dataesr/scientific-paragraphs-categorization huggingface dataset:
4. To validate the experimental mock-up, it is necessary to verify that, in the homogeneous case, the axial mechanical stress distribution is homogeneous within the magnetic core and that the mechanical stress distribution in the plane of the laminations is negligible in order to quantify only the effect of the normal mechanical stress on the magnetic properties. First, mechanical Finite Element (FE) simulations were performed with the Abaqus Software 14. According to the involved levels of mechanical stress, the mechanical behavior of all the materials will remain in the elastic region. The list of materials chosen for the FE simulations and their associated mechanical properties are given in Table  2. The friction coefficients between the different parts need to be determined because of a potential significant effect on the mechanical stress distribution.
3 ). Results show that the electrical conductivity is not affected by the level of the considered compaction stress levels. Therefore, only the hysteresis and excess losses are potentially impacted. First, the classical losses are fitted (using experimental data without stress) according to their analytical expression. Then, the hysteresis losses are determined by an extrapolation of the total energy loss at 0 Hz and the excess losses by a power balance ( P exc = P tot -P hyst -P class ). The evolutions of hysteresis losses and excess losses as a function of the compaction stress are given in Figs. 20  and 21 , for 1 T peak magnetic flux density at 50 Hz. The global tendency is an increase of the static and dynamic losses with the compaction stress. However, this increase is mostly observed for low levels of compaction stress before exhibiting stabilization at higher levels of compaction.
Co-simulation protocol and FE results. Subsequently, the distribution of the three-dimensional (3D) mechanical stresses presented in "Discussion" section and the associated mesh are exported from the Abaqus simulations. This mesh is then imported in Code_Carmel, a 3D Finite Element (FE) electromagnetic calculation software. To perform the simulations, the axial stress σ z is associated to each mesh element and the associated B-H curve is accounted for by the magneto-mechanical Langevin model also implemented in Code_Carmel. The homogeneous case is considered to validate the co-simulation protocol, then the configuration with airvent spacers presented in the paper is considered. All simulations were performed with imposed magnetic flux density in the magnetic circuit. The considered global applied stress levels are 1 MPa and 4 MPa.
Modification of SSP elemental composition during exposures In order to establish whether any chemical changes to the SSPs occurred during the experimental exposures, five 1-L samples of filtered (<10 μm) seawater were spiked with 1000 μg L -1 of particles under the conditions described below. The concentration was selected based on projections for further experiments in which SSPs would be tritiated. After 2 d, 6 d and 10 d, four 10 mL aliquots were abstracted: 2 x via pipette and 2 x using a 10 mL syringe attached to a 0. 20 μM filter (Fisherbrand™ Sterile PES Syringe Filter). Filtered and unfiltered seawater samples were added to 40 mL aqua regia for digestion and after at least 48 h were analysed using an iCAP RQ ICP-MS Qtegra software (Thermo Fisher Scientific, UK). The instrument was calibrated externally using matrix matched standards and internally by the addition of 115-indium and 193-iridium to all samples and standards.
Genotoxic response: Comet assay Prior to performing the genotoxic assay, cellular viability was determined using the Trypan Blue exclusion dye assay  (Strober, 2001; Vernon and Jha, 2019). Ten μL of haemolymph was gently mixed with 1 μL Trypan blue (0. 40%) before the solution was smeared onto a microscope slide and a coverslip applied. Cells examined under light microscopy (x 40, 100 cells per individual), revealed >90% viability (data not shown), allowing DNA damage to be determined using the comet assay. The procedure to prepare slides for analysis of DNA strand breaks has been described elsewhere in detail  (Dallas et al. , 2013; Vernon et al. , 2020). Briefly, 150 μL haemolymph from six individuals was centrifuged (775 g, 2 min), with the supernatant subsequently removed and the remaining cellular pellet (~10 μL) used for the assay.
Ethanol was replaced with Agar low viscosity resin at increasing concentrations (3:7, 5:5, 7:3, 10:0 resin: ethanol, 12 h per series), with the final step repeated twice. Tissue samples were placed in Beem capsules and put into an embedding oven and the resin polymerised at 60 • C overnight. Resulting blocks were sectioned with a Leica Ultracut E ultra microtome using a diatome diamond knife (80 nm). Ultrathin sections were collected on copper grids (200 mesh thin bar; Agar Scientific) and placed in a DEBN STEM holder and examined in a JEOL 7001 FEG-SEM using a DEBN STEM detector, with EDS data collected using an Oxford Instruments spectrometer and Aztec software.
