dataesr/scientific-paragraphs-categorization huggingface dataset:
Characterization Powder X-ray diffraction analysis (XRD) was performed at room temperature on a Rigaku Geigerflex D/max-c diffractometer operating with monochromated CuKα radiation (λ = 1. 54 Å). Diffractograms were recorded in the 2θ range from 10 to 80° at a resolution of 0. 05°. Particle morphology was investigated by scanning electron microscopy (SEM) on a Shimadzu microscope model VEGA 3 SB. Raman spectroscopy was conducted on a Micro-Raman Jobin Yvon Horiba Spex spectrometer. The spectra were recorded from 100 to 1,200 cm -1 , in two cycles. Excitation was accomplished with a He-Ne laser at 632. 8 nm. The photoluminescence data were obtained at room temperature, under continuous Xe lamp (450 W) excitation in a Horiba Jobin Yvon Fluorolog-3 spectrofluorimeter equipped with an excitation and emission double monochromator and a photomultiplier R 928 Hamamatsu.
Acknowledgments The authors acknowledge  CNPq  and  CAPES (Brazilian research funding agencies) , grant  2011/51858-0 ,  Brazil-France cooperation program FAPESP-CNRS , and  FAPESP (São Paulo Research Foundation ) processes  2015/20298-0  and  2014/24658-8  for financial support. The authors thank the  Laboratory of Photonic Materials  ( Prof S. J. L. Ribeiro ) for the use of the Raman spectrometer and  CBMM  ( Companhia Brasileira de Metalurgia e Mineração ) for donating NbCl 5.
■ METHODS We measure the sample reflectance with a home-built reflectometer. 38 The sample is housed in a small flow reactor, designed by the company Leiden Probe Microscopy B. V. (LPM). 39 This minireactor is a simplified version of the ReactorSXRD chamber,  40  with the same sample mounting stage and similar reactor volume but without the UHV sample preparation environment. The chosen geometry enables a direct comparison of the optical data with the SXRD results obtained previously. With an LPM gas supply system we can set the total flow rate, total pressure (120-2000 mbar; the latter is chosen as an upper limit because of safety specifications of the reactor window), and partial pressure ratios between all constituent gases ranging from 100:1 up to 1:100. The maximum flow rate per constituent gas is 10 mL n /min.
The injection system is composed of three coaxial injectors and two injection domes, one for the gas and one for the liquid. The acoustic field is forced in a semi-open resonant cavity by four compression drivers. A parametric investigation is performed in order to characterize the sensitivity of the injection system to some of its key geometrical features. It will be shown that the response of the injection system is strongly affected by the position of the injectors along the acoustic axis, by the size of the domes, and by the dimensions of the connections between domes and injectors. Some of the experimental results are compared with numerical simulations performed with COMSOL Multiphysics Õ Software. The software was also used in the design process of the two injection domes. Some key aspects of the design procedure are discussed hereafter.
Dome characteristics The two injection domes have been designed by taking into account the geometry of the three injector bodies that were already available. This fixed some constraints in terms of the domes' geometry. Domes' eigenmodes identification has been carried out with the Acoustics optional package of the finite element solver of COMSOL Multiphysics Õ. Simulations were performed with the pressure acoustics module in which the Helmholtz equation is solved in the frequency domain without source terms. Acoustic pressure is the only variable of the problem. The numerical parametric analysis determined the geometry (size, shape. ) for the two injection domes. Figure  3  shows the final internal domains of the two domes considered in the simulations. These geometries have been used to calculate the domes' eigenmodes.
Characterization Nuclear Magnetic Resonance (NMR) Spectra. NMR spectra were recorded at 400 MHz ( 1 H), 100 MHz ( 13 C), and 376 MHz ( 19 F). For CDCl 3 solutions, the chemical shifts (d) are reported as parts per million (ppm) referenced to the appropriate residual solvent peak. Coupling constants are reported in Hertz (Hz). Data are reported as follows: chemical shift (multiplicity, coupling constants where applicable, number of hydrogen atoms, attribution). Abbreviations are as follows: s (singlet), d (doublet), t (triplet), q (quartet), dd (doublet of doublet), dt (doublet of triplet), m (multiplet), bs (broad singlet). The NMR peak assignments were determined from two-dimensional NMR experiments such as correlation spectroscopy, heteronuclear single quantum coherence, and heteronuclear multiple bond correlation.
