Jpowder: a Java-based program for the display and examination of powder diffraction data

The ability to display and inspect powder diffraction data quickly and efficiently is a central part of the data analysis process. Whilst many computer programs are capable of displaying powder data, their focus is typically on advanced operations such as structure solution or Rietveld refinement. This article describes a lightweight software package, Jpowder, whose focus is fast and convenient visualization and comparison of powder data sets in a variety of formats from computers with network access. Jpowder is written in Java and uses its associated Web Start technology to allow ‘single-click deployment’ from a web page, http://www.jpowder.org. Jpowder is open source, free and available for use by anyone.

Molecular t-matrices for low-energy electron diffraction (TMOL v1.1)*1

We describe a FORTRAN-90 program that computes scattering t-matrices for a molecule. These can be used in a Low-Energy Electron Diffraction program to solve the molecular structural problem very efficiently. The intramolecular multiple scattering is computed within a Dyson-like approach, using free space Green propagators in a basis of spherical waves. The advantage of this approach is related to exploiting the chemical identity of the molecule, and to the simplicity to translate and rotate these t-matrices without performing a new multiple-scattering calculation for each configuration. FORTRAN-90 routines for rotating the resulting t-matrices using Wigner matrices are also provided.

Proton flux induced by free fatty acids across phospholipid bilayers: New evidences based on short-circuit measurements in planar lipid membranes

Free fatty acids (FFA) are important mediators of proton transport across membranes. However, information concerning the influence of the Structural features of both FFA and the membrane environment on the proton translocation mechanisms across phospholipid membranes is relatively scant. The effects of FFA chain length, unsaturation and membrane composition on proton transport have been addressed in this study by means of electrical measurements in planar lipid bilayers. Proton conductance (G(H)(+)) was calculated from open-circuit voltage and short-circuit current density measurements. We found that cis-unsaturated FFA caused a more pronounced effect on proton transport as compared to Saturated and trans-unsaturated FFA. Cholesterol and cardiolipin decreased membrane leak conductance. Cardiolipin also decreased proton conductance. These effects indicate a dual modulation of protein-independent proton transport by FFA: through a flip-flop mechanism and by modifying a proton diffusional pathway. Moreover the membrane phospholipid composition was shown to importantly affect both processes. (C) 2009 Elsevier Inc. All rights reserved.

Liquid crystalline cellulosic elastomers: free standing anisotropic films under stretching

The structure and local ordering of 1,6-hexamethylenediisocyanate-(acetoxypropy1) cellulose (HDI-APC) liquid crystalline elastomer thin films are investigated by using X-ray diffraction and scattering techniques. Optical microscopy and mechanical essays are performed to complement the investigation. The study is performed in films subjected or not to an uniaxial stress. Our results indicate that the film is constituted by a bundle of helicoidal fiber-like structure, where the cellobiose block spins around the axis of the fiber, like a string-structure in a smectic-like packing, with the pitch defined by a smectic-like layer. The fibers are in average perpendicular to the smectic-like planes. Without the stretch, these bundles are warped, only with a residual orientation along the casting direction. The stretch orients the bundles along it, increasing the smectic-like and the nematic-like ordering of the fibers. Under stress, the network of molecules which connects the cellobiose blocs and forms the cellulosic matrix tends to organize their links in a hexagonal-like structure with lattice parameter commensurate to the smectic-like structure.

Dispersion and uncertainty in multislit matter wave diffraction

We show that single and multislit experiments involving matter waves may be constructed to assess dispersively generated correlations between the position and momentum of a single free particle. These correlations give rise to position dependent phases which develop dynamically as a result of dispersion and may play an important role in the interference patterns. To the extent that initial transverse coherence is preserved throughout the proposed diffraction setup, such interference patterns are noticeably different from those of a classical dispersion free wave. (c) 2007 Published by Elsevier B.V.

