dataesr/scientific-paragraphs-categorization huggingface dataset:
Introduction Heat resistant High Performance (HP)-Nb alloys are commonly used in both chemical and energy industries owing to their low chemical reactivity combined to good mechanical properties at high temperatures. HP-Nb alloys are fully austenitic steels with a high amount of nickel (~35 wt%), and chromium (~25 wt%). Alloying elements such as niobium, titanium and zirconium are added to form the carbides network on the basis of their excellent mechanical properties  (Andrade et al. , 2015). A Thermo-Calc simulation of this type of alloy using the TCFE8 database is presented in Figure  1. In its as cast state, HP alloys microstructure consists of a nickel and chromium-rich austenitic matrix associated with an interdendritic network of chromium and niobium-rich carbides (M7C3 and NbC respectively).
as TiC (de Almeida et al. , 2003a). They conclude that the dissolution of NbC precipitates is controlled by the amount of Ti initially present in the NbCs, and that the addition of Ti in the composition lead to a smaller amount of G-phase, which is beneficial for mechanical properties. (Buchanan et al. , 2014a). The silicon is another critical alloying element for HP alloys. A study by  Dewar et al. (Dewar and Gerlich, 2013) , combining thermodynamic calculations (performed on the Thermo-Calc software) and experimental measurements, has highlighted the predominant role of silicon and nitrogen elements over the transformation kinetics and stability domains of NbC. Experimentally, Almeida (Pedro  Ibañez et al. , 1993)  has also stated that increasing the amount of Si in the alloy increases the kinetic of the NbC to G-phase transformation.
F. Rauch and Véron, 2014). ASTAR acquisitions were performed on a field-emission transmission electron microscope at 200kV (JEOL 2100F). Virtual Dark Field images are reconstructed from any selected diffraction pattern. This allows an enhanced analysis of minority phases  (Portillo et al. , 2010). The crystallographic data of the different phases are listed in Table  2. sectioning and SEM imaging, to reconstruct the microstructure in the three dimensions. The adapted procedure is more detailed in  (Baulin et al. , 2019). The pixel size was set to 10 nm in x, y and z directions. Serial FIB sectioning was done with a current of 700 pA at 30 kV.
Acknowledgments This work was financially supported by the  ANRT (Association Nationale de la Recherche et de la Technologie ) through Project  2015/0205. Thanks are due to the Clym platform (www. clym. fr)for access to the FIB-SEM microscope. This research has benefited from characterization equipment of the Grenoble INP -CMTC platform supported by the  Centre of Excellence of Multifunctional Architectured Materials  " CEMAM" n°ANR-10-LABX-44-01  funded by the Investments for the Future programme Declaration of interest None.
Acknowledgements This project received funding from the  European Union 's  Horizon 2020 research and innovation program  under grant agreement no. 760921  ( PAN-BioRA ) and under grant agreement no. 872869  ( Bio-Tune ), and  TerminAnion   ANR  project ( ANR-20-COVI-0082 ). Yana Voronova  is thanked for the illustration in Figure 1.
Acknowledgements We would like to thank  Sandrine Mathieu  from  Institut Jean Lamour (CC-MEM ) for giving us high-quality SEM images of TiO 2 powder mixes within a short time. We also thank  Mathieu Pinault  and  Vincent Mertens  from the  CEA Saclay  for providing us with the  Ultra 55 Zeiss  for observing sepiolite and pigments. Finally, we thank  Nicolas Volle  for delivering sepiolite and pigments in a reduced time and for all the advices and discussions concerning the characterisation results.
Characterization methods Fourier transform infrared (FTIR) spectra were obtained in the spectral range from 4000 to 650 cm -1 (4 cm -1 of resolution) with a Bruker Vector 22 (KBr dispersion). The Raman spectra from all complexes were collected on a RFS 100 FT-Raman Bruker spectrometer equipped with a Ge detector using liquid nitrogen as the coolant and a Nd:YAG laser emitting at 1064 nm. The laser light, with a power varying from 30 to 150 mW, was introduced and focused on the sample, and the scattered radiation was collected at 180°. For each spectrum, an average of 1024 scans was performed at a resolution of 4 cm -1 over a range from 3500 to 50 cm -1. The OPUS 6. 0 (Bruker Optik, Ettlingen, Germany) software was used for Raman data acquisition. For the lanthanide and heterobimetallic complexes, nuclear magnetic resonance (NMR) spectra were obtained using a Bruker Advance 600 MHz spectrometer at room temperature in deuterated solvents.
