dataesr/scientific-paragraphs-categorization huggingface dataset:
Static SANS SANS from the surfactant systems in the absence of shear was measured to determine the structure of the micelles. SANS data were acquired on D22 at the at the Institute Laue-Langevin (Grenoble, France). Samples were loaded in 2 mm cylindrical quartz Hellma cells and placed in a temperature-controlled sample changer at 50 C for measurement. The front detector was placed at 1. 3 m, and the rear detector was placed at 5. 6 m and 17. 6 m from the sample position, and a rectangular sample aperture of 7 Â 10 mm was used. Two neutron wavelengths were used for these measurements, 6 Å and 11. 5 Å. These configurations provided a combined q-range of 0. 00151-0. 59 Å À1. The raw data was reduced according to the D22 protocols using the GRASP software  [24]. Analysis of the micelle structure was performed using a modelbased approach.
The MATLAB code used for modelling the scattering from WLM in the semi-dilute regime is presented in the Supplementary information. This code is a re-work of the model previously published by Williams et al. that expands the applicability of this model to WLM of arbitrary contour length and flexibility  [28]. The flexible cylinder-PRISM model uses the following structural parameters to calculate the WLM form factor: the radius of the micelle cross-section (r), the micelle contour length (L), and the micelle persistence length (l p ). The structure factor for WLM micelles in the semi-dilute regime is calculated using an effective radius (r eff ), the interaction scale factor (B) and the parameter r. The parameter B relates to the number of spatial correlations between scatterers due to intermicellar interactions and, as such, describes how much the intermicellar contribution affects the overall scattering.
Rheo-SANS The scattering experiment was conducted on D22 at the Institute Laue-Langevin (Grenoble, France). An Anton Paar MCR 501 rheometer with a custom SANS set up was used with a Couette geometry (Searle cell, cup diameter 30 mm; cylinder diameter 28 mm, path length 2 mm) as the sample stage. The temperature in the instrument was set to either 30 or 50 C for the experiments performed here. The neutron wavelength was 6 Å and three sample-to-detector distances were used (2. 8, 5. 6 and 17. 6 m) which gives access to a sufficiently wide q-range of 0. 002581 -0. 3564 Å À1. These measurements were taken using a circular aperture with a diameter of 7 mm. The data was reduced using the standard protocols of the beamline, accounting for signal of the sample environment, detector efficiency and background noise using the GRASP software  [24].
Data is available at doi:10. 5291/I LL-DATA. 9-10-1610 [30]. Data analysis of isotropic and anisotropic scattering data was done in GRASP. The anisotropic scattering was analysed by integrating the scattered intensity from perpendicular angular sectors (vertical or horizontal) with a fixed angle of 18 (Fig. 1 ). The intensity was also studied as a function of azimuthal angle (u) in a narrow q-range q*=0. 05 ± 0. 005 Å À1. The zero angle for the azimuthal angle was set in the top section of the 2D detector images, as marked in Fig. 1b , and increases clockwise around the detector. An alignment factor (A f ) was calculated from the angular intensity according to Equation (1)  [16]. A f q Ã ð Þ ¼ R 2p 0 Iðq Ã ; uÞ cos 2ðu À u 0 Þ ð Þ du R 2p 0 Iðq Ã ; uÞdu ð1Þ where u 0 is the angle of maximum intensity, which was defined as the angle zero for the integration.
However, the systems were only investigated in the dilute regime and the structure of the micelles in the semi-dilute regime was not determined. In order to reveal the mechanism behind the observed behaviour, static SANS and rheo-SANS experiments were performed on the systems in the semi-dilute regime. The static SANS measurements were focused on the morphological characterisation of the system. The rheo-SANS experiment, where the viscosity was simultaneously monitored as the SANS data were collected, aimed to determine the relation between the structure and rheology of the system. The shear conditions at which the rheo-SANS measurements were preformed are presented in Fig. 2d. The measurements performed using the rheo-SANS setup are in good agreement with the reported behaviour for those surfactants in H 2 O  [23] , i.
From the analysis using the flexible cylinder-PRISM model, structural and interaction parameters were extracted. It should be noted that there is a certain degree of correlation between the two parameters B and L  [28]. To minimise ambiguity in the fitting approach, the results from the analysis of the dilute regime data were used as initial guesses during analysis. The micellar cross-sectional radius is   respectively). This value is poorly defined at low micelle volume fractions due to the weak interaction component in the system. A significant difference between the two surfactants is observed in the interaction scale factor B. It is seen that this parameter increases with concentration for both surfactants, but the values are significantly larger in the case of b-C 16 G 2 in the whole concentration range.
