dataesr/scientific-paragraphs-categorization huggingface dataset:
The energy was then converted to photoelectrons kinetic energy (k-space) by assigning the ionization energy of the Ag K-edge to the first inflection point of the absorption edge. To perform EXAFS analyses, k 3 -weighted χ(k) were Fourier-transformed between 2. 0 and 9. 2 Å -1 using a Kaiser-Bessel window function. The spectra were fitted using the WinXAS software  24  as well. The scattering paths were calculated by FEFF 8. 2  25, 26  based on the structure of Ag-levyne. 18 The amplitude reduction factor (S 0 2 ) was fixed to 0. 9. For all scattering paths, a global phase shift ΔE 0 was fitted and the Debye-Waller factor was constrained from 0. 001 to 0. 01 Å 2. The evolution of EXAFS spectra as a function of temperature was analyzed by principal component analysis (PCA)  27  and iterative target transformation factor analysis (ITFA) using the software package ITFA.
28, 29. 3. 1. Calculations of Theoretical XAFS Spectra. Theoretical χ(k) functions were calculated based on the atomic configuration from ab initio molecular dynamic simulations of Ag-LEV performed in our previous study (model of Ag-levyne with 2H 2 O). 18 The calculations were extended to 30 ps and the data were collected from a 16 ps long MD trajectory followed by 14 ps equilibration time. This trajectory represents the equilibrium thermal motion of atoms in the structure at RT conditions. The details of the simulation and the modeling parameters are provided in Supporting Information Section S2. Theoretical extended X-ray absorption fine structure (EXAFS) spectra were obtained using 130 consecutive MD snapshots separated by 125 fs interval. EXAFS spectra for each Ag scattering atom in the supercell were calculated using FEFF 8.
The structural model was taken from experimental diffraction data  18  using a unit cell containing 12 Ag, 3K, 15 Al, 39 Si, 136 O, and 56 H. EXAFS spectra were calculated for each Ag position in the unit cell using FEFF 8. 40 software. 25, 26  RESULTS AND DISCUSSION 3. 1. Structural Modifications upon Heating. All structural refinements failed to locate all Ag ions per unit cell predicted by the chemical composition. 18  A lack of approximately 25% of Ag apfu was already reported  18  for the structure of Ag-LEV measured at RT. This lack was justified because of the strong disorder of EF cations. Thus, it is not surprising that with an increase temperature and a further decrease of reflection intensity, the amount of missing Ag became even more pronounced (refined chemical composition in Table  1 ).
The X-ray beam (E = 70 keV, λ = 0. 1771 nm) was set to pass through the bottom of a poly(methyl methacrylate) (PMMA) reaction vessel. The exposure time was set to 4 s, and a waiting time was added to match the 5 s interval between consecutive frames. Diffraction data were collected on a Dectris Pilatus3 X CdTe 2 M detector positioned 730 mm from the sample. We performed radial integration of the raw diffraction images with an ESRF in-house MATLAB script. Raman spectroscopy employed a portable Raman system with a PD-LD (now Necsel) BlueBox laser source having an excitation wavelength of 785 nm and an OceanOptics (now OceanInsight) Maya2000Pro spectrometer coupled with a B&W-Tek fiber optic BAC102 probe. The position of the probe was about 0. 8 cm from the bottom of the vessel. Raman spectra were collected every 10 s with an acquisition time of 500 ms and a sum of 20 scans for each spectrum.
As milling vessels, 14 mL PMMA vessels with two 5 mm tungsten carbide (WC) balls (each weighing 1. 4 g) were used. The reactants were milled in a 1:1 stoichiometric ratio, and we have kept the total mass of the reaction mixture to 250 mg, adjusting the masses of reactants with different molecular weights. During weighing, vessels were wrapped with aluminum foil to minimize their exposure to light, which was removed after the vessel was mounted onto the ball mill. Light was switched off in the experimental hutch during milling, and the sample may have experienced only minimal exposure to light, except for the Raman laser beam. The ambient temperature in the experimental hutch was 21 °C. Experiments were typically reproduced three times. Quantitative Rietveld Analysis. This analysis was performed in an automated fashion in the command-line version of the program Topas, usually starting from the same input file for each diffraction pattern.
