dataesr/scientific-paragraphs-categorization huggingface dataset:
Tablet preparation Cylindrical tablets were prepared from binary mixtures of CFI (one day after its manufacture) and MCC or DCPA as diluent. Each diluent was mixed in various proportions with caffeine: 10, 20, 30, 40, 50, 60, 78 and 90 wt% of CFI for MCC and 20, 40, 60 and 80 wt% of CFI for DCPA. The blending was performed with a tridimensional mixer (Turbula R T2F) at a rotational rate of 49 rpm for a duration of 10 minutes. Series of pure CFI and MCC tablets were also made. All tablets were produced at a constant mass (about 300 mg) by using a compaction simulator Styl'One Classic (MEDEL'PHARM, Beynost, France) and its data acquisition software (Analis, 2. 03 version, MEDEL'PHARM). Standard Euro D tools with flatfaces of diameter 11. 28 mm were fitted on the simulator. Refer to  [14]  for a complete description of this single station press.
Diametral compression test Diametral compression tests were performed on tablets one day after their fabrication using a tensile test device (ElectroPulsTM E10000, Instron R , Elancourt, France) and its data acquisition software (WaveMatrixTM, Instron R ). A sensor of 1 kN was used. Diametral compression tests were performed at constant velocity of 0. 1 mm. min -1 with an acquisition rate of 10 Hz. A minimum of three tablets per composition and per compression load were tested. The maximal diametral crushing force F was measured for each tablet and the tensile strength was calculated using the classical equation  [17] : σ T = 2F πDt (1) 3 Results.
's model  [22]  and Juban et al. 's model  [14]. Data required to apply these models were determined using the methodology already described in  [14]. Especially, for each composition studied, the relative density and the porosity of tablets were calculated and the hardness measurements were performed by using the same device and method. The mean relative deviations between experimental and predicted data calculated from the three predictive models were given in table  3 , showing the good ability for all models to predict the tensile strength of binary tablets. Nevertheless, Wu et al. 's model could not be applied for binary mixtures composed of CFI/DCPA, because it has been impossible to manufacture pure tablets of DCPA due to important binding and sticking phenomena occurring during the direct tableting process.
Small-angle neutron scattering measurements In order to gain additional insight into the structure of the bulk phase, SANS measurements were  the ellipsoidal model fits the data quite well (see ESI for fits), although the fit is poorer at 24 mol%. This is potentially because an incipient PNPP at this composition changes the form of the scattering data without being obvious as a peak, due to the low q scattering that is present. The ellipsoidal model does not fit the data at x ≥ 0. 32. The Teubner-Strey model, which has the following form, can be used to fit the data across all compositions (see ESI). [122] [123] ( ) = + !"#$%&' (4) where a, c 1 and c 2 are empirical fitting parameters that can be related to three quantities of interest by the following relationships: '-)* +&" = -. / 0 1 2 1 1 (5) $##34 5+$& 43&"5ℎ =.
Acknowledgements The authors are grateful to the  NSF  and  EPSRC  (grant numbers  NSF-CHE-1266032  and  EP/K032062/1 ), the  University of York ,  Heriot-Watt University ,  Montana State University , the  Technical University of Lisbon  and the  Royal Society (International Exchanges Grants)  for funding. Gratitude is also expressed to the  Science and Technology Facilities Council  for neutron scattering beam time at ISIS and the  ILL (SANS Xpress  and  ILL  experiment  6-03-435 ) and to  Professor George.
Acknowledgements The PhD fellowship of M. ALVES was co-funded by the " IDEX (Initiative d'Excellence) program  of the  University of Bordeaux " and the " University of LIEGE" through the international doctoral school program  " IDS-FunMat " supported by the  European Community  ( ERASMUS MUNDUS Doctoral program ). We also thank computational facilities provided by the " Pôle Modélisation " of the ISM and the  MCIA (Mesocentre de Calcul Intensif Aquitain) of the University of Bordeaux  (http:// www. mcia. univ-bordeaux. fr)nanced by the " Conseil Regional d'Aquitaine " and the  French Ministry of Research and Technology. The authors of Liège thank the " Region Wallonne " in the frame of the  CO 2 Green and Flycoat projects , the " Belgian Science Policy" in the frame of the "Interuniversity Attraction Poles Programme (IAP VII/5) -Functional Supramolecular Systems " and the  "Fonds National pour la Recherche Scientique" (F.
These residues are putative candidates to alter the TK substrate specificity. The original L382X/D470X library was constructed to allow for a cooperative adaptation of the TK gst active site towards various modifications in the electrophilic substrate, such as stereochemical inversion,  18  as well as lower oxygenation state, increasing steric bulk, and improved hydrophobic contact zone. 17 In particular, this library has proven useful for the successful identification of variants that are highly active and highly stereoselective for the conversion of generic alkanals,  17  and therefore it seemed to be appropriate also for binding of arylcontaining substrate analogues. Depending on the specific Ph(CH 2 ) n CHO constitution the aryl unit might be expected to Fig. 1  Illustration of the potential binding orientation for arylated aldehydes by superimposing 1c in minimum conformation (cyan) with the experimental binding mode of erythrose 4-phosphate (salmon) in the active site of the yeast TK (PDB entry 1NGS).