Recrystallization textures in course grained low carbon and interstitial free steels

The microstructures and textures of coarse grained cold rolled, partially recrystallized and fully recrystallized low carbon and interstitial free steel were examined by optical microscopy, scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD). The recrystallization textures of the two grades are markedly different, with the low carbon steel having a predominantly Goss {11O}<OOl> texture and the interstitial free steel having a <1ll>/1ND texture with a strong {III }<112> component. One possible explanation for the texture difference is that less severe localization of flow during deformation of interstitial free steels causes less Goss nuclei to be generated. While some support for this view is provided by the results presented in this paper, the results suggest that another mechanism may be at least partially responsible. Examination of micro
shear bands on the surface of pre-polished samples showed that a higher proportion of micro shear bands remained active at high rolling reductions in the low carbon steel, compared with the interstitial free grade. Regions of Goss orientation within bands that have ceased to operate rotate to
near-{ III }<112> orientations with further deformation. Consequently, the recrystallization texture of coarse grained interstitial free steels can be rationalized by a reduction in the availability of Goss nuclei and an increase in the availability of {Ill }<112> nuclei due to a "Goss to {Ill }<112>" rotation within micro shear bands that have ceased to operate.

Dielectric characterization of conducting textiles using free space transmission measurements: accuracy and methods for improvement

The dielectric behaviour of in-situ polymerized thin polypyrrole (PPy) films on synthetic textile substrates were obtained in the 1–18 GHz region using free space transmission and reflection methods. The PPy/para-toluene-2-sulphonic acid (pTSA) coated fabrics exhibited an absorption dominated total shielding effectiveness (SE) of up to −7.34 dB, which corresponds to more than 80% of incident radiation. The permittivity response is significantly influenced by the changes in ambient conditions, sample size and diffraction around the sample. Mathematical diffraction removal, time-gating tools and high gain horns were utilized to improve the permittivity response. A narrow time-gate of 0.15 ns produced accurate response for frequencies above 6.7 GHz and the high gain horns further improved the response in the 7.5–18 GHz range. Errors between calculated and measured values of reflection were most commonly within 2%, indicating good accuracy of the method.

Electron back scattered diffraction (EBSD) characterization of warm rolled and accumulative roll bonding (ARB) processed ferrite

An interstitial free (IF) steel was severely deformed using accumulative roll bonding (ARB) process and warm rolling. The maximum equivalent strains for ARB and warm rolling were 4.8 and 4.0, respectively. The microstructure and micro-texture were studied using optical microscopy and scanning electron microscopy equipped with electron back scattered diffraction (EBSD). The grain size and misorientation obtained by both methods are in the same range. The microstructure in the ARB samples after 6 cycles is homogeneous, although a grain size gradient is observed at the layers close to the surface. The through thickness texture gradient in the ARB samples is different from the warm rolled samples. While a shear texture (⟨110⟩//rolling plane normal direction (ND)) at the surface and rolling texture at the center region is developed in the ARB  samples, the overall texture is weak. The warm rolled samples display a sharp rolling texture through the thickness with increasing the sharpness toward the center. These differences are attributed to the fact that the central region of ARB strip is comprised of material that was once at the surface. The ARB process  can suppress the formation of shear bands which are conventional at warm rolled IF steels. EBSD study on the sample with 6th cycle of ARB following the annealing at 750 ◦C verified a texture gradient through the thickness of the sheet. The shear orientations at the surface and at the quarter thickness layers can be identified even after annealing. The overall weak texture and existence of shear orientations make ARB processed samples unfavorable for sheet metal forming in compare with warm rolled samples.

Halogen-free chelated orthoborate ionic liquids and organic ionic plastic crystals

Five halogen-free orthoborate salts comprised of three different cations (cholinium, pyrrolidinium and imidazolium) and two orthoborate anions, bis(mandelato)borate and bis(salicylato)borate, were synthesised and characterised by DSC, X-ray diffraction and NMR. DSC measurements revealed that glass transition points of these orthoborate salts are in the temperature range from −18 to −2 °C. In addition, it was found that [EMPy][BScB] and [EMIm][BScB] salts have solid–solid phase transitions below their melting points, i.e. they exhibit typical features of plastic crystals. Salts of the bis(salicylato)borate anion [BScB]− have higher melting points compared with corresponding salts of the bis(mandelato)borate anion [BMB]−. Single crystal X-ray diffraction crystallography (for [Chol][BScB] crystals) and solid-state multinuclear (13C, 11B and 15N) NMR spectroscopy were employed for the structural characterisation of [Chol][BScB], [EMPy][BScB] and [EMIm][BScB], which are solids at room temperature: a strong interaction between [BScB]− anions and [Chol]+ cations was identified as (i) hydrogen bonding between OH of [Chol]+ and carbonyl groups of [BScB]− and (ii) as the inductive C–Hπ interaction. In the other salt, [EMIm][BScB], anions exhibit ππ stacking in combination with C–Hπ interactions with [EMIm]+ cations. These interactions were not identified in [EMPy][BScB] probably because of the lack of aromaticity in cations of the latter system. Our data on the formation of a lanthanum complex with bis(salicylato)borate in the liquid mixture of La3+(aq) with [Chol][BScB] suggest that this class of novel ILs can be potentially used in the extraction processes of metal ions of rare earth elements.