Total correlation spectroscopy (TOCSY1D) spectra were recorded by selective irradiation of different aromatic hydrogen atoms of the complex with a selective pulse. The spectra were recorded after magnetization transfer at 120 ms of mixing time. 1 H{  13  C} heteronuclear single quantum correlation (HSQC) NMR experiments were recorded using the spectral widths of 12 000 and 24 000 Hz for the 1 H and  13  C dimensions, respectively. The number of collected complex points was 1024 for the 1 H dimension with a recycle delay of 1. 5 s. The number of transients was from 24 to 48 depending of the sample and 128 time increments were recorded in the  13  C dimension. The 1 J H-C used was 145 Hz. Prior to Fourier transformation, the data matrices were zero filled to 1024 points in the  13  C dimension.
1  H{  13  C} heteronuclear multiple bond correlation (HMBC) NMR experiments were carried out using the spectral widths of 12000 and 24000 Hz for the 1 H and  13  C dimensions, respectively. The number of collected complex points was 1024 for the 1 H dimension with a recycle delay of 2. 0 s. The number of transients was from 16 to 32 depending of the sample and 128 time increments were recorded in the  13  C dimension. The 3 J H-C used was 8 Hz. Prior to Fourier transformation, the data matrices were zero filled to 1024 points in the  13  C dimension. Data processing was performed using standard Bruker Topspin-NMR software. The central solvent line was used as an internal chemical shift reference point. Mass spectra (MS) were recorded using Q TOF 1er (Waters) spectrometer: source electrospray (ESI) or DSQ Thermo Fisher Scientific spectrometer equipped with chemical ionization source (NH 3 ).
UV-Vis spectra were recorded Scheme 1. Synthesis of the heterobimetallic complexes, RuL 1 -NdL 3 (i) and RuL 2 -NdL 4 (ii). Numbering of the hydrogen and carbon atoms are identified as red and blue labels. using a Varian spectrophotometer model Cary 5000 in the region of 800 to 200 nm (resolution of 1 nm) using Cary WinUV software. Elemental analyses of C, H, N and S were performed on a Carlo Erba instrument (EA 1110). Luminescence spectra were measured at room temperature using a Jobin-Yvon Model Fluorolog FL3-22 spectrometer equipped with a H10330-75 Hamamatsu detector, TE: cooled NIR-photomultiplier module and a 450 W Xe excitation lamp. Excitation and emission spectra were recorded under CW excitation and were corrected with respect to the Xe lamp intensity and spectrometer response. Fluorescence intensity decays were obtained using the time-correlated single-photon counting technique.
Conclusion Previous studies report a synergistic interactions between ionic and nonionic polyethylene oxide surfactants, which arises due to electrostatic attractions between headgroups in the mixed surfactants, in addition to hydrophobic interaction between tails. 34, 35, 52  I  contrast, this study reports an antagonistic effect in mixtures of P 2 W 17headed surfactants and C 12 EO 6. Data from SANS, tensiometry and conductometry were used to study and quantify the unfavourable interactions between the two surfactant species and determine the micellar compositions of the mixtures. An unfavourable interaction was previously observed for Brij35/alkylediyl-α-ωbis(alkyldimethylammonium) dibromide, which similarly increased with increasing amount of Brij35 and decreased as the tail length of the ionic species increased.
Acknowledgements Funding:  A. Di. thanks  University of Bath and China Scholarship Council  for supporting her PhD studies. The authors would like to thank the  ISIS Neutron and Muon Spallation Source  for the award of beam time on beamline LARMOR and LOQ (experiment nos. 1810278 and  1720185 ) that contributed to the results presented here. The raw SANS data can be found at DOI:  10. 5286/ISIS. E. RB1810278  and  10. 5286/ISIS. E. RB1720185 , while the CMC data and reduced SANS data supporting.
An IR pc-LED was constructed using a blue pumping LED. For this a Xicato XTM LED module was used, operated at a constant current of 130 mA, corresponding to a voltage of 16. 7 V. Its spectral radiant flux was obtained using a Thorlabs S401C thermal power meter. Computational method. Diabatic potential energy surfaces and derived configurational coordinate diagrams were calculated for metal-to-metal electron transfer states of Eu 2+ /Tb 3+ mixed valence pairs in CaS and SrS, using the results of independent embedded cluster calculations as proposed in refs. 22, 23. The electronic structures of the electron donor (Eu) and acceptor (Tb) octahedral embedded clusters (LnS 6 M 6 ) 2+ and (LnS 6 M 6 ) 3+ (M = Ca, Sr) were obtained with the suite of programs MOLCAS,  76  using D 2h symmetry, in two-step spin-orbit coupling state-average restricted-active-space self-consistent-field (SA-RASSCF)/multi-state second-order perturbation theory (MS-RASPT2)/restrictedactive-space state-interaction spin-orbit (RASSI-SO) DKH calculations.
