Search results for "Note"
showing 10 items of 10709 documents
Ferroelastic Fingerprints in Methylammonium Lead Iodide Perovskite
2016
Methylammonium lead iodide (MAPbI3) perovskite shows an outstanding performance in photovoltaic devices. However, certain material properties, especially the possible ferroic behavior, remain unclear. We observed distinct nanoscale periodic domains in the piezoresponse of MAPbI3(Cl) grains. The structure and the orientation of these striped domains indicate ferroelasticity as their origin. By correlating vertical and lateral piezoresponse force microscopy experiments performed at different sample orientations with X-ray diffraction, the preferred domain orientation is suggested to be the a1–a2-phase. The observation of these ferroelastic fingerprints appears to strongly depend on the film t…
Microscopic evidence of a flat melting curve of tantalum
2010
International audience; New data on the high-pressure melting curve of Ta up to 48GPa are reported. Evidence of melting from changes in sample texture was found in five different experiments using scanning electron microscopy. The obtained melting temperatures are in excellent agreement with earlier measurements using x-ray diffraction or the laser-speckled method but are in contrast with several theoretical calculations. The results are also compared with shock-wave data. These findings are of geophysical relevance because they confirm the validity of earlier experimental techniques that resulted in low melting slopes of the transition metals measured in the diamond-anvil cell, including i…
Using FOCUS to solve zeolite structures from three-dimensional electron diffraction data
2013
The programFOCUS[Grosse-Kunstleve, McCusker & Baerlocher (1997).J. Appl. Cryst.30, 985–995] was originally developed to solve zeolite structures from X-ray powder diffraction data. It uses zeolite-specific chemical information (three-dimensional 4-connected framework structure with known bond distances and angles) to supplement the diffraction data. In this way, it is possible to compensate, at least in part, for the ambiguity of the reflection intensities resulting from reflection overlap, and the program has proven to be quite successful. Recently, advances in electron microscopy have led to the development of automated diffraction tomography (ADT) and rotation electron diffraction (R…
Transfer matrix method applied to the parallel assembly of sound absorbing materials
2013
International audience; The transfer matrix method (TMM) is used conventionally to predict the acoustic properties of laterally infinite homogeneous layers assembled in series to form a multilayer. In this work, a parallel assembly process of transfer matrices is used to model heterogeneous materials such as patchworks, acoustic mosaics, or a collection of acoustic elements in parallel. In this method, it is assumed that each parallel element can be modeled by a 2 × 2 transfer matrix, and no diffusion exists between elements. The resulting transfer matrix of the parallel assembly is also a 2 × 2 matrix that can be assembled in series with the classical TMM. The method is validated by compar…
Diffusion of small molecules in edible films: Effect of water and interactions between diffusant and biopolymer
2008
Mass transfers of various molecules in multiphasic food products lead to quality modification and thus require the use of edible films or coatings in-between the foodstuff. Consequently, it is important to assess the barrier properties and efficiencies of edible films as well as to determine the diffusivities of the migrants. Translational diffusion of a reference molecule such as fluorescein, determined by the fluorescence recovery after photobleaching (FRAP) method, displays a threshold of a critical water content inducing an increase of the molecular mobility, and demonstrates that multiple populations of a single molecular specie can be involved in different diffusion kinetics. Further …
Thermal effects during adsorption of n-butane on a slilicalite-1 membrane. A non-equilibrium molecular dynamics study
2007
Abstract Non-equilibrium molecular dynamic (NEMD) simulations have been used to study the kinetics of adsorption of n-butane molecules in a silicalite membrane. We have chosen this simple well-known process to demonstrate that the process is characterized by two stages, both non-isothermal. In the first stage the large chemical driving force leads to a rapid uptake of n-butane in all the membrane and a simultaneous increase in the membrane temperature, explained by the large enthalpy of adsorption, Δ H = − 61.6 kJ / mol butane. A diffusion coefficient for transport across the external surface layer is calculated from the relaxation time; a value of 3.4 × 10 −9 m 2 / s is found. During the a…
Thermal Diffusion and Partial Molar Enthalpy Variations of n-Butane in Silicalite-1
2008
International audience; We report for the first time the heat of transfer and the Soret coefficient for n-butane in silicalite-1. The heat of transfer was typically 10 kJ/mol. The Soret coefficient was typically 0.006 K−1 at 360 K. Both varied with the temperature and the concentration. The thermal conductivity of the crystal with butane adsorbed was 1.46 ±0.07 W/Km. Literature values of the isosteric enthalpy of adsorption, the concentration at saturation, and the diffusion coefficients were reproduced. Non-equilibrium molecular dynamics simulations were used to find these results, and a modified heat exchange algorithm, Soft-HEX, was developed for the purpose. Enthalpies of butane were al…
Colossal barocaloric effects in the complex hydride Li$_{2}$B$_{12}$H$_{12}$
2021
Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. Solid-state cooling exploits the thermal response of caloric materials to external fields and represents a promising alternative to current refrigeration methods. However, most of the caloric materials known to date present relatively small adiabatic temperature changes ($|\Delta T| \sim 1$ K) and/or limiting irreversibility issues resulting from significant phase-transition hysteresis. Here, we predict the existence of colossal barocaloric effects (isothermal entropy changes of $|\Delta S| \sim 100$ JK$^{-1}…
Efficiency range of the Belousov-Zhabotinsky reaction to induce the self-organization of transient bonds in metallo-supramolecular polymeric systems.
2020
The periodic change of the oxidation state of the metal catalyst in the oscillating Belousov-Zhabotinsky (BZ) reaction has been reported to establish a periodic organization of metallo-supramolecular bonds in polymeric systems, which results in autonomous viscosity oscillations. To appraise the possible extent of quantitative control on the viscosity oscillation features, we assess how the kinetics of the BZ reaction affects the periodic self-organization of the metal-ligand coordination, and vice versa. Our model system includes mono-, bis-, and tetra-functional polyethyleneglycol (PEG) precursors end grafted with terpyridine ligands that are complexed with ruthenium ions, which oscillate …
Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene
2016
Nucleation of homo- (Ni, Pd, Re, Pt) and heterometallic (Ni–Pd, Re–Pt) clusters on monovacancy sites of a graphene sheet has been investigated by means of periodic density functional theory calculations. It is shown that a vacant site in graphene is an effective nucleation center for both the monometallic and bimetallic clusters, whose characteristics are described in terms of structural distortions, nucleation energetics, affinities between different metal atoms, metal–carbon interactions, and ease of diffusion of metal atoms on graphene.