Small Angle Scattering data analysis for dense polydisperse systems: the FLAC program

FLAC is a program to calculate the small-angle neutron scattering intensity of highly packed polydisperse systems of neutral or charged hard spheres within the Percus-Yevick and the Mean Spherical Approximation closures, respectively. The polydisperse system is defined by a size distribution function and the macro-particles have hard sphere radii which may differ from the size of their scattering cores. With FLAC, one can either simulate scattering intensities or fit experimental small angle neutron scattering data. In output scattering intensities, structure factors and pair correlation functions are provided. Smearing effects due to instrumental resolution, vertical slit, primary beam width and multiple scattering effects are also included on the basis of the existing theories. Possible form factors are those of filled or two-shell spheres.Comment: 18 pages, 1 figure, uses elsart.st

Evidence for two disparate spin dynamic regimes within Fe-substituted La0.7 Pb0.3 (Mn1-x Fex) O3 (0≤x≤0.2) colossal magnetoresistive manganites: Neutron spin-echo measurements

10 págs.; 7 figs.; 1 tab. ; PACS number s : 75.25. z, 75.30.Ds, 75.40.Gb, 75.47.GkThe spin dynamics of substituted colossal magnetoresistive (CMR) manganites of general formula La0.7 Pb0.3 (Mn1-x Fex) O3, 0≤x≤0.2 is investigated by means of neutron spin-echo measurements. Substitution of Mn by Fe leads to a strong decrease of the temperature of macroscopic magnetic long-range ordering with a concomitant enhancement of the CMR effect. For x=0.2, a long-range-ordered state is not achieved as a result of the increase in antiferromagnetic interactions brought forward by Fe+3 -Mn couplings. The results display two relaxations having well separated decay constants. A fast process with a relaxation time of about 10 ps within the paramagnetic phase is found for all compositions. It shows a remarkably strong dependence with temperature and sample composition as the apparent activation energy for spin diffusion as well as the preexponential term exemplify. The physical origin of such a fast relaxation is assigned to heavily damped or overdamped spin waves (spin diffusion) on the basis of some signatures of excitations having finite frequencies found for the parent compound La0.7 Pb0.3 Mn O3 at temperatures just below Tc, together with preliminary data on the effect of Fe doping on the stiffness constant. A slower relaxation is present for all compositions. Its temperature dependence follows the behavior of the macroscopic magnetization, and its intensity grows within the ordered ferromagnetic state. Its physical origin is ascribed to collective reorientation of nanoscale ferromagnetic domains on the basis of the wave-vector dependence of its relaxation rate and amplitude. © 2007 The American Physical Society.J.G. and J.M.B. thank the Spanish Ministerio de Educacion y Ciencia for financial support under research Grant No. MAT2005-0686-C04-03. F.J.B. and P.R. acknowledge financial support from the European Commission through NMI3 to carry out preliminary measurements at the FZJ facilities.Peer Reviewe

Neutron macromolecular crystallography at the FRM IIThe neutron single crystal diffractometer BIODIFF

The research reactor Heinz Maier-Leibnitz (FRM II) is a modern high flux neutron source which feeds at the present 27 state of the art instruments. The newly build neutron single crystal diffractometer BIODIFF is especially designed to collect data from crystals with large unit cells. The main field of application is the structure analysis of proteins, especially the determination of hydrogen atom positions. BIODIFF is a joint project of the Forschungszentrum Jülich (FZJ/JCNS) and the Forschungs-Neutronenquelle Heinz Maier-Leibnitz (FRM II). Typical scientific questions addressed are the determination of protonation states of amino acid side chains and the characterization of the hydrogen bonding network between the protein and an inhibitor or substrate. BIODIFF is designed as a monochromatic instrument. By using a highly orientated pyrolytic graphite monochromator (PG002) the diffractometer is able to operate in the wavelength range of 2.4 Å to about 5.6 Å. Contaminations of higher order wavelengths are removed by a neutron velocity selector. To cover a large solid angle and thus to minimize the data collection time the main detector of BIODIFF consists of a neutron imaging plate system in a cylindrical geometry. A Li/ZnS scintillator CCD camera is available for additional detection abilities. The main advantage of BIODIFF is the possibility to adapt the wavelength to the size of the unit cell of the sample crystal while operating with a clean monochromatic beam that keeps the background level low. BIODFF is equipped with a standard Oxford Cryosystem “Cryostream 700+” which allows measurements in the temperature regime from 90K up to 500K

Molecular observation of contour-length fluctuations limiting topological confinement in polymer melts