Parameters that were refined included coefficients of the shifted Chebyshev polynomial for background description and parameters describing the peak shape and size: Lorentzian and Gaussian full widths at half-maximum, zero shift, and unit cell parameters. Crystal structure models for reactants and products were checked against the Inorganic Crystal Structure Database (ICSD) or the Crystallography Open Database (COD). Atomic coordinates of the structure models were not refined. For AgNO 3 the ICSD entry 1685 was used. ICSD entries 18189 and 26910 were used for NaCl and NaBr, respectively. Crystal structure models of NaNO 3 polymorphs were taken from the ICSD entry 2865 for the ordered polymorph and from the ICSD entry 180920 for the disordered polymorph. For AgCl, AgBr, and AgI, ICSD entries 64734, 65061 and 56552, respectively, were used.
Analysis of Raman Spectra. This analysis was performed in MATLAB using in-house scripts. Raman spectra were truncated to the region 1100-765 cm -1 and were baseline-corrected using the asymmetric least-squares (ALS) algorithm. 82 Data were normalized by dividing all spectrum data points with the intensity of the peak at 812 cm -1 , which belongs to the PMMA reaction vessel. To fit the intensities of Raman peaks at 1046 and 1070 cm -1 , we selected the 1085-1025 cm -1 spectral range (Figure  S2 ) that was fitted using two Gaussian functions of the general form f x Ae O ( ) x x c ( )/ 0 2 = + -[ - ] where A is the band intensity, x 0 is the peak position, c is the bandwidth, and O is the linear offset. Density Functional Theory Calculations. These calculations were performed with the plane-wave basis set code VASP.
■ ACKNOWLEDGMENTS We thank  Dr. Krunoslav Uzǎrevićand Dr. Martina Tireli  for assistance and discussion. We are grateful to the  Ruđer BosǩovićInstitute  for financial support and to the  ESRF  for beamtime. S. L. is supported by the  Croatian Science foundation. This work was supported by the  COST Action CA18112 -Mechanochemistry for Sustainable Industry  and in part by the  Croatian Science Foundation  (Grant No. 4744 ). I. L. acknowledges support from the  European Union  through the  European Regional Development Fund within the Competitiveness and Cohesion Operational Programme  (Grant No. KK. 01. 1. 1. 06 ).
Acknowledgement This work was supported by the  Region Pays de la Loire  ( Chaire Connect Talent ODE ) from French side; and the  Ubbo-Emmius Fund 2015 from University of Groningen  and the start-up package in the area of green chemistry and technology (for Jun Yue) from the  Netherlands ' side. For their permission to reproduce the figures, we thank the  ACS (Figs. 4a and6),  John Wiley  and Sons (Figs. 4b and15c) and Elsevier (Figs. 4c, 5f and 5g, h, 7 and 11 and 12a and b, 13b and c, Figs. 13d, 14a and 14b, 15b, 15c and 15d, 16b and 16c, 17b and 17c, d).
ACKNOWLEDGMENTS V. P. N. and A. F. would like to acknowledge the financial support (doctoral fellowship for V. P. N. ) and access to infrastructure by  Rhein-Waal university of Applied Sciences, Kleve, Germany. S. P. thanks the  Graduate School "Leipzig School of Natural Sciences -Building with Molecules and Nano-objects" (BuildMoNa) ,  Leipzig University, Leipzig ,  Germany , and  UGC India (Dr. D. S. Kothari Post Doctoral Fellowship Scheme)  for financial support.
This work therefore offers distinct evidence that the elastic distortion is more important than point defect accumulation in determining the phase boundary conduction properties in mixed-phase BiFeO 3. The complexity of electrical conductivity in domain walls in BiFeO 3 (and in ferroics in general) is as multifaceted as ever. Various inuences such as point defect accumulation, octahedral rotations, magnetic interactions and electrostatic discontinuities are thought to be possible mechanisms at play,  [1] [2] [3] [4] [5] [6] [7] [8]  either alone or in combination. The research area of domain wall conductivity is currently ourishing and the view that domain walls offer exciting prospects in terms of engineering systems in which the domain walls act as distinct identities to the domains which they separate is now widely accepted.
e. matching the c/a ratios to the experimental data of Fig. 3 ). If the alterations in the unit cells in the R 0 and T 0 phases of the stress-written region are greater than those seen in the as-   out-of-plane (3 yy ) strain in the as-grown and stress-induced microstructures. From these measurements, we calculated the strain gradient vectors. Fig. 5 (a) and (b) show the strain gradient vectors mapped across the as-grown and stress-induced regions presented earlier in Fig. 3 ; the c/a ratio maps are under-laid behind the equivalent strain gradient vector maps for comparison. We observe that the strain gradient magnitudes (size of arrows) are similar, but the regions over which they exist are much more extensive in the stress-induced regions; this is perhaps most obvious in the higher magnication maps (Fig.