Mass Spectra. Mass spectra were performed on a MS-ESI spectrometer and are reported as m/z. Masses are reported for the molecular ion [M 1 Na] 1. Attenuated Total Reflection (ATR)-FTIR. For infrared spectroscopy a Perkin-Elmer Spectrum 100 system infrared spectrometer was used in ATR mode using a DTGS detector (4 cm 21 resolution) with the spectral range of 650 to 4000 cm  21. In these measurements, 15 scans were applied and the data were collected and analyzed using the Spectrum ES 5. 0 software. The sample is placed onto the surface of a diamond prism and the infrared radiation is collected after total reflection from the diamond-sample interface. Stress-Strain Testing. Tensile strength, elongation at break, and Young's modulus were inferred from tensile tests carried out using Shimadzu Autograph AGS-X series Universal Testing Machine equipped with a load cell of 1 kN.
Uniaxial stressstrain and ultimate properties were performed onto normalized samples (dumbbell specimens according to the standard iso 527-2 type 1BA) employing rubber jaws and a crosshead speed of 10 mm min  21  or 50 mm min  21. Data were the average of five samples. Stress-strain curves plotted on Figure  5  were obtained from experimental data as close as possible to the mean mechanical properties. Dynamic Mechanical Analysis (DMA). The viscoelastic properties of the PUcc were measured with a DMA instrument (Q800, TA Instruments). Rectangular specimens, 18 mm in length, 13 mm in width, and 2 mm in thickness, were prepared. The measurements were taken in single cantilever mode at a frequency of 1 Hz and deformation amplitude of 20 lm. The temperature ranged from 2100 to 100 8C at scanning rate of 3 8C min  21.
Eutectic mixtures of choline chloride  [36]  and glycerol  [37] , urea, thiourea, malonic acid, ethylene glycol  [38] , levulinic acid  [39]  efficiently absorb SO 2 : capacities vary from 1. 4 to 3 mol(SO 2 )/ mol(DES) at 298 K. Average capacities for DESs described are comparable with typical data for ILs. Furthermore, absorption is reversible in all cases: desorption is reached by bubbling of nitrogen at 323 K through the mixture of DES and SO 2. No significant absorption capacity decrease is observed after five consecutive absorption-desorption cycles, which makes DESs promising objects for industrial applications. Experimental and theoretical research was conducted to reveal the underlying types of interactions in DES and DESþSO 2 systems. The internal structure of DESs was studied employing infra-red spectroscopy, density functional theory (DFT)-calculations, and molecular dynamics (MD) simulations [40e47].
Computational details Starting geometries for ab initio molecular dynamic (AIMD) simulations were prepared from a classical molecular dynamic simulation utilizing OPLS (Optimized Potentials for Liquid Simulations) force field and RESP (Restrained Electrostatic Potential) charges with the aid of large-scale atomic/molecular massively parallel simulation (LAMMPS) package  [56]. For the first system, a cluster of two Glc molecules and two  [Ch] [Cl] ion pairs was used to prepare a cubic box with 32 Glc and 32  [Ch] [Cl] species. For the second system, five SO 2 molecules were added to the existing cluster to obtain a cubic box with 32 Glc, 32  [Ch] [Cl], and 80 SO 2 species. An edge length was set up to 2217. 8 pm for the first system in order to reproduce the density at 350 K interpolated from experimental data between 298.
15 and 368. 15 K  [57]. For the second system, the box length was set up to 2609. 5 pm to reproduce the density obtained assuming an ideal mixing of DES and SO 2 at 350 K. The density of liquid SO 2 was taken from a database of Thermophysical Properties of Fluid Systems (http://webbook. nist. gov/chemistry/fluid/) for saturated conditions at 350 K. AIMD simulations were carried out with density functional theory (DFT) within the CP2K  [58]  program package using the QUICKSTEP module  [59]. Here, the hybrid Gaussian and plane waves (GPW) approach is used to calculate the energies and forces on the atoms. The molecularly optimized double-z basis set (MOLOPT-DZVP-SR-GTH)  [60]  was applied to all atoms together with the generalized gradient approximation (GGA) utilizing the BeckeeLeeeYangeParr (BLYP)  [61, 62]  functional and the corresponding BLYP GoedeckereTetereHutter (GTH) pseudopotentials for core electrons [63e65].
The time constant and the time step were kept the same as for the equilibration. Our open source program TRAVIS (Trajectory Analyzer and Visualizer) was used to examine the simulated systems  [79]. This powerful tool enables the time-dependent investigation of structural features of the solvent and the solute, intra-and intermolecular interactions within or between the components and the elucidation of chemical reaction mechanisms by calculating different distribution functions between relevant atoms and positions of the observed systems. The most used features are radial distribution functions (RDFs) and distance distribution functions, which are visualized with the aid of the program gnuplot (version 5. 0)  [80]  for the generation of two-and three-dimensional plots of functions, data, and data fits or with the xm-grace software  [81].