Acknowledgements We thank  Dr Andrew Fisher  and  Dr Rob Clough  for their technical advice during the ICP-MS/OES analysis and  Glenn Harper  for assisting with the electron microscopic studies. The work has been carried out within the  TRANSAT  project which received funding from the  Euratom  research and innovation programme  2014 -2018  (grant agreement No. 754586 ) (grant agreement No. 754586 ). The opinions expressed herein reflect only the authors' views and do not necessarily reflect those of the  European Commission.
A silver behenate powder standard was used for calibration. In addition, the background due to air scattering and the closing window of the Linkam FTIR600 (see below), as well as the X-ray transmission through the samples, were measured for data analysis. X-ray transmission was measured at room temperature before in situ heating and during heating as its intensity slightly varies with temperature. For in situ heating SAXS experiments, samples were glued at their extremities on aluminum frames with an Epoxy-Kleber glue (Gluetec) (Figure  SI1A, B ) and mounted on a Linkam (Linkam FTIR600, Linkam Scientific Instruments, Surrey, UK). Temperature ramps of 2 and 3 °C/ min were applied. The test plates were oriented with the calcite c-axis perpendicular to or aligned with the X-ray beam. However, due to the elongated shape of the spines, with their c-axis aligned with it, it was only possible to orient them with the c-axis perpendicular to the beam.
Therefore, in order to also measure the spines with their c-axis aligned with the beam, transverse sections (cut at 90°to the c-axis) were obtained (see 2. 1. ). 2. 3. SAXS Data Analysis. Azimuthal integrations of the 2D scattering patterns were performed using the software Fit2D (A. Hammersley, ESRF, Grenoble, France). In this way, the averaged scattering intensities, I(q), were obtained, as a function of the scattering vector q = 4π sin(θ)/λ, with 2θ being the scattering angle. Background and transmission corrections were applied. At room temperature, the corrected SAXS intensity profiles show a shoulder around 1. 5 nm -1 (see 3. 3. ). This shoulder shifts to lower q at higher temperatures, indicating an increase in the average size of the scattering objects. This shift is better revealed in the Kratky plots,  52  [I(q) -B]q 2 vs q, where B is the.
Crystal Growth & Design Laue constant, which is determined by calculating the averaged SAXS intensity in the q range between 7 and 10 nm -1 (Figure  SI2 ). For a few temperatures, the obtained Laue constants were verified by constructing the Porod plot, [I(q)q 4 ] vs q. 52  To quantify the increase in size of the scattering objects, the SAXS data were analyzed to extract the radius of gyration (R g ) and the Porod length (T p parameter). 52, 53 hese parameters differ in averaging procedures, providing the characteristic size of the scattering objects. For example, for spherical particles with different radii, R, and for point collimation of incoming Xrays, the radius of gyration is: 54 = ⟨ ⟩ ⟨ ⟩ R R R 3 5 g 8 6 (1) In turn, the Porod length is defined by the ratio of the average pore volume to the average surface area, and in the case of a small volume fraction of spherical pores it is: 53 = ⟨ ⟩ ⟨ ⟩ T R R 4 3 p 3 2 (2) T p parameter analysis was done using the software DPDAK 55 applied to Porod plots  52, 53  (Figure  SI3A, B ).
2. 3. 1. Streak Analysis. The [100]-like streaks of diffuse scattering, appearing from 300 °C upward, were analyzed to evaluate the size and the angular spread of the scattering objects responsible for such streaks. 57 First, the SAXS signals of the spines were rotated by 2°and those from the test plates by 18°aimed at setting the streaks vertically (Figure  SI4A ). A coordinate system was defined with q y perpendicular to the streak and q z aligned with the streak (Figure  SI4A ). Second, a custom-made Python script allowed extracting the scattering intensity I meas (q y ) across several slices being perpendicular to the streaks and therefore having different q z values (as an example see Figure  SI5A  for I meas (q y ) at q z = 0. 583 nm -1 for the spine and test plate samples annealed at 450 °C).
5. SEM and FIB/SEM Observations. SEM observations and FIB/SEM serial imaging were performed, respectively, with a Gemini 1550 and a Crossbeam 540, Zeiss microscopes. For FIB/SEM serial imaging, volumes from 100 to 340 μm 3 were FIB-sliced and SEM-viewed in the galleried stereom (thin trabeculae) of the test plates annealed at 450 °C and in the septa of the spines annealed at 350 and 450 °C. The voxel volumes were (18. 34 nm) 3 and (9. 3 nm)  3  for the samples annealed at 350 and 450 °C, respectively. The SEM image stacks were corrected (destriped and aligned) using custom-made Python scripts. After correction, the pores were segmented using a deep learning approach with a simple U-Net. 58 he pores were further analyzed with a 3D analysis counter and viewed with a 3D viewer tool FIJI. Finally, 3D Fourier transforms were applied to the FIB/SEM volumes after thresholding and integrated with a custom-made Python script (Figure  SI9 ).