Acknowledgements K. M. H. and M. A. would like to acknowledge support from the  EPSRC  through grant no. 1357612. A. K. would like to acknowledge EPSRC support through grant no. EP/N018389/1. K. M. H. and M. A. would like to acknowledge support from  ESTEEM2  for funding the experiments carried out at  ER-C, Juelich. K. M. H. and M. A. would like to thank  N. A. Spaldin  and  A. Hatt  for fruitful scientic discussions and for providing the crystal structures used for the EELS simulations in this work.
45% of elongation at break were used for all the fabrics. Each multilayer 3D warp interlock fabric also involved five weft layers. Also, 48 ends/cm/panel and 50 picks/cm/panel yarn densities were used in the warp and weft directions respectively, when manufacturing the fabrics. The theoretical fabric weight was computed as 970 g/m 2 for all fabric structures. The average fabric thickness was measured as 1. 42, 1. 44, 1. 52, and 1. 63 mm for variants A, B, C, and D, respectively. Such thickness variation among fabrics arises due to the interlacing behavior of each weft layer by the different binding warp yarns. Commercially available software, TexGen ® and WiseTex ® , were used to develop the 3D geometric and weave peg plans of the fabrics, respectively. The fabricated multilayer fabrics were then woven by using a modified semi-automatic ARM dobby loom.
The ARM dobby loom (with a 50 cm width) was designed with an adapted warp beam creel to properly accommodate up to 24 warp beams and can produce all kinds of 3D warp interlock fabrics. It also has a yarn guiding system to separate, accommodate, and guide warp yarn ends before weaving head sections, as shown in Figure  3. Commercially available software, TexGen ® and WiseTex ® , were used to develop the 3D geometric and weave peg plans of the fabrics, respectively. The fabricated multilayer fabrics were then woven by using a modified semi-automatic ARM dobby loom. The ARM dobby loom (with a 50 cm width) was designed with an adapted warp beam creel to properly accommodate up to 24 warp beams and can produce all kinds of 3D warp interlock fabrics. It also has a yarn guiding system to separate, accommodate, and guide warp yarn ends before weaving head sections, as shown in Figure  3.
For each test, forces vs. deformation values with time duration were automatically recorded for all samples. Moreover, the tensile testing machine was also checked after each test so as to achieve accurate results by avoiding slippage between the sample and the clamp. The average tensile properties of the samples in the weft and warp directions were then analyzed using the extracted data during the test. To determine the effect of the warp yarn ratio on the breaking strength and elongation of 3D warp interlock fabrics, the measurement results obtained from the tests were analyzed and evaluated.
Funding: This research was funded by the  European Erasmus Mundus Program  as part of the  Sustainable Management and Design for Textiles (SMDTex)  Project, project number SMDTex-2016-6, and the APC was funded by  National Natural Science Foundation of China  (Grant Number:  61906129 ),  China Postdoctoral Science Foundation  (Grant Number:  2019M661929 ),  Jiangsu Province Postdoctoral Science Foundation  (Grant Number  2019Z285 ), and the  Scientific Research Project of Fiber Materials and Products for Emergency Protection and Public Safety  supported by the  National Advanced Functional Fiber Innovation Center  (Grant Number:  2020-fx010036 ) and Third- Phase Priority Academic Program Development of Jiangsu Higher Education Institutions  [PAPD].
ACKNOWLEDGMENTS Authors express their deep gratitude to the medical care personnel during the Covid-19 pandemic. We acknowledge continuous support for the  TI  project at Oxford from the  John Fell Fund  ( Oxford University Press ), the synchrotron facilities  Diamond Light Source, ALS, BESSYII, ALBA , and the  ESRF  and the neutron sources ISIS and ILL for beamtime leading to the reported insights. A. I. F. acknowledges funding from the  European Union 's  Horizon 2020 research and innovation program  under the  Marie Sk lodowska-Curie  grant agreement No. 796925.