Acknowledgements J. J. J. and D. V. d. H. acknowledge the  UGent Special Research Fund  ( BOF/PDO/2017/ 002101  and  BOF16/DOC/327 ). This work was partially supported by  Ministerio de Economía y Competitividad, Spain (Dirección General de Investigación y Gestión del Plan Nacional de I + D + i ,  MAT2017-83553-P ). We acknowledge the  Fund for Scientific Research-Flanders (FWO)  for financial support (project  I002418N ) and a travel grant.
Characterizations of gels Rhelogy measurements were realized using a Physica HCR 301 (Anton Paar) rotational rheometer equipped with a disk and a cone forming the measuring system suited for high viscosity samples. The rheometer is also equipped with a Peltier temperature control system that can regulate the temperature in a range from -40 to 200°C. The measurements were monitored by the Rheoplus software. All experiments were performed at 20°C and the viscosity was checked for frequencies ranging from 0. 1 to 10 Hz. The viscoelasticity of selected samples was characterized in terms of the elastic modulus (G') and the loss modulus (G''). X-ray diffraction (XRD) measurements were performed with a Rigaku Ultima IV diffractometer using an air-dried sample of 2 wt % supramolecular gels. An FT-IR was conducted using a spectrometer (Thermo-Fisher Scientific Nicolet 6700 FT-IR) equipped with an MCT detector with a resolution at 4 cm -1.
Predictive performances of various machine learning methods We implement the machine learning classification with a code written in Wolfram Mathematica, with which we compare the performances of several methods: nearest neighbors (k-NN), Naïve Bayes, Random Forest, Logistic Regression, Neural Network, Support Vector Machine (SVM), Decision Tree, and Gradient Boosted Tree. As can be seen in To mitigate the risk of over-fitting, we evaluate the predictive performances of each method using a leave-one-out cross-validation (LOOC) procedure, with a two-class distinction (gel or non-gel). It means that we take out one solvent from this list and train the machine learning algorithm with the remaining 26 solvents. Once the classifier has been trained with the set of 26 solvents, we test whether it can correctly predict the class of the solvent that was left out.
Once the four guidelines (i)-(iv) have been fulfilled, we compare the resulting behavior of cloak, obstacle, and reference under time-harmonic excitation by a line source oscillating along the y-direction at angular frequency ω (see Figure  2 ). Importantly all elements, i. e. homogeneous media and lattices are meshed and computed using finite elements (COMSOL MULTIPHYSICS PDE modules with MUMPS solver). In absence of a source, the displacement-vector field u satisfies.
Acknowledgements We acknowledge  R. V. Craster  ( Imperial College ),  A. B. Movchan  ( University of Liverpool ),  D. Colquitt  ( University of Liverpool ),  V. Pagneux  (LAUM) and  V. Laude  ( CNRS ) for discussion. This project has been performed in cooperation with the  EIPHI Graduate School (contract  " ANR-17-EURE-0002 ") and this work was also supported by the  French Investissements d'Avenir program , project  ISITE-BFC  (contract  ANR-15-IDEX-03 ). M. W. acknowledges support by the  VIRTMAT  project within the  Helmholtz program  " Science and Technology of Nanosystems " (STN) and by the  Excellence Cluster "3D Matter Made  to Order".
The apparent activation energy of creep Q app was also calculated; interestingly, it is proved that Q app is similar to the activation energy of slow β relaxation E β. The characteristic relaxation times of the creep process were also determined by fitting to a distribution of discrete relaxation times. Combining the whole set of data one can speculate that β relaxation process, stress relaxation and creep have a similar physical origin, namely, the structural heterogeneity in MGs.