In order to study the mechanisms limiting the topological chain confinement in polymer melts, we have performed neutron-spin-echo investigations of the single-chain dynamic-structure factor from polyethylene melts over a large range of chain lengths. While at high molecular weight the reptation model is corroborated, a systematic loosening of the confinement with decreasing chain length is found. The dynamic-structure factors are quantitatively described by the effect of contour-length fluctuations on the confining tube, establishing this mechanism on a molecular level in space and time

Fractal diffusion in high temperature polymer electrolyte fuel cell membranes

© 2018 Author(s). The performance of fuel cells depends largely on the proton diffusion in the proton conducting membrane, the core of a fuel cell. High temperature polymer electrolyte fuel cells are based on a polymer membrane swollen with phosphoric acid as the electrolyte, where proton conduction takes place. We studied the proton diffusion in such membranes with neutron scattering techniques which are especially sensitive to the proton contribution. Time of flight spectroscopy and backscattering spectroscopy have been combined to cover a broad dynamic range. In order to selectively observe the diffusion of protons potentially contributing to the ion conductivity, two samples were prepared, where in one of the samples the phosphoric acid was used with hydrogen replaced by deuterium. The scattering data from the two samples were subtracted in a suitable way after measurement. Thereby subdiffusive behavior of the proton diffusion has been observed and interpreted in terms of a model of fractal diffusion. For this purpose, a scattering function for fractal diffusion has been developed. The fractal diffusion dimension dw and the Hausdorff dimension df have been determined on the length scales covered in the neutron scattering experiments

Statistical Mechanics of Vacancy and Interstitial Strings in Hexagonal Columnar Crystals

Columnar crystals contain defects in the form of vacancy/interstitial loops or strings of vacancies and interstitials bounded by column ``heads'' and ``tails''. These defect strings are oriented by the columnar lattice and can change size and shape by movement of the ends and forming kinks along the length. Hence an analysis in terms of directed living polymers is appropriate to study their size and shape distribution, volume fraction, etc. If the entropy of transverse fluctuations overcomes the string line tension in the crystalline phase, a string proliferation transition occurs, leading to a supersolid phase. We estimate the wandering entropy and examine the behaviour in the transition regime. We also calculate numerically the line tension of various species of vacancies and interstitials in a triangular lattice for power-law potentials as well as for a modified Bessel function interaction between columns as occurs in the case of flux lines in type-II superconductors or long polyelectrolytes in an ionic solution. We find that the centered interstitial is the lowest energy defect for a very wide range of interactions; the symmetric vacancy is preferred only for extremely short interaction ranges.Comment: 22 pages (revtex), 15 figures (encapsulated postscript

The Cyclostratigraphy Intercomparison Project (CIP): consistency, merits and pitfalls

Cyclostratigraphy is an important tool for understanding astronomical climate forcing and reading geological time in sedimentary sequences, provided that an imprint of insolation variations caused by Earth’s orbital eccentricity, obliquity and/or precession is preserved (Milankovitch forcing). Numerous stratigraphic and paleoclimate studies have applied cyclostratigraphy, but the robustness of the methodology and its dependence on the investigator have not been systematically evaluated. We developed the Cyclostratigraphy Intercomparison Project (CIP) to assess the robustness of cyclostratigraphic methods using an experimental design of three artificial cyclostratigraphic case studies with known input parameters. Each case study is designed to address specific challenges that are relevant to cyclostratigraphy. Case 1 represents an offshore research vessel environment, as only a drill-core photo and the approximate position of a late Miocene stage boundary are available for analysis. In Case 2, the Pleistocene proxy record displays clear nonlinear cyclical patterns and the interpretation is complicated by the presence of a hiatus. Case 3 represents a Late Devonian proxy record with a low signal-to-noise ratio with no specific theoretical astronomical solution available for this age. Each case was analyzed by a test group of 17-20 participants, with varying experience levels, methodological preferences and dedicated analysis time. During the CIP 2018 meeting in Brussels, Belgium, the ensuing analyses and discussion demonstrated that most participants did not arrive at a perfect solution, which may be partly explained by the limited amount of time spent on the exercises (∼4.5 hours per case). However, in all three cases, the median solution of all submitted analyses accurately approached the correct result and several participants obtained the exact correct answers. Interestingly, systematically better performances were obtained for cases that represented the data type and stratigraphic age that were closest to the individual participants’ experience. This experiment demonstrates that cyclostratigraphy is a powerful tool for deciphering time in sedimentary successions and, importantly, that it is a trainable skill. Finally, we emphasize the importance of an integrated stratigraphic approach and provide flexible guidelines on what good practices in cyclostratigraphy should include. Our case studies provide valuable insight into current common practices in cyclostratigraphy, their potential merits and pitfalls. Our work does not provide a quantitative measure of reliability and uncertainty of cyclostratigraphy, but rather constitutes a starting point for further discussions on how to move the maturing field of cyclostratigraphy forward