2. 6. Computed Tomography. CT experiments were performed at the Tomcat beamline of Swiss Light Source Synchrotron. Three volumes, (1. 7 × 1. 7 × 1. 4) mm 3 each, were probed at the tip, the base, and in the middle of a spine. A 10× objective was used, which implies a voxel size of (0. 65 μm)  3. 3D volume rendering and segmentation allowing the quantification of macroporosity were performed automatically with Amira 3D (FEI) software.
03 nm -1 (Figure  SI9 ). Thus, the reciprocal space (q range) probed by the SAXS set up (0. 3 to 10 nm -1 ) is Crystal Growth & Design extended to smaller q (i. e. , larger real-space dimensions) with the aid of FIB-SEM data. The characteristic nanopore size was extracted from the SAXS data by calculating the T p parameter and radius of gyration, R g , up to T m (see the Section 2 and Figure  SI3A-C ). For the spines, T m = 270 °C and for the test plates, T m = 370 °C, which correspond to the maximum weight loss due to organics destruction in both samples, respectively. 38 efore annealing, the nanopores in the test plates and spines are characterized by similar T p and R g values equal to 1. 23 and 1. 05 nm, respectively (Figure  7A ). With increasing temperature, the nanopores become larger with the most substantial growth observed above 250 °C for the test plates and 200 °C for the spines, correlating with ACC crystallization temperatures.
Determination of Protonation Constants pH measurements were carried out using a portative Ecotest 2000 pH meter (Econix, Moscow, Russia) with a combined ESK-10601/7 glass electrode. The electrode was calibrated with commercial buffers (pH = 4. 01, 6. 86 and 9. 18). Protonation studies were conducted in a glass beaker equipped with a magnetic stirrer and pH electrode. Aliquots of acid (1M HCl) or base (1M KOH) were added manually with a Hamilton microsyringe to QC1 aqueous solution (0. 112 mM for spectrophotometric and 0. 015 mM for fluorescence titrations, respectively) containing potassium chloride (0. 1 M). The measurements were performed in a quartz cuvette with an optical path length of 1 cm at 25 ± 1 • C. The excitation wavelength of aminoquinoxaline QC1 was 420 nm. The entire multiwavelength data sets were decomposed into their principal components by factor analysis before adjusting the equilibrium constants and extinction coefficients by nonlinear least-squares analysis with the HypSpec program  [46].
Thus, in this range of concentrations, it is safe to use it for quantitative and semi-quantitative pH monitoring in aqueous solutions. To determine apparent protonation constants, numerical data fitting of fluorescence and spectrophotometric titration curves was performed using the HypSpec program  [46]. The best fit for the data recorded between pH 1. 0 and 11. 5 was obtained when the data were processed with a three-species model (L-LH 2+ -LH 3+ ) and gave pK a1 values of 9. 32 and Notably, the aqueous solutions in the 0. 027-0. 319 mM range perfectly obeyed the Beer-Lambert law at all pH values of interest, as shown in Figure  S3 , revealing that QC1 is not subject to aggregation, which could have been expected, as the compound lacks well-known truly effective hydrophilizing residues and relies only on the positive charge of the protonated primary amino groups.
Thus, in this range of concentrations, it is safe to use it for quantitative and semi-quantitative pH monitoring in aqueous solutions. To determine apparent protonation constants, numerical data fitting of fluorescence and spectrophotometric titration curves was performed using the HypSpec program  [46]. The best fit for the data recorded between pH 1. 0 and 11. 5 was obtained when the data were processed with a three-species model (L-LH 2+ -LH 3+ ) and gave pKa1 values of 9. 32 and 10. 25 and pKa2 values of 3. 07 and 2. 61 for fluorescence and spectrophotometric titrations, respectively. Titration curves and distribution diagrams and simulated electronic absorption and fluorescence spectra of QC1 and their protonated forms calculated with the HypSpec program are shown in Figures  2b  and S4-S6.
Acknowledgements This research work is a part of the  ENABLE  project funded by the  European Union ' s Marie Skłodowska-Curie Actions (MSCA) Innovative Training Networks (ITN )  H2020-MSCA-ITN-2017  under the grant agreement No  764979. The authors would like to thank  Alumeco  for providing the material used for experimental studies. They are also grateful to the  Division of Solid Mechanics, Division of Materials Science and Division of Chemical Engineering at Luleå University of Technology in Sweden  for allowing to use their laboratories and equipment for carrying out the experiments.
