusters gives a limiting value of cluster size (- 4.5 nm) that is not very sensitive to X. It is suggested that the cluster size determined may not be the same as the usual critical-point fluctuations far removed from the critical point (T-L). The influence of the additional length scale due to clustering is discussed from the standpoint of crossover from Ising to mean-field critical behaviour, when moving away from the T-L.

The subdomain structure of human serum albumin in solution under different pH conditions studied by small angle X-ray scattering

Small-angle X-ray scattering (SAXS) was used to study structural characteristics of human serum albumin (HSA) in solution under different pH conditions. Guinier analysis of SAXS results yielded values of the molecular radius of gyration ranging from 26.7 Å to 34.5 Å for pH varying from 2.5 to 7.0. This suggests the existence of significant differences in the overall shape of the molecule at different pH. Molecular models based on subdomains with different spatial configurations were proposed. The distance distribution functions associated with these models were calculated and compared with those determined from the experimental SAXS intensity functions. The conclusion of this SAXS study is that the arrangement of molecular subdomains is clearly pH dependent; the molecule adopting more or less compact configuration for different pH conditions. The conclusions of this systematic study on the modification in molecular shape of HSA as a response to pH changes is consistent with those of previous investigations performed for particular pH conditions.