Asymmetric rolling of interstitial-free steel using differential roll diameters. Part I : mechanical properties and deformation textures

IF steel sheets were processed by conventional symmetric and asymmetric rolling (ASR) at ambient temperature. The asymmetry was introduced in a geometric way using differential roll diameters with a number of different ratios. The material strength was measured by tensile testing and the microstructure was analyzed by optical and transmission electron microscopy as well as electron backscatter diffraction (EBSD) analysis. Texture was also successfully measured by EBSD using large surface areas. Finite element (FE) simulations were carried out for multiple passes to obtain the strain distribution after rolling. From the FE results, the velocity gradient along selected flow lines was extracted and the evolution of the texture was simulated using polycrystal plasticity modeling. The best mechanical properties were obtained after ASR using a roll diameter ratio of 2. The textures appeared to be tilted up to 12 deg around the transverse direction, which were simulated with the FE-combined polycrystal plasticity modeling in good agreement with measurements. The simulation work revealed that the shear component introduced by ASR was about the same magnitude as the normal component of the rolling strain tensor.

Tuning the grade of graphene: Gamma ray irradiation of free-standing graphene oxide films in gaseous phase

A direct approach to functionalize and reduce pre-shaped graphene oxide 3D architectures is demonstrated by gamma ray irradiation in gaseous phase under analytical grade air, N2 or H2. The formation of radicals upon gamma ray irradiation is shown to lead to surface functionalization of the graphene oxide sheets. The reduction degree of graphene oxide, which can be controlled through varying the γ-ray total dose irradiation, leads to the synthesis of highly crystalline and near defect-free graphene based materials. The crystalline structure of the graphene oxide and γ-ray reduced graphene oxide was investigated by x-ray diffraction and Raman spectroscopy. The results reveal no noticeable changes in the size of sp2 graphitic structures for the range of tested gases and total exposure doses suggesting that the irradiation in gaseous phase does not damage the graphene crystalline domains. As confirmed by X-ray photoemission spectroscopy, the C/O ratio of γ-ray reduced graphene oxide is increasing from 2.37 for graphene oxide to 6.25 upon irradiation in hydrogen gas. The removal of oxygen atoms with this reduction process in hydrogen results in a sharp 400 times increase of the electrical conductivity of γ-ray reduced graphene oxide from 0.05 S cm-1 to as high as 23 S cm-1. A significant increase of the contact angle of the γ-ray reduced graphene oxide bucky-papers and weakened oxygen rich groups characteristic peaks across the Fourier transform infrared spectra further illustrate the efficacy of the γ-ray reduction process. A mechanism correlating the interaction between hydrogen radicals formed upon γ-ray irradiation of hydrogen gas and the oxygen rich groups on the surface of the graphene oxide bucky-papers is proposed, in order to contribute to the synthesis of reduced graphene materials through solution-free chemistry routes.

Anthropometric midarm measurements can detect systemic fat-free mass depletion in patients with chronic obstructive pulmonary disease

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Crystallization and X-ray diffraction data analysis of human deoxyhaemoglobin A(0) fully stripped of any anions

In this work, initial crystallographic studies of human haemoglobin (Hb) crystallized in isoionic and oxygen-free PEG solution are presented. Under these conditions, functional measurements of the O-2-linked binding of water molecules and release of protons have evidenced that Hb assumes an unforeseen new allosteric conformation. The determination of the high-resolution structure of the crystal of human deoxy-Hb fully stripped of anions may provide a structural explanation for the role of anions in the allosteric properties of Hb and, particularly, for the influence of chloride on the Bohr effect, the mechanism by which Hb oxygen affinity is regulated by pH. X-ray diffraction data were collected to 1.87 Angstrom resolution using a synchrotron-radiation source. Crystals belong to the space group P2(1)2(1)2 and preliminary analysis revealed the presence of one tetramer in the asymmetric unit. The structure is currently being refined using maximum-likelihood protocols.