4. 0). 47 In the GFN2-xTB calculations the implicit ethanol solvation was performed using the ALPB (from Analytical Linearized Poisson-Boltzmann) method. 48 The periodic calculations with the GFN2-xTB were performed with the DFTB+ code (version 21. 2). 49 ccurate DFT calculations of periodic systems are performed using the Meta-Generalized Gradient Approximation, non-local SCAN+rVV10 exchange-correlation functional,  50  as implemented in the Vienna ab initio Package (VASP, version 6. 0). 51 The plane wave kinetic energy cutoff was 500 eV. The projector augmented wave (PAW) method was used to describe the interactions between atomic cores and valence electrons. 52, 53 inally, the AIMD simulations were carried out with CP2K code,  54  with a 1 fs timestep. The PBE exchange-correlation functional was employed, 55 using double-ζ basis sets with Goedecker-Teter-Hutter (GTH) pseudopotentials, 56 with 1, 4, 5, 6, and 12 valence electrons for H, C, N, O, and Zn atoms respectively.
Acknowledgments S. H. acknowledges funding from the  Agencia Estatal de Investigación  and the  Ministerio de Ciencia, Innovación y Universidades, of Spain  ( PID2019-110430 G B-C22 ), and from the  EU FEDER Framework   2014-2020  and  Consejería de Conocimiento ,  Investigación y Universidad of the Andalusian Government  ( FEDER-UPO-1265695 ). S. R. G. B. was supported by grants  FJC2018-035697-I  funded by  MCIN/AEI/10. 13039/501100011033 ( Ministerio de Ciencia e Innovación ;  Agencia Estatal de Investigación)  and  POSTDOC_21_00069  funded by  Consejería de Universidades, Investigación e Innovación, Junta de Andalucía. We are thankful to C3UPO for the HPC facilities provided.
3 mol•L -1 NaCl background electrolyte concentration and at R SL of 10 g•L -1. The pH value was adjusted within the range of 6. 5-8 by using 0. 1 mol•L -1 HCl or 0. 1 mol•L -1 NaOH stock solutions, in the presence of 1 mmol•L -1 MOPS buffer. After 1 week of equilibration, PbCl 2 and MgCl 2 were added to reach a total Pb 2+ concentration of 10 μmol•L -1 , and a total Mg 2+ concentration of 0 or ∼7 mmol• L -1. Samples were shaken on the horizontal shaker for 4 days, then they were centrifuged and filtered with the procedure mentioned in the previous paragraph. 3. 6. Scanning Transmission Electron Microscopy Imaging and Data Simulation. Structural characterization was performed using a Nion Ultra-STEM 200 operated at 100 kV in scanning transmission electron microscopy (STEM) mode. Data were collected both in bright-field, in mediumangle annular dark-field (MAADF), and high-angle annular dark-field (HAADF) conditions.
The image quality was constrained by the beam-induced damage (typical total electron doses below 10 6 electrons•nm -2 are used to maintain the crystallinity) and the weak contrast associated with singlelayered materials. To determine the cis-vacant or trans-vacant nature of the clay, data were compared to images that were calculated using the QSTEM software  63  and structure models from Tsipursky and Drits. 48 In all samples, a and b were respectively 5. 18 and 8. 98 Å. α and γ were both equal to 90°. β was 99. 11°for the cis-vacant structure and 101. 27°for the trans-vacant one. As modeling the data acquired in this study required the calculation of the STEM images of an isolated layer, a "supercell" approach was used in which a single layer was extracted along c. In the following, only calculations corresponding to the trans-vacant and one cis-vacant structure are shown, because calculations carried out for the second possible cis-vacant structure were not significantly different from those of the other cis-vacant structure.
5 in order to separate carboncoated clay particles from the mica disc. Carbon-coated clay particles were taken from the surface of the water and placed onto lacey carbon copper grid (LC200-CU). 3. 7. Surface Complexation Modeling. 3. 7. 1. Geochemical Code and Thermodynamic Database. An in-house version of PHREEQC code,  45, 46, 65  which had been modified to handle eq 1, was used to carry out the calculations with the thermodynamic database ThermoChimie_PHREEQ-C_eDH_v9b0. dat for aqueous species speciation. 66. 7. 2. Modeling Strategy. Modeling of Pb 2+ adsorption mechanisms was carried out in three stages: (1) Pb 2+ , Mg  2+  and Zn 2+ specific adsorption model parameters were fitted using the data from the pH dependent competition experiments; (2) these parameters were used to predict the equilibrium data obtained in the competition kinetic experiments; (3) the robustness of the model was tested using literature data.