The difference between the scattering in the vertical and horizontal projections is more apparent at low q. At 100 s À1 there is an upturn in the intensity in the vertical sector at ca. 0. 01 Å À1 , which is not seen for the horizontal projection. Also, a clear difference in the absolute scattered intensities is observed between the two projections and these differences become more obvious at 1000 s À1. The reason for the upturn around ca. 0. 01 Å À1 is still not clear but suggest the appearance of large structural correlations (>1000 Å) induced by the shear. Such structures have been seen in other WLM systems, for example for hexadecyltrimethylammonium tosyalte  [34]. In order to probe the source for the differences in the scattering between the two projections, further analysis of the rheo-SANS data was performed.
Acknowledgements The Authors would like to thank the  Swedish Research Council Formas  (Grant  2015-666 ) for funding J. L. The research was also performed with financial support from  Vinnova -Swedish Governmental Agency for Innovation Systems within the NextBioForm Competence Centre. This work is based upon experiments performed on the D22 instrument at  Institut Laue-Langevin  (Proposal No. 9-10-1610 ).
In situ recording and monitoring of the electrical process parameters was performed using a general-purpose interface bus (GPIB, IEEE 488) connected to a personal computer running Keysight BenchVue software, version 2018, Santa Rosa, CA, USA. Figure  1  shows a schematic pathway for the manufacture of the thin membrane profile substrates. After the first anodizing step, a 20 µm thick AA layer was formed on both sides of the sheet (Figure  1a ). Then, a 200 nm thick vanadium protective layer was applied to the part on both sides by magnetron sputtering, and a photoresist mask with windows was formed on one side to create depressions in the substrate. The size of the windows corresponded to the size of the active part of the sensor (Figure  1b ). Vanadium was selectively removed in a 30% hydrogen peroxide solution in the open windows during masking until the aluminum oxide surface.
electrometer (model 6517A) with a data acquisition card (model 6522), which provided ten channels for measuring the active layer The response of the microsensors to pure gases and their mixtures was carried out using a mass flow measurement system consisting of a PC and computer-controlled mass flow controllers. The mass flow meters had a full-scale resolution of 1%. Commercially available calibrated gas cylinders were used for the experiments. The mass flow controllers were calibrated with synthetic air. This did not lead to significant errors, as the experiments were performed with target gases highly diluted in air. The volume of the test chamber was 36 cm 3. The total flow rate was adjusted to 100 cm 3 /min. The sensor characterization was performed by DC resistance measurements. The electronic measurement system consisted of a Keithley Instruments Inc.
U(T, k = 2) = 0. 003 K, U(P, k = 2) = 0. 0001 MPa. U(T, k = 2) = 0. 003 K, U(P, k = 2) = 0. 0001 MPa. U(T, k = 2) = 0. 003 K, U(P, k = 2) = 0. 0001 MPa. U(T, k = 2) = 0. 003 K, U(P, k = 2) = 0. 0001 MPa. ρ = AT + B (8) T = T f + T i 2 (9) A and B are two parameters fitted beforehand for each oil on experimental data determined using a vibrating tube densitometer. T is the mean temperature measured during the introduction of oil in the equilibrium cell. The residual mass of refrigerant in the vapor phase is calculated with Eq. (  6 ) with the volume of the vapor phase calculated using Eq. (  10 ). V vap = V cell -V liq (10) The cell volume has been determined after calibration. The liquid U(T, k = 2) = 0. 003 K, U(P, k = 2) = 0. 0001 MPa. U(T, k = 2) = 0. 003 K, U(P, k = 2) = 0. 0001 MPa. U(T, k = 2) = 0.
PATIENTS AND METHODS Study design and patients This multicentre, national cohort study (COVIMAI) analysed data from the French RMD COVID-19 cohort, which has been previously described. 8 Briefly, the French RMD COVID-19 cohort included paediatric and adult patients with confirmed inflammatory rheumatic and musculoskeletal diseases and highly suspected or a confirmed diagnosis of COVID-19. SAIDs were defined by the international criteria and included the four historical monogenic SAIDs (FMF, TRAPS, CAPS, MKD), undifferentiated SAIDs,  9  adult onset Still diseases (AOSDs) and Behçet's disease. We assessed and classified the severity of COVID-19 according to the level of care needed for each patient. Mild COVID-19 required ambulatory care; moderate COVID-19 required non-intensive hospital treatment and severe COVID-19 required admission to an intensive care unit or led to death.
