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ILL
Grenoble, France

Bruno G.,Corning Inc. | Efremov A.M.,Corning Inc. | An C.P.,Corning Inc. | Wheaton B.R.,Corning Inc. | Hughes D.J.,ILL
Journal of Materials Science | Year: 2012

Following previous study on non-microcracked porous ceramics (SiC and alumina), we studied the micro and macrostrain response of honeycomb porous microcracked ceramics under applied uniaxial compressive stress. Cordierites of different porosities were compared. Both macroscopic and microscopic strains were measured, by extensometry and neutron diffraction, respectively. Lattice strains were determined using a single diffraction peak (steady-state neutron source) in both the axial and the transverse sample directions. Complementarily, we measured the macroscopic Young's modulus of these materials as a function of temperature, at zero load, using high-temperature laser ultrasound spectroscopy. This allowed having a non-microcracked reference state for all the materials investigated. Confirming our previous study, we observed that macrostrain relaxation occurs at constant load, which is not observed in non-microcracked compounds, such as SiC. This relaxation effect increases as a function of porosity. Moreover, we generally observed a linear dependence of the diffraction modulus on porosity. However, for low and very high applied stress, the lattice strain behavior versus stress seems to be influenced by microcracking and shows considerable strain release, as already observed in other porous microcracked ceramics. We extended to microcracked porous ceramics (cordierite) the macro to microstrain and stress relations previously developed for non-microcracked ceramics, making use of the integrity factor (IF) model. Using the whole set of data available, the IF could also be calculated as a function of applied stress. It was confirmed that highly porous microcracked materials have great potential to become stiffer and more connected. © 2012 Springer Science+Business Media, LLC. Source


Schiro G.,University of Palermo | Caronna C.,SLAC | Natali F.,CNR Institute of Materials | Koza M.M.,ILL | Cupane A.,University of Palermo
Journal of Physical Chemistry Letters | Year: 2011

We give experimental evidence that the main features of protein dynamics revealed by neutron scattering, i.e., the "protein dynamical transition" and the "boson peak", do not need the protein polypeptide chain. We show that a rapid increase of hydrogen atoms fluctuations at about 220 K, analogous to the one observed in hydrated myoglobin powders, is also observed in a hydrated amino acids mixture with the chemical composition of myoglobin but lacking the polypeptide chain; in agreement with the protein behavior, the transition is abolished in the dry mixture. Further, an excess of low-frequency vibrational modes around 3 meV, typically observed in protein powders, is also observed in our mixture. Our results confirm that the dynamical transition is a water-driven onset and indicate that it mainly involves the amino acid side chains. Taking together the present data and recent results on the dynamics of a protein in denatured conformation and on the activity of dehydrated proteins, it can be concluded that the "protein dynamical transition" is neither a necessary nor a sufficient condition for active protein conformation and function. © 2011 American Chemical Society. Source


Racys D.T.,University of Bristol | Eastoe J.,University of Bristol | Norrby P.-O.,Astrazeneca | Norrby P.-O.,Gothenburg University | And 3 more authors.
Chemical Science | Year: 2015

Under optimised conditions, the Trost modular ligand (TML) series induces high levels of asymmetric induction in an extraordinarily wide range of reactions involving palladium π-allyl intermediates. Prior mechanistic investigations into reactions involving Pd-η3-C6H9 intermediates have focussed on the monomeric 13-membered ring formed via P,P-chelation of the ligand to Pd. However, it is also recognised that ring-opening oligomerisation provides a pool of high nuclearity Pd-η3-C6H9 species that, by affording a low level, or even the opposite sense, of asymmetric induction relative to the mononuclear species, are responsible for a reduction in selectivity under non-optimised conditions. Herein we describe an investigation by NMR spectroscopy, molecular mechanics, molecular dynamics, and small-angle neutron scattering (SANS), of a Pd-η3-C6H9 cation bearing the 1,2-diaminocyclohexane TML ligand (2). Using both nondeuterated and perdeuterated (D47) isotopologues of the resulting complexes ([1]+), we show that a two-stage oligomerisation-aggregation process forms self assembled cylindrical aggregates of very high nuclearity (up to 56 Pd centres). We also investigate how concentration, solvent and counter-anion all modulate the extent of oligomerisation. © 2015 The Royal Society of Chemistry. Source


Bruno G.,Corning Inc. | Efremov A.M.,Corning Inc. | Levandovskiy A.N.,Corning Inc. | Pozdnyakova I.,French National Center for Scientific Research | And 2 more authors.
Materials Science Forum | Year: 2010

In this study, the mechanical behavior of porous thermally microcracked ceramics has been compared with that of solely porous materials, under compressive applied stress. The different aspects of the micro and macroscopic stress-strain curves have been inserted into a coherent analytical model and compared with finite element modeling calculations. The agreement between experiments and models is very good. It is shown that mechanical microcracking, as opposed to thermal, introduces an irreversible aspect in the deformation mechanisms of porous ceramics. In this concern, mechanical loads differentiate themselves from thermal cycling. This leads for instance to a change of the Young's modulus as a function of applied load, which qualifies those materials as visco-elastic. © (2010) Trans Tech Publications. Source


Neutron spectroscopy provides experimental data on time-dependent trajectories, which can be directly compared to molecular dynamics simulations. Its importance in helping us to understand biological macromolecules at a molecular level is demonstrated by the results of a literature survey over the last two to three decades. Around 300 articles in refereed journals relate to neutron scattering studies of biological macromolecular dynamics, and the results of the survey are presented here. The scope of the publications ranges from the general physics of protein and solvent dynamics, to the biologically relevant dynamics-function relationships in live cells. As a result of the survey we are currently setting up a neutron Dynamics Data Bank (nDDB) with the aim to make the neutron data on biological systems widely available. This will benefit, in particular, the MD simulation community to validate and improve their force fields. The aim of the database is to expose and give easy access to a body of experimental data to the scientific community. The database will be populated with as much of the existing data as possible. In the future it will give value, as part of a bigger whole, to high throughput data, as well as more detailed studies. A range and volume of experimental data will be of interest in determining how quantitatively MD simulations can reproduce trends across a range of systems and to what extent such trends may depend on sample preparation and data reduction and analysis methods. In this context, we strongly encourage researchers in the field to deposit their data in the nDDB. Source

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