Stages (  1 ) and (  2 ) were iterated until a satisfactory agreement was reached for all conditions. ACS Earth and Space Chemistry 3. 7. 3. Modeling Parameters. The presence of dissolved inorganic carbon (DIC) concentration of ∼0. 25 mmol•L -1 and possible precipitation of hydrocerussite were considered in all samples, in agreement with our previous study on Pb  2+  adsorption on montmorillonite. 67 For the competition experiments with Zn 2+ , possible precipitation of hydrozincite (Zn 5 (OH) 6 (CO3) 2 ) was taken into consideration (its  ACS Earth and Space Chemistry thermodynamic data was taken from the Thermoddem database at https://thermoddem. brgm. fr/). Cation exchange capacity of Kunipia (P and F) was 1. 15 mol c •kg -168 and edge surface area was 5 m 2 •g -1. 60 After many model iterations, it was assumed on the basis of model fitting adequacy with the whole data set that surface complexation of the cations took place on two types of edge functional groups: the S a OH 3 edge sites, which are the nonsubstituted sites (that is, the most abundant), and the S e OH 3 edge sites in which Al in the octahedral sheet are substituted with Fe(III).
ACS Earth and Space Chemistry High-magnification images were then collected on clay layers with the observation vector being perpendicular to the layer plane. It was checked that the crystals on which data were collected were single layers by quantifying the gray level of the region of interest (as discussed above) but also by performing a fast Fourier transform analysis of the observation area (Figure  3C ). The presence of hexagonal structures could be observed and matched the image calculated for the cis-vacant structure (Figure  3D ). As observed for most of the flakes, the edge surface is of zigzag type with a crystallinity maintained up to the last plane. To summarize, STEM observations allowed determining that the clay sample has a cis-vacant structure, with the crystals having well-defined angles at their edges and with these edges being crystallized, that is, having a structure resembling the ideal corresponding crystallographic planes.
Changes in Pb 2+ adsorption were the results of changes in electrostatic properties of the surface upon Mg 2+ adsorption at S a sites (the surface became less negative), leading to a decrease of Pb 2+ adsorption on neighboring S e sites (Figure  9A, B ). This mechanism made it also possible to model Pb 2+ adsorption data as a function of Mg 2+ concentration (Figure  8G ). Additionally, data measured at steady state in the kinetic competition experiments were well predicted with this model (Figure  8E, F ). Our model contained seven adjusted log K parameters to reproduce the competitive adsorption of three aqueous species on the montmorillonite edge surfaces. All other parameters were obtained from direct measurements or independent models such as first principle molecular dynamics (FPMD). 45, 46, 53 56] 76  Our HR-STEM results provide a strong case of the adequacy of the crystallinity assumption.
This reinforced our interpretation that Mg 2+ adsorption had an indirect effect on Pb 2+ adsorption, which was mediated by changes in the electrostatic field. A blind prediction of the model was also carried out on Pb 2+ adsorption data from Marques Fernandes and Baeyens,  24  which was obtained on an acid-washed homoionic sodium SWy-2 montmorillonite. Since the adsorption edge and isotherms at pH 6 and 7 were measured in a controlled N 2 atmosphere glovebox, dissolved inorganic carbon was considered negligible and hydrocerussite precipitation was not considered in the simulations. Mg 2+ and Zn 2+ concentrations at equilibrium were not reported in the reference study and it was assumed that SWy-2 clay had 5 mmol•kg -1 Mg 2+ and 1 mmol•kg -1 Zn 2+ , which could desorb from the surface, in agreement with previous investigations.
■ ACKNOWLEDGMENTS This work was mainly supported by the  French Radioactive Waste Management Agency (Andra)  as part of the  Andra-BRGM scientific partnership  ( CTEC  project). Additional fundings from the  EC Horizon 2020  project  EURAD  under Grant Agreement 847593 (WP FUTURE) and from a grant overseen by the  French National Research Agency (ANR)  as part of the  "Investissements d'Avenir" Programme LabEx VOLTAIRE ,  10-LABX-0100  are acknowledged. We gratefully acknowledge  Prof. Tsutomu Sato  from  Hokkaido University  for providing the Kunipia samples. The authors acknowledge support from the  CNRS-CEA "METSA" French network  ( FR CNRS 3507 ) on the LPS plateform.