Data collection Cases of patients with inflammatory rheumatic and musculoskeletal diseases and highly suspected or confirmed COVID-19 were reported retrospectively. The individual data regarding diagnosis and specific ongoing treatments for inflammatory rheumatic and musculoskeletal diseases were captured from physicians via an electronic Case Report Form available online through a secured access. Data collected from patients' medical records have previously been described elsewhere. 8 All participants were followed until the worst COVID-19 outcome at the time of dataset lock. The present study was conducted on the database locked in 15 April 2021.
Cu particles of a lower size were also detected (5 nm). Both iron and copper agglomerated significantly in the case of Fe-Cu-Zag (Figure  6b ). The largest size of the copper particles, having a meaningful amount and rather homogeneous dispersion, is 11 nm. The inclusion of W helps to improve the dispersion of Fe and Cu species, according to the EDX mapping images of W-Fe-Cu-Z; highly dispersed W particles less than 2 nm in size have been detected. The aging treatment dramatically increased the amount of Fe agglomeration: Fe particles with sizes between 27 and 50 nm and W particles with an average size of about 9 nm were both observed. To determine the local environment of transition metals, both untreated and aged samples were subjected to UV-Vis experiments. Reflectance data were used to calculate the Kubelka-Munk function and obtained spectra were provided in Figure  7.
In order to resolve the sub-bands buried in the recorded spectra, the deconvolution method was used since the bands shape was not symmetric and not composed of a single band. Through the use of a Matlab technique, UV-vis spectra have been divided into three or four Gaussian components which have been assigned according to the literature in Table  3. Bulk WO3  [30]  The UV-vis results of the W-Fe-Cu-Z catalyst highlight that low nuclearity tungsten oxide species coexist with tungsten that has been incorporated into the framework. Those absorptions have disappeared after the hydrothermal treatment; the reported absorption band of bulk WO3 has undergone a bathochromic shift as the nuclearity of tungsten entities increases upon steam treatment  [29]. According to the high-angle XRD data and the observed variation of this band ascribed to bulk WO3, the crystalline WO3 in W-Fe-Cu-Zag is mostly produced from amorphous tungsten oxide in the corresponding fresh sample.
Acknowledgements: The authors thank the  Microscopy Service of the Universitat Politècnica de València  for its assistance in sample characterization. Dr. Teresa Blasco  acknowledge the financial support of the  Generalitat Valenciana, Conselleria d'Innovació, Universitats Ciència y Societat Digital  ( Prometeo/2021/077 ) and the  Spanish Ministry of Science and Innovation  ( SEV-2016-0683-19-2 ). Alessandra de Marcos-Galán  thanks the predoctoral grant  PRE2019-090465.
ACKNOWLEDGEMENTS This project has received funding from the  European Union 's  Horizon 2020 research and innovation program  under Grant Agreement No 956803 ( INSPIRE -INSpiring Pressure gain combustion Integration, Research, and Education ). This work was performed using HPC resources from  GENCI-TGCC  (Grant  2021-A0092B10157 ). The authors would like to thank  Dr. Prof. Marc Bellenoue  and  Dr. Bastien Boust  from  Institut Pprime/ENSMA  for valuable discussions and for sharing the experimental data of the test rig.
The (OH)I : (OH)II ratio were also calculated based on the NMR spectrum. The number average molar masses, Mn, and the dispersity, Ð, of the polymers were estimated via SEC measurements. The glass transition temperature, Tg, of the polymers and the heat capacity difference at Tg, ∆Cp, were measured by dynamic scanning calorimetry (DSC). Finally, their degradation temperature, Td5% (temperature at 5wt% loss) were measured by thermogravimetric analysis (TGA). The results are listed in Table  2. The characteristics of poly(EA1) can be compared with the data reported by Schmidt et al. for the one-step synthesis of PHUs obtained by polyaddition of EDC in solvent. 31 They reacted EDC, in DMSO (1 mol L -1 ), with 1 eq. of A1 at 100 °C (20 h). The 1 H NMR analysis indicate that MNMR = 14 800 g mol -1 and (OH)I : (OH)II = 34 : 66.