Acknowledgements This work was funded by the  Deutsche Forschungsgemeinschaft  (grant  Fe244/9-1  to W. D. F. ) and the  Agence Nationale de la Recherche  (grant  ANR-09-BLAN-0424-CSD3  to L. H. ) within the framework of  Programme Blanc International , as well as by  ESF  project  COST CM1303 Systems Biocatalysis.
ACKNOWLEDGMENT The research reported herein was supported by  King Abdulaziz University (KAU). L. C. and A. J. are grateful to the  KAUST Supercomputing Laboratory  for the resources provided under project  k1087. ABBREVIATIONS 'VASP' Vienna Ab-initio Simulation Package, 'PAW' Pseudopotential Augmented-Wave, 'DFT' Density Functional Theory , ' GGA' Generalized Gradient Approximation , ' PW91 '  Perdew-Wang 1991, 'SD' Total Spin Density , ' CI-NEB' Climbing Image Nudged Elastic Band, 'MEP' Minimum Energy Pathway.
To determine the main porosity characteristics derived from SEM data (i. e. , pore sizes and pore size distributions), 1000 pores for each sample were at least evaluated using the ImageJ 1. 48v software. Pores with area inferior to 20 nm 2 and superior to 1. 25 × 10 5 nm 2 were ignored to avoid counting of improbable values. Since pore circularity values revealed from ImageJ analysis varied from 0. 80 to 0. 90 (assuming that «0» corresponded to an infinitely elongated polygon and «1» was related to a perfect circle), pore diameters were calculated assuming circular pore shapes. DSC-based thermoporometry was used as an independent quantitative technique for determining pore sizes and pore size distributions. The basic principles of this technique are well-known  [25, 26]. In this study, thermoporometry was performed using water as a penetrating liquid.
SEM and EDX Analyses of CER-Based Films Typical SEM images of CER films before extraction of [HPyr][BF 4 ] and after extraction of the latter are presented in Fig. 7. As it was expected, both CER ext and CER 40 samples (Fig. 7a, c , respectively) exhibited compact and nonporous structures, whereas CER 20ext and CER 40ext samples (Fig. 7b, d , respectively) displayed a nanoporous structure with pore diameters ranging from 25 to 170 nm, depending on their CER/IL composition. Pore sizes generally increased and pore size distributions widened when increasing the porogenic solvent (i. e. , [HPyr][BF 4 ]) content (Table  1 ) in the IL-filled CER precursors. The micrographs obtained were carefully analyzed using the ImageJ software. Most of pore area fractions ranged from 500 to 5000 nm 2 (Fig. 8 ) that corresponded to pore diameters (D p ) from ~25 to 80 nm.
Thermal Stability of CER-Based Films by TGA The influence of [HPyr][BF 4 ] on the thermal stability of nanoporous CER networks was investigated by TGA. Mass loss and corresponding derivative curves are presented in Fig. 10 , and the main corresponding data are summarized in Table  3. For the neat CER sample, the first step of the intensive mass loss was observed in the temperature range of ~390-490 °C, which was associated with the degradation of the skeleton of crosslinked CER network, and the second step was observed at higher temperatures with a small mass loss. For pure [HPyr][BF 4 ], we could observe a single degradation stage in the temperature interval ranging from ~350 to 438 °C with an intense mass loss value of about 94 wt%. In contrast to pure CER, the thermal decomposition of nanoporous CER films was more complex and involved more stages, especially in the lower temperature range.
Acknowledgements The authors gratefully acknowledge the  National Academy of Sciences of Ukraine (NASU)  and the  "Centre National de la Recherche Scientifique" of France (CNRS)  for the partial financial support through bilateral cooperation project no. 26199. They are also indebted to  Campus France  for providing  A. Vashchuk  with an Eiffel grant no. ( 870769C ) for a long-term stay at ICMPE.
ν ρ κ ρ ρ κ = =--                +     - M RT k d dT T d dT 1 , 1 1 log (2) The practical application of the procedure described for an arbitrary T < T b , certainly requires introduction of some continual function fitting the discrete set of experimental data. During this work, various density and isothermal compressibility datasets at atmospheric pressure were used then to truly predicted the volumetric properties of 80 selected ILs as a function of temperature from 219 K to 473 K and pressure up to 300 MPa. As reported in the Supplementary Table  S2 , these atmospheric pressure input data, especially for the density, are mainly coming directly from the reported literature values. However, in some cases, no isothermal compressibility value was originally reported for a given IL structure studied solely by one research group, for example.
Discussion By depicting comparisons made within the literature, as shown in Supplementary Tables  S1  and S2 , it appears that larger errors are observed for: (i) ILs density data described by more than one research group; (ii) hydrophilic and/or water sensitive ILs and (iii) datasets predicted using GCM density data at atmospheric pressure. For example, the largest RAAD, which is close to 1. 8%, was observed for the [C 2 mim][PF 6 ] using extrapolated density data at atmospheric pressure reported by Taguchi et al. 12. Similarly, using the high-pressure data reported by Klomfar et al. 14  for the [C 2 mim][BF 4 ] along with atmospheric input data reported by Gardas et al. 11  a RAAD close to 1. 3% was achieved, while excellent agreements were observed with other datasets published in the literature for this IL (0.