Acknowledgements We thank  Cyprien Poirier  for fabrication of the PVC substrates and  Mario S. Rodrigues  for many fruitful discussions. J. C. , A. N. and A. S. acknowledge funding from the  European Union 's  H2020   Framework Programme/ERC Starting Grant  agreement number  637748-NanoSOFT. L. B. acknowledges support from the  European Union 's  FP7 Framework Programme/ERC  Advanced Grant Micromegas and funding from a PSL chair of excellence. J. C. , A. N. , L. B. and A. S. acknowledge funding from  ANR  project  BlueEnergy.
Acknowledgments: This research is funded by  Vietnam National Foundation for Science and Technology Development (NAFOSTED)  under the grant number  104. 05-2018. 336. Author contributions: Writing-original draft preparation,  Thi Kim Ngan Tran. ; software,  Huu Loc Ho ; data curation,  Huu Vinh Nguyen ; conceptualization, Bich Thuy Tran; and methodology,  Trung Thanh Nguyen ; formal analysis,  Phuong Quynh Thi Bui ; and writing-review and editing,  Long Giang Bach. All  authors have read and agreed to the published version of the manuscript. We thank  Ngo Thi Cam Quyen ,  Nguyen Thi Hong Tham ,  Nguyen Duy Trinh ,  Vo Nguyen Dai Viet ,  Nguyen Tra Mi ,  Tran Van Thuan , and  Lam Van Tan  at  Nguyen Tat Thanh University  for their assistance with this study.
Acknowledgements This work was supported by the  National Natural Science Foundation of China  ( 51205274 ), the  National Natural Science of Shanxi Province Science (2016011039) , the  Talent project of Shanxi Province  ( 201605D211020 ),  Higher School Science and Technology Innovation Project of Shanxi  ( 2016137 ), the  Graduate Education Innovation Fund  ( 02100738 ), the  Technology Major Project of the Shanxi and Technology Department  ( 20121101004 ) and the  Key Disciplines Construction in Colleges and Universities of Shanxi  ([2012]45).
1 C; 0. 3 C; 0. 5 C and 0. 7 C. A total of 5 mL of each solution was determined at flow time (t) using an Ostwald viscometer. The flow time of the solvent (chloroform) is expressed as t 0. The obtained data can determine specific viscosity and reduction viscosity. Further, the curves of PMMA concentration against the reduction viscosity can be determined. The intercept value obtained from the linear regression equation curve included in the Mark-Houwink Sakurada equation is g = K [Mv] a to obtain the molecular weight of PMMA. Its characterization was carried out by FTIR and SEM of the synthesized PMMA.
Determination of measurement range The measurement range is realized by measuring the potential of the uric acid solution with a concentration of 10 À8 -10 À3 M at pH optimum. From the data showing potential differences of measurement results, we created a curve showing the relationship between potentialand the log concentration (log C) of uric acid solution, along with further resulting linear regression equations and nonlinear lines. Measurement range was obtained from the curve in the concentration range, which still shows a linear line.
Our solution is measured for potential using E7 and E1 as a reference. The calculation of selectivity coefficient (K i,j ) is performed by inserting the potential value into the equation. The calculation result data of K i,j for the uric acid solution concentration of 10 À4 M with the addition of urea solution can be seen in Table  7. Data in Table  7  show that measurements using E1 or E7 have a value of K i,j < 1; the higher concentration of urea is added, and then the selectivity coefficient value becomes higher. In the calculation of K i,j if the obtained value of K i,j < 1, it can be said that the used methods include more selectively against the analyte. It can be concluded that the measurement of carbon paste electrodes/MIP (E7) is more selective against uric acid and is not interfered by urea.
Determination results of accuracy Accuracy is the ratio of the measured concentration with the actual concentration. In this study, the accuracy is calculated via the concentration of uric acid in the measurement range of 10 À6 -10 À3 M. The potential value of the measurement results of each concentration incorporated into the linear regression equation of the standard curve is used to obtain the concentration of uric acid solution. Furthermore, accuracy is determined by comparing the concentration of uric acid solution from the calculation results with the actual concentration of uric acid. The calculation accuracy data of uric acid solution 10 À6 -10 À3 M using E7 are shown in Table  9. The average accuracy value that is acceptable for the concentration range of 10 À6 -10 À4 M is 80-110%, while for concentration of.