Characterization Nuclear Magnetic Resonance (NMR) spectroscopy. 1 H NMR spectra were recorded on a Bruker Fourier 300 MHz (CDCl3 residual signal at 7. 26 ppm and DMSO-d6 residual signal at 2. 5 ppm). 13 C NMR spectra were recorded on a Bruker Fourier 300 (75 MHz) (CDCl3 residual signal at 77. 16 ppm and DMSO-d6 residual signal at 39. 52 ppm). Data are reported as follows: chemical shift (δ ppm), multiplicity, coupling constant (J Hz), integral, assignment. All NMR assignments were also made using 1 H-1 H COSY, 1 H- 13 C HMBC and 1 H-13 C HSQC spectra. Size exclusion chromatography (SEC) was performed at 50 °C using an Agilent Technologies (Santa Clara, CA, USA) 1260 Infinity Series liquid chromatography system with an internal differential refractive index detector, a viscometer detector, a laser and two Scheme 1.
Characterization Nuclear Magnetic Resonance (NMR) spectroscopy. 1 H NMR spectra were recorded on a Bruker Fourier 300 MHz (CDCl 3 residual signal at 7. 26 ppm and DMSO-d 6 residual signal at 2. 5 ppm). 13 C NMR spectra were recorded on a Bruker Fourier 300 (75 MHz) (CDCl 3 residual signal at 77. 16 ppm and DMSO-d 6 residual signal at 39. 52 ppm). Data are reported as follows: chemical shift (δ ppm), multiplicity, coupling constant (J Hz), integral, assignment. All NMR assignments were also made using 1 H-1 H COSY, 1 H- 13 C HMBC and 1 H-13 C HSQC spectra. Size exclusion chromatography (SEC) was performed at 50 • C using an Agilent Technologies (Santa Clara, CA, USA) 1260 Infinity Series liquid chromatography system with an internal differential refractive index detector, a viscometer detector, a laser and two PLgel columns (5 µm MIXED-D 300 × 7.
These reactions are favored as the radicals produced from hindered phenols are relatively stable thanks to the electron delocalization due to the resonance effect. These reactions are in competition with H-atom abstractions from parent fuel and then slowdowns the liquid-phase reactivity. 2,4-xylenol is a phenolic compound with a low O-H bond dissociation energy (BDE). Figure  4  presents the BDE O-H and C-H bonds of the methyl groups, calculated theoretically at the CBS-QB3 level of theory. The low frequency vibration modes, corresponding to internal rotations, were treated as hindered rotors rather than harmonic oscillators, using the software THERMROT  [44]. This in-house code performs a one-dimensional hindered rotor treatment (1D-HR) of internal rotations and avoids the coupling of torsional modes met in the frequency analysis.
Acknowledgments: The authors would like to acknowledge financial support from the  Royal Society-Foreign, Commonwealth & Development Office (FCDO) Africa Capacity Building Initiative ( ACBI) Programme  (Grant  AQ150029 ), the  Council for Scientific and Industrial Research (CSIR) , and the  South African Department of Science and Innovation (DSI)  for research activities under  HySA Infrastructure  (Grant No. CNMH20X ) and the  South Africa-France   PROTEA Programme  which is a  bilateral incentive programme  dedicated to the strengthening of research collaborations between the two countries (Project No. CNMH02X ).
Funding The authors acknowledge the European Union's  Horizon 2020 research and innovation program  under the  Marie Skłodowska-Curie  grant agreements No. 811284  ( UHMob ) and No. 813036  (ULTIMATE). P. S. acknowledges the financial support from the  Agence Nationale de la Recherche  through the  Labex  project  CSC  ( ANR-10-LABX-0026 CSC ) within the  Investissement d'Avenir program  ( ANR-10-120 IDEX-0002-02 ), the  International Center for Frontier Research in Chemistry  (icFRC) as the  Institut Universitaire de France (IUF). Y. G. is thankful to the  Belgian National Fund for Scientific Research (FNRS)  for financial support through research projects BTBT no. 2. 4565. 11 ,Phasetrans no. T. 0058. 14 , Pi-Fast  no. T. 0072. 18,POLYGRAD no. 22333186 , and  2D  to 3D No. 30489208. Financial support from the  French Community of Belgium  (ARC no.
Computational technique First-principle calculations were carried out using density functional theory method implemented in Quantum Espresso (QE) package  [25]. Exchange and correlation were treated in the generalized gradient approximation (GGA) of Perdew, Burke and Ernzerhof (PBE) based on standard ultra-soft and Projector-Augmented Wave (PAW) pseudopotentials of Quantum Espresso package. "Grimme-D3" implementation of QE is used to account for "dispersion correction" in bonding energy. PAW pseudopotentials with kinetic energy cutoff of 110Ry and the charge density cutoff of 600Ry were used for the structural optimization and GIPAW NMR chemical shift calculations  [26]. For all the other calculations, the ultrasoft pseudopotentials with a kinetic energy cutoff of 60 Ry are chosen. The precision threshold for electronic energy calculation were set below 1 Â 10 À10 Ry.