Acknowledgements This work is supported by the  NSFC  (Grant Nos. 51971178  and  11672299 ), the research of JCQ was supported by the  Fundamental Research Funds for the Central Universities  (Nos. 3102019ghxm007  and  3102017JC01003 ),  Astronautics Supporting Technology Foundation of China  ( 2019-HT-XG ), the  Natural Science Foundation of Shaanxi Province  (No. 2019JM-344 ) and  Opening fund of State Key Laboratory of Nonlinear Mechanics  ( LNM201911 ). D. C. and E. P. acknowledge the financial support from  MINECO  (grant  FIS2017-82625-P ) and  Generalitat de Catalunya  (grant  2017SGR0042 ). YJW was supported by the  Youth Innovation Promotion Association of Chinese Academy of Sciences  (Grant No. 2017025 ).
Materials and Methods As in our previous study of the 3 B 1 H 2 O molecule  [19] , quantum mechanical calculations were performed in vacuo by means of the Gaussian09 program package  [42] , using the CASSCF  (8, 8) , UHF, ROHF levels of theory and a 6-311++G(2d,2p) basis set. Geometries were optimized and taken at the ROHF and UHF spin-contamination annihilated levels, for the ROHF and UHF wavefunctions, respectively, (O-H bond length and HOH angle negligibly differ by only 0. 001 bohr and 0. 3 degrees between the two computational levels). CASSCF computations were performed at the UHF optimized nuclear structure and using as starting guess the UHF spin contamination annihilated natural orbitals. Natural orbitals were obtained through the pop = no option and the two magnetic orbitals were recognized, based on their occupation numbers.
These latter are by definition equal to 1 for the ROHF model and resulted either equal to 1 or marginally different from this value (highest deviation being 0. 0003) for the other two adopted models. The magnetic spin density s m is obtained through the sum of the magnetic orbital densities. Details on the evaluation of the electron spin density for the various considered wavefunction models are reported in Section S1 (Supplementary Materials). Topological analysis of the various scalar fields was performed through modified versions of the AIMPAC  [43]  and Multiwfn  [44]  program packages. The latter was employed for evaluating the spin density basins bounded by s = 0 isosurfaces and their properties. Details on the use and changes made to AIMPAC and Multiwfn packages are illustrated in Section S1.
The ball-and-stick pictures (Figures  3  and 4  and Figure  S9 ) were obtained through the code Diamond v3. 21  [39] , while VESTA 3 [45] and UCSF Chimera  [40]  were used for the 3D images. VESTA 3 was employed for the spin and magnetic orbitals densities isosurface representations (Figure  S1 ) and UCSF Chimera for those of the basins bounded by s = 0 isosurfaces (Figure  5 ).
D. Change in the dry deposition velocities of iodine as a function of environmental variables and the physiological properties of the grass During MIOSEC 2, the deposition velocities varied by more than on order of magnitude and values produced by the model varied as the same of measurements results. Although the data is very limit on statistical significance, the reasons to affect the dry deposition velocity during MIOSEC 2 are the mechanical turbulence and, more specifically, in the wind friction velocity (Fig. 3 ). These differences are due to the variations existing between the wind frictions velocities (approximately on order of magnitude) measured at the same moment of experiments. Deposition velocities are higher during the periods of strong winds than during periods of light winds.
E. Comparison of the measured dry deposition velocities with the modelled dry deposition velocities The measured dry deposition velocities are comparable with the modelled dry deposition velocities and, when the former are related by a function to the latter for each of the measurement campaigns, they correlate linearly with co rrelation coefficients (R 2 ) of 0. 61 and 0. 71 for MIOSEC 2 (Fig. 6 ) and MIOSEC 3 (Fig. 7 ), respectively. The measured data are generally 15-30% lower than those modelling results during both MIOSEC 2 and 3. The average of the deviations in absolute value compared to the measured values (Mean Absolute Percentage Error, MAPE) is 10% and 5% during MIOSEC 2 and 3, respectively. Knowing that the solubility of SO 2 is higher than that I 2 and R g0 and R cut0 being parameters based on solubility and semi-redox reactivity of the gaseous specie, the overestimated results of model could be explained by the fact that approximations consisting to apply values references of R g0 and R cut0 from SO 2 to I 2 were used in the model in place of the reference values specific to I 2.
The deposition velocities measured in summer (MIOSEC 3) depend on both the wind friction velocities and the openness of the stomata. They are lower in autumn when they are mainly dependent on the wind friction velocities because of the closure of the stomata. The data obtained during this study agree with those reported in the literature for experiments conducted under the same conditions. However, they differ from the data obtained during experiments conducted in experimental chambers where there is no atmospheric turbulence. It should be noted that this study consisting of modelling the deposition of I 2 and comparing the results of model with values obtained experimentally is original. To improve model, the approximations made must be replaced by the parameters specific to I 2. The model is not suitable for atmospheric process for prognostic pollution models, as it requires measurement of a range of parameters.