NSE and PFG-NMR: Probing the cation CoM diffusion at the ns/nm and (ms/μm) scale. To extract D lr , the long-range translational diffusion coefficient of the IL cation CoM, we introduce in the NSE data, the contributions of (i) the local diffusion within an aggregate and of (ii) the side-chains tumbling motion, both easily measured by ToF QENS in the ps time-scale. We show that the resulting NSE data contribution can be accounted for by a simple Q/time master curve (Fig. 4 ) i. e. that the diffusive motion associated with D lr obeys a DQ 2 law. This is a strong evidence that D lr is related to a genuine long-range translational motion with a translational diffusion coefficient D lr NSE. We also probe BMIM-TFSI on the microscopic scale (μm and ms) by PFG-NMR (Fig. S6 ). The resulting self-diffusion coefficient, D t NMR = 2.
Materials and Methods All the experimental data are measured at 298 K. BMIM-TFSI. 1-butyl-3-methyl imidazolium bis(trifluoromethanesulfonyl imide (BMIM-TFSI, electrochemical grade, Purity ≥ 99. 9%, anhydrous, H 2 O ≤ 0. 005%) was purchased from Solvionic. To avoid gas solubility the BMIM-TFSI was transferred from the initial container to a number of 5 ml vials then crimped with a septum. This operation was done in a glove box. The BMIM-TFSI samples used for all the experiments described in the present paper were extracted from these vials using with needles and syringes. Neutron scattering. QENS measurements were performed on the LET cold chopper spectrometer (ISIS, Chilton-Didcot, UK)  26  in its repetition rate multiplication mode  27. With this setting, successive wavelength bands are selected within each of the incident neutron pulses.
Acknowledgements The authors thank  Priscillia Soudant  and  Cristina Iojoiu  ( LEPMI, Grenoble ) for providing access to the NMR spectrometer. F. F. , Q. B. , P. J. and J. M. Z. thank the  Programme CEA transverse NTE  for funding. Q. B. was supported by an Outgoing  CEA fellowship  from the  CEA-Enhanced Eurotalents program , co-funded by  FP7 Marie-Sklodowska-Curie COFUND program  (Grant Agreement  600382 ).
Measurement of dissolution rate Acquisitions of the kinetics were made thanks to optical microscopy. The method was developed by Marc  [8]  and consists in following the projected areas of UO 2 particles during dissolution. Image treatment was done with a homemade software developed on Scilab  [23]  to extract areas and perimeters of every particles. Dissolution rates r, in m•s À1 , were calculated according to equation  (19). Several particles were followed in order to have a mean dissolution rate. AðtÞ ≈ Aðt 0 Þ À X tÀDt t¼t 0 P ðtÞrDt: ð19Þ To get a value in mol•m À2 •s À1 , dissolution rates were converted according to equation  (20). r½m•s À1 ¼ M UO 2 r UO 2 r½mol•m À2 •s À1 : ð20Þ This analytical technique enables a very small quantity of solid, less than 1 mg, and a precise in-situ following of the dissolution.
Dissolution curve profile The uranyl nitrate concentrations in the solution after dissolution were measured thanks to ICP-AES and were equal to the ones before dissolution, confirming there is no accumulation of species in the bulk. The resistance fractions f e;HNO 3 were calculated according to the apparent dissolution rates with D HNO 3 chosen according to literature data  [12] : 3 Â 10 À9 m 2 •s À1. The external resistance was always lower than 0. 01%, which means the nitric acid diffusion rate does not impact the kinetics. A typical dissolution curve is shown in Figure  3. The kinetics at each times were approximated by equation (  21 ) and are represented in Figure  4. rðtÞ ¼ Aðt þ DtÞ À AðtÞ P ðt þ DtÞDt : ð21Þ It was stated previously that the external resistance fraction for the catalyst must be lower than 0.
This leads to the expression equation (  26 ) for the catalyst concentration. ½Z B ¼ n Z n H ð1 À XÞ½HNO 3 0 : ð26Þ The maximum rate respecting this condition is expressed by the linear expression equation  (27). This relation is represented in green in Figure  7  for particles whose size equals 8 mm. Smaller particles were thus promoted for the kinetic acquisition. However some experimental data are above the maximum rate value for a 5% tolerance. If the tolerance were increased to 10%, all the experimental data would be under the maximum rate above which the reaction is impacted by mass transfer. We consider for the following experiments that all data were measured under chemical control. r app;max ¼ 0:05k d;Z 1 v þ ð1 À XÞ½HNO 3 0 n H : ð27Þ Experimental points were fitted with the expression of the kinetics defined in Table  5.