Microstructure analysis and mechanical properties The microstructure of the sintered samples was investigated by means of EBSD. For the sake of accuracy, at least 1000 grains were covered for each sample with a step size ensuring more than 4 points per grain along a given direction. For an optimal surface condition, samples were first mechanically polished with SiC paper and afterwards electropolished using a solution of perchloric acid, 2-butoxyethanol and ethanol at a voltage of 24 V. The TSL OIM® analysis software was used to estimate average grain size, grain boundary character distribution (GBCD), grain orientation spread (GOS), and to study the crystallographic microtexture of the sintered specimens from their pole figures. Brandon's criterion  [43]  was used for coincidence site lattice (CSL) fraction determinations, which were calculated on a number basis.
The measurement of GNDs by EBSD is gaining popularity as a useful tool for dislocation quantification to analyse big surfaces of the microstructure, as compared to TEM observations  [69, 70]. It enables a minimum GND density of about 2x10 12 m -2 to be measured with a better sensitivity at low plastic strain levels  [71]. GND densities are calculated from the local misorientations inside a grain and using the algorithm already implemented in OIM 8 software. In the present study, a higher density of GNDs is observed in samples prepared from BM powders. ρGND is also higher for sample 5 than for bulk specimens obtained by casting and careful annealing that display the same grain size (ρGND = 3-4x10 12 m -2 )  [71]. A plastic deformation in tension of 0. 08 is needed in cast nickel to obtain the same range of GND density as sample 5, indicating some residual deformation from the applied pressure during sintering.
Such arange of structures is uncommon for any single polymer composition, and in this case the effect of varying the spatial distribution of hydrophobic and hydrophilic units is particularly apparent. This sample was further investigated using small angle neutron scattering at pH 10, 7, 5a nd 4. Ther esults,s hown in Figure  4 , indicated a1 0 3 -fold increase of the molar mass of the self-assemblies going from pH 10 to pH 4a saconsequence of the morphological transition and concomitant increase of the number of copolymer chains in each self-assembly (see inset Figure  4 ). Interestingly,t he scattering data at pH 10 and 7p resented  ap lateau at low qv alues indicating small quasi spherical nano-objects. For pH 5and 4, at low q, the scattering intensity I(q) was proportional to q À1 and q À2 respectively and indicated the presence of cylindrical and lamellar species.
Acknowledgements This research was financially supported by the  ASYMCOPO  Project, an international collaborative research project of the  Deutsche Forschungsgemeinschaft (DFG,Germany)  and the  Agence Nationale de la Recherche  ( ANR, France );D  FG  project: GU1685/1-1  (J. Z. ,J. U. , C. G. S. and  U. S. S. ) and  ANR  project:A NR- 15-CE08-0039  (S. H. ). C. G. S. ,J. U. , S. H. and  U. S. S. thank the Collaborative Research Center "PolyTarget"  ( SFB 1278 , (project number  316213987 ), projects  B02  and  Z01 ) of the  DFG  for financial support. J. Z. thanks the  National Natural Science Foundation of China  ( 21901208 ) and the  Natural Science Basic Research Plan in Shaanxi Province of China  ( 2020JQ-138 ) for financial support. B. F. M. acknowledges financial support from the  Consejo Nacional de Ciencia y Te cnologia (CONACyT,M exico)  to pursue her Ph.
Experiment The experiments were carried out at the GALAXIES beamline,  1, 2  of the SOLEIL Synchrotron in Saint Aubin close to Paris, France. The data were recorded with a Scienta EW4000 hemispherical deflection energy analyser by applying different modes. The electron spectrometer was mounted in perpendicular position to the beam and parallel to the linear polarization of the synchrotron light, with a gas cell mounted at the bottom of the main chamber. The photoelectron and KLL Auger spectra were measured with photon energies of 13. 8 and 13. 6 keV, respectively. The HBr 1+ -HBr 2+ -HBr 3+ Auger spectra (HBr 0+ -HBr 1+ -HBr 2+ at s* resonance) were recorded using photon energies of 13. 55, 2. 3 and 13. 47 keV. These values are for above and below the HBr 1s ionization threshold, and on the top of the HBr 1s À1 s* resonance, respectively.
The photoionization cross-sections and radiative transition rates were calculated in a dipole approximation with a length gauge using PHOTO and REOS components of the RATIP package,  31  respectively. Auger decay rates were calculated using the FAC code,  32  which uses the same theoretical framework as GRASP2K and provides about the same state energies. The FAC code was used for calculating the Auger rates due to its reliability and considerably shorter execution times in comparison to GRASP2K and RATIP. 4 The photoabsorption spectrum around the Br 1s À1 threshold Fig. 1  shows the absorption spectrum of HBr in the photon energy region of 13467. 5 to 13 489 eV measured using the partial electron yield method. A fit to the spectrum consists of two peaks indicated by solid subspectra, namely Br 1s À1 s Ã and Br 1s À1 5p, and an arctan-function which accounts for higher Rydberg states and the continuum cross section.