In this work, large-scale MD simulations have been performed using LAMMPS code  (Plimpton, 1995)  and we have used OVITO  (Stukowski, 2010)  to visualise the relaxed atomic structures. For all calculations, the X, Y and Z axes have been respectively parallel to 11 ¯0 , 111 and 1 ¯1 ¯2 directions in order to investigate the stability of edge dislocation dipoles of nickel in the presence of hydrogen and vacancies. Moreover, the use of periodic boundary condition implies each dipole can interact with an infinite number of dislocations. Therefore, two dipole configurations, which are called multipole and isolated dipole configurations have been studied. For both cases, the formation of dipolar configuration has been performed following the method presented in the work of  Tichy et al. (Tichy and Essmann, 1989)  and  Chang et al.
Numerical simulations The finite-difference time-domain method implemented in commercial software was employed from Lumerical Inc. (Canada). Optical near-field calculation of the electric field intensity distribution was performed at a wavelength that is coincident with the absorption band of the chosen emitter (λ = 785 nm). Fluorophore emission was studied by representing a fluorophore as an oscillating electric dipole. Both absorption μ → ab and emission μ → em dipoles were assumed randomly oriented, and the respective optical response was averaged over all their possible orientation and locations on the surface. A computation cell was defined with lateral dimensions of 20 × 20 µm along the structure surface and height of 8 µm was used. Perfectly matched layer boundary conditions were applied to all boundaries.
Cartesian coordinates were used and the axes in the plane of the structure are noted perpendicular (t) and parallel (||) and the axis perpendicular to the structure as z. The emitter was placed 15 nm above the gold corrugated surface in the z direction. The wavelength-dependent refractive index of gold n m was modeled by fitting a Drude-Lorentz model to data from the CRC Handbook on Chemistry and Physics while the refractive index of water as bulk medium was assumed nondispersive with n s = 1. 332. To study the spectrum of supported plasmonic modes, the MPG structure was illuminated with a plane wave source from above the bulk dielectric with refractive index n s. Monitor planes were used 300 nm below and 700 nm above the surface to record the electrical field and calculate transmission and reflectivity.
TEM experiments and data processing All TEM experiments were performed on a JEOL ARM 200F microscope equipped with a CEOS aberration corrector for the objective lens and a cold field emission electron source. 32 We used a 200 kV acceleration voltage. Liquid STEM imaging was performed using a liquid-cell TEM holder commercialized by Protochips Inc. A colloidal suspension of citrate-coated gold NRs dispersed in an acidic saline solution containing 1 M of NaCl and 10 -2 M of HCl was encapsulated in the liquid-cell by using the conventional loading process. 22, 23 The Au spacers of the liquid cell were 150 nm thick and the experiments were performed in the corners of the observation window, where the liquid thickness is minimum. The acidic saline solution was continuously flowing into the liquid-cell during the experiment with a flow rate of 5 µL min -1.
STEM HAADF imaging was performed with a pixel dwell time of 5 μs and a probe current of 1. 1 10 8 electron per s. The electron dose rate was then tuned with the STEM magnification. The dose rate given in electron per s per Å 2 , can be calculated by dividing the probe current by the irradiated area (i. e. the image area in STEM mode). Videos of NRs etching were acquired with a frame rate of one image per second using Digital Micrograph software. The length and width evolution of NRs during the etching processes was extracted with an automated video processing using Fiji and a homemade Python code. Aberration-corrected HRTEM imaging was exploited to study the spatial distribution of citrate coating on NRs deposited on a thin carbon film. Using the CEOS aberration corrector, the first order aberrations (A1 and C1 (i.
Grand canonical monte carlo (GCMC) simulations At first, the atomic position of a 13 nm long and 5. 8 nm wide NR was calculated with the Nanofabric software. 33 Then, the Au-Au interaction is modeled by a tight-binding semi-empirical potential within the second moment approximation. Such model is particularly well suited to model transition and noble metals where the cohesion is governed by the d-electron band. 34, 35 The parameters for gold, fitted on the bulk cohesive energy, lattice parameter and elastic constants, can be found in Chmielewski et al. 36  This model, both fast to compute and accurate, is then implemented in a MC code using GC algorithm with fixed temperature and Au chemical potential (µ Au ). The GC algorithm used consists in a series of MC steps. Each step randomly alternates displacement moves but also attempts to incorporate and remove Au atoms in a previously defined active zone.