Acknowledgments: We thank the  ANR  for funding for the  MESOPIC  Project ( 2015-2019 ), No. ANR-15-CE07-0005. We thank  Willy Vayaboury  ( Alamanda Polymers, Inc. ) for the kind supply of PLL polymers. Hervé Cottet thanks the support from the  Institut Universitaire de France  (junior member, 2011-2016). Feriel Meriem Lounis thanks the  Ministry of High Education and Scientific Research of Algeria  for the research fellowship.
Standard procedures were used for pre-edge subtraction and data normalization in order to isolate the EXAFS function (c). The isolated EXAFS oscillations were accomplished by a smoothing spline as realized in the program VIPER. 44 The data were tted using the ab initio code FEFF 7. 0 which was used to calculate the theoretical phase and amplitude functions that subsequently were used in the non-linear least-squares renement of the experimental data. 45 The chloride concentration in both phases was determined with a bench top total reection X-ray uorescence (TXRF) spectrometer (S2 Picofox, Bruker). X-ray diffraction powder patterns were recorded at room temperature with a Seifert 3003 T/T X-ray diffractometer equipped with a scintillation detector. X-ray type: Cu K a operating at 40 kV and 40 mA, scanning range: 10-80 (2q), step width: 0.
The experimental data with the mixer settlers showed that two stages, when working at an LP : HP phase ratio of 2 : 1 were needed to successfully separate Dy from the Nd. Aer extraction, part of the raffinate containing mainly Nd was contacted with a stoichiometric amount of oxalic acid and stirred at 25 C during 30 min. The light pink precipitate that was obtained was ltered, washed with water and ethanol and then calcined at 950 C during 3 hours. The blue powder that was obtained was analyzed by XRD and corresponded to Nd 2 O 3. 71 The dissolution of this powder in concentrated HCl and its quantication with ICP-OES indicated a purity of 99. 87% and 0. 13% of Dy. The less polar phase obtained from the mixer settler, rich in Dy and containing Nd was scrubbed manually in a separatory funnel, 5 times, with 6 M CaCl 2 and then the Dy was stripped with water, precipitated with oxalic acid and calcined at 950 C.
Acknowledgements The research leading to these results has received funding from the  European Community 's  Seventh Framework Programme  ([FP7/2007-2013]) under grant agreement no. 607411  ( MC-ITN EREAN: European Rare Earth Magnet Recycling Network ). This publication reects only the author's view, exempting the Community from any liability. Project website: http:// www. erean. eu. Mehmet Ali Recai Önal (KU Leuven)  is acknowledged for milling the magnets. The authors thank  Stefan Möwius  ( BEC Gesellscha für Produktmanagement GmbH ) and  Žiga Erman  ( Magneti Ljubljana ) for providing the NdFeB magnet samples, the  FWO  for the postdoctoral fellowship of TVDH and the  VLAIO  for the PhD scholarship to BO.
Acknowledgments: S. K. S. is thankful to  SERB-DST  for financial support. Author Contributions: For research articles with several authors, a short paragraph specifying their individual contributions must be provided. The following statements should be used S. K. S. , R. H. and C. L. conceived and designed the experiments; R. N. , N. G. , A. K. S. , D. S. and C. S. performed the experiments; R. N. , N. G. , A. K. S. , F. P. , S. K. S. , R. H. and C. L. analyzed the data; R. H. and C. L. contributed reagents/materials/analysis tools; S. K. S. , R. H. and C. L. wrote the paper. "Authorship must be limited to those who have contributed substantially to the work reported.
Acknowledgements:  M. Öner  thanks the  Scientific and Technological Research Council of Turkey  (TUBITAK, Project No. 215M355 ), and  M. Bechelany  thanks the  Campus France  ( PHC  Bosphore No. 35211XD ) for funding this work under a  Bilateral Cooperation Program between Turkey and France. G. Keskin  and  G. Kızıl  gratefully acknowledge  TUBITAK  for a scholarship.
The chemical potential of PAH in the ionic liquids was calculated by the free energy perturbation (FEP) method, implemented using the USER-FEP package available in LAMMPS. One solute molecule, naphthalene in this study, was progressively activated in a simulation box containing the IL solvent by means of a coupling parameter l that affected the solute-solvent interactions (Lennard-Jones pair terms and Coulomb charges on the solute). At l = 0, one solute is present in the simulation box but does not interact with the solvent. At l = 1, the solute interacts fully with the solvent. The path between these endpoints was sampled in 40 intervals (stages) using the FEP technique. At each value of the activation parameter, the system was equilibrated for 600 ps, after which time, the free energy difference between two successive l points is sampled for 1.