The molecular calculations carried out with the Dirac code are in good agreement with the values extracted from the experiment. In addition, the experimental values are supported by the atomic calculations carried out using the GARSP2K code for neutral atomic Br and for Kr-like anion (not shown here). The results show an interesting behaviour, namely that the experimental Br 1s À1 binding energy value agrees much better with the value obtained for neutral atomic Br rather than Br À. This can be understood from the electronegativity of both Br and H atoms. The electronegativity values of Br and H are 2. 96 and 2. 2, respectively. The values are given in dimensionless Pauling scale. 35 Therefore the difference between the two electronegativity values is 0. 76, which defines a mildly polar covalent bond type, where the Br atom has only a slight negative charge Br dÀ.
Two types of bonding are commonly used in composite structures: mechanical and adhesive  [27]. The adhesive bonding is the most widely used because of the intrinsic low stress concentrations, effective weight reduction, uniform stress and load distribution  [28]. The strength of bonded joints depends on several factors, such as the type of the specific joint, its geometric parameters, the bonding materials and the charcateristics of the adhesive  [29]. Epoxy adhesives represent the most common type of structural adhesive due to their relatively high modulus and strength  [30]. The engineering use of natural or bio/eco-based materials is promising, but unfortunately leads to a variability of the mechanical and physical properties of the structures made of those solids. The scarcity of large datasets of data with statistichal robustness also does not help to completely understand the physics and the mechanics underpinning the mechanical behaviour of bio-based structures.
Materials The skins of the sandwich panel are made of unidirectional flax fibre reinforced composite (Figure  1a ). The architecture of the uni-directional skin laminate consists in flax fibres pre-impregnated with fire-retardant epoxy polymer XB 3515 GB (Huntsman). The epoxy is also combined with Aradur 1571 BD and Accelerator 1573 BD. The prepreg flaxtape of 220 g/m 2 grammage (fibre+resin) is supplied by EchoTechnilin (Lineo, France), considering an impregnation weight ratio of 50/50 fibre/matrix. A fibre/matrix volume fraction of 56/43% is estimated by analyzing the surface of the image obtained by Tescan Mira3 scanning electron microscope operating at 20 kV. The Tescan Essence software is used to recognise and determine the surface area of each constituent. The core of the sandwich panels is composed of treated bamboo rings (Figure  1b ).
Finite element (FE) model The Finite element (FE) model of sandwich panel under the three-point bending is develop to compare and benchmark against the experimental results. A non-linear FE model is created using the Abaqus TM /Standard software version 6. 14 in order to obtain the cohesive failure. Figure  7  shows the 3D representative model of the panel, with the flax skins and bamboo core, which are modelled as orthotropic materials. The engineering constants of the flax reinforced composites are calculated using simplified micromechanics equations reported by Chamis  [47]  and calibrated based on the elastic modulus (ET) obtained during the tensile tests. The bamboo engineering constants are obtained based on their microstructural characteristics. Bamboo is known for its sclerenchyma (fibrous phase) and parenchyma constituents  [48].
Acknowledgements LAdO and THP are grateful to the  Bristol Composites Institute (ACCIS)  and the  University of Bristol  for the logistic support provided during the manufacturing and testing of the panels. The authors would like to thank  SSUCHY  for the flaxtape supply, the  Brazilian Research Agencies ,  CAPES  (PhD scholarship) and  CNPq  ( PQ 309885/2019-1 ), for the financial support provided.
Intrinsic Fluorescence Measurements Intrinsic fluorescence assays were performed with the Prometheus NT. 48 from NanoTemper Technologies GmbH (Munich, Germany). Analysis was performed on 10 µL of each sdAb formulation, which was introduced into standard capillaries from NanoTemper Technologies GmbH (Munich, Germany). Thermal denaturation was obtained by scanning from 20 to 95 • C and from 95 to 20 • C at a heating rate of 1 • C/min. The excitation wavelength was set at 280 nm, and fluorescence intensity was recorded at wavelengths of 330 and 350 nm. Our results were plotted as a ratio of fluorescence intensity at 350 or 330 nm to temperature. All fitted values were visually inspected to eliminate possible artifacts. All curves were analyzed with GraphPad Prism software and the mean spectrum was reported.