Characterization techniques Powder X-ray Diffraction (XRD) measurements were conducted using sample holders with dome-shaped airtight covers on a commercial Bruker D8 Discover diffractometer operating using Cu Ka radiation and equipped with a 1D LynxEye XE-T detector. Le Bail and Rietveld refinement analysis using HighScore and Fullprof softwares were performed considering pseudo-voigt peak profile function and Chebyshev polynomial to account for the background. The standard deviation in unit cell volume is calculated by manually changing unit cell parameters until the goodness of fit started to increase. Thermogravimetric analysis (TGA) and Mass Spectroscopy (MS) measurements were performed simultaneously (Netzsch STA 449 -QMS 403C) under argon flow and heating rate of 10 C/min. Simultaneous Differential Scanning Calorimetry (DSC) and TGA measurements were conducted using Setaram Sensys Evo under helium flow and heating rate of 2 C/min.
Structural analysis The structural properties of the different synthesized compounds were investigated by means of powder XRD. The obtained results are presented in Figures  S1-S6. Depending on the precursors alongside the alkali halide byproduct phases (LiCl, NaCl, KCl, NaF, K 2 ZnF 4 ) small amount of unreacted precursors (NaBH 4 , KBH 4 , ZnF 2 , Zn(NH 3 ) 2 Cl 2 ) can be observed besides the main phase. LeBail profile refinements of XRD data were performed in order to determine the lattice parameters of the AZB phases (Table  2 ). Zn(BH 4 ) 2 (NH 3 ) 2 has P2 1 space group as reported in Ref. [14]. The rest are bimetallic AZB phases which are all isomorphic having the same orthorhombic structure with P2 1 nb symmetry, as previously identified for NaZn(BH 4 ) 3 (NH 3 ) 2  [17]. In AMBs, the ammonia molecules in general prefer to coordinate to higher electronegativity metals, while the borohydride anions prefer to bond with lower electronegativity metals.
Water-ethanol mixtures Next, we examine water-ethanol mixtures. We expect here to see how the extension of the alkyl tail influences the data observed in Fig. 2  for methanol. Fig. 3  show trends very similar to Fig. 2 , indicating that there are very little lifetime distribution differences in trends, if we except the differences between methanol and ethanol in the shape of the distributions. It tends to further confirm the idea of universal features introduced for pure liquids. In order to illustrate both the differences and the universalities of the secondary and tertiary oxygen cluster lifetime features, we show in Fig. 4  a zoom on the corresponding curves for the water-ethanol mixtures selected for the cutoff value r c = 3. 5 Å. On this figure, one observes clearly both the concentration dependence, which gathers all types of oxygen-oxygen correlation Water-DMSO mixtures Fig.
L(t) has been calculated using module gmx hbond (with -life option) which is available in GROMACS package  31, 32. We used SPC/E 33 and TIP4P_2005  34  forcefields to simulate water and OPLS-UA  35  and TraPPE-UA  36  forcefields to simulate alcohols. Propylamine was simulated using OPLS-AA forcefield  37. Furthermore, we used the leap-frog integrator  38  with the timestep of 2 fs. The PME method  39  was used when taking electrostatic interactions into account and the LINCS algorithm  40  was used to constraint the length of intramolecular bonds. The temperature was held fixed at T=300 K by using the Nose-Hoover thermostat  41, 42  with the time constant of 0. 1 ps and the pressure was kept at p=1 bar with the Parrinello-Rahman barostat  43, 44  with the time constant of 1 ps.
Machine-Learning Since a data-driven model is only fed by data, the more data there is, the more accurate the prediction will be. While today, in the era of "big data", one of the main concerns is to classify this huge amount of data successfully, this study is in the opposite situation dealing with the low data limit imposed by the number of extrusions and the available hardware. The dataset used in our study includes four types of inputs (HDPE or UHMWPE, flow rate, screw rotation speed and maximal imposed temperature), and only around 27 data, each corresponding to an extrusion configuration. To find a law linking the outputs to these inputs, it is consequently necessary to use algorithms able to perform with few data. As Polymers 2022, 14, 800 9 of 23 regression methods are well adapted to this case, Support Vector Machine Regression (SVR) and Sparsed Proper Generalized Decomposition (sPGD), two regression methods, have been tested for those data.