02% 11 ,0. 03%  13  ,and 0. 13%  12  ). In the case of the [C 4 mim][BF 4 ], larger deviations were observed between predicted density values with datasets reported by Tekin et al. 25, 28. (RAAD = 0. 99% for the two identical datasets published by this group) and by Harris et al. 27. (RAAD = 0. 88%) while RAAD better than 0. 3% were observed for the other datasets 13,21-24,26,29-34 available in the literature showing a clear discrepancy between the experimental data of this water sensitive IL  39. Interestingly, it appears that the missing input data at atmospheric pressure could, a priori, be evaluated by the GCM developed by Jacquemin et al. 53, 83  and then used in the FT-EoS to predict accurately high-pressure density data as exemplified for the [C 6 mim][OTf] (RAAD = 1. 04%  14  ), [C 4 mim][(C 2 F 5 ) 3 PF 3 ] (RAAD = 0.
Acknowledgements M. Ch. is grateful for the financial support based on Decision No. 2016/23/B/ST8/02968  from the  National Science Centre (Poland). J. J. acknowledges gratefully the  CEA le Ripault  (Grant No. 4600261677/P6E31 ) and the  Engineering and Physical Sciences Research Council (EPSRC)  for supporting this work financially ( EPSRC First Grant Scheme , Grant No. EP/M021785/1 ); E. B. P. and Y. V. N. are supported by  RFBR , research project No. 16-08-01203.
EtOH was freshly distilled on sodium. Thin-layer chromatography using precoated aluminium backed plates (Merck Kieselgel 60F254) were visualized by UV light and/or by phosphomolybdic acid. Homoallylic Advance III 500. Coupling constants (J) are reported in Hz. In the 13 C NMR data, reported signal multiplicities are related to C-F coupling. HRMS were recorded on a Micromass ESI-Q-TOF mass spectrometer using an electrospray source in positive mode (ESI + ). X-ray diffraction images were collected on a Bruker D8 Venture diffractometer, using Cu Kα microsource radiation (from a multi-layered focalizing mirrors optics monochromator) and a PHOTON100 CMOS detector. Data were collected using Bruker Apex2 software. Sample temperature was maintained at 100K using Cryostream700 (Oxford Cryosystems).
Acknowledgments We gratefully thank the  Agence Nationale de la Recherche  for financial support ( TFM4Asym  project  ANR JCJC :  ANR-13-JS07-0011-01 ),  CNRS  and the  Conseil Regional de Champagne-Ardenne , and the  EU-program FEDER  for the facilities of the  Analytical Platform (PlAneT CPER  project). We thank  A. Martinez  for her technical assistance with NMR,  Dr S. Chevreux  for X-ray crystallographic structure determinations,  S. Lanthony  and  Dr D. Harakat  for HRMS analyses. We also thank the  French Fluorine Network (GIS CNRS ).
Characterization 1 H-NMR data were recorded at room temperature using an AM 300 (300 MHz) spectrometer (Bruker, Billerica, MA, USA) and the residual proton resonance of deuterated chloroform and deuterated dimethyl sulfoxide. High resolution electrospray ionization mass spectrometry spectra were recorded using an ion-trap time-of-flight liquid chromatograph mass spectrometer (Shimadzu, Kyoto, Japan). Gel permeation chromatography (GPC) analysis was performed using a Lab Alliance RI2000 instrument (two-column, MIXED-C and MIXED-D from Polymer Laboratories, Theale, UK).
Characterization 1 H-NMR data were recorded at room temperature using an AM 300 (300 MHz) spectrometer (Bruker, Billerica, MA, USA) and the residual proton resonance of deuterated chloroform and deuterated dimethyl sulfoxide. High resolution electrospray ionization mass spectrometry spectra were recorded using an ion-trap time-of-flight liquid chromatograph mass spectrometer (Shimadzu, Kyoto, Japan). Gel permeation chromatography (GPC) analysis was performed using a Lab Alliance RI2000 instrument (two-column, MIXED-C and MIXED-D from Polymer Laboratories, Theale, UK) connected to a refractive index detector (Schambeck SFD GmbH, Bad Honnef, Germany). All GPC analyses were performed using a polymer and THF solution at a flow rate of 1 mL min -1 at 40 • C and calibrated with methyl methacrylate.
Acknowledgments: We thank the  Ministry of Science and Technology (MOST   104-2221-E-027-108 ). Author Contributions:  Fang-Cheng Liang ,  Yi-Ling Luo , and  Chi-Ching Kuo  conceived and designed the experiments;  Fang-Cheng Liang ,  Yi-Ling Luo ,  Bo-Yu Chen ,  Chia-Jung Cho  and  Fan-Jie Lin , performed the experiments;  Chi-Ching Kuo ,  Yang-Yen Yu , and  Redouane Borsali  contributed reagents/materials/analysis tools;  Fang-Cheng Liang ,  Yi-Ling Luo , and  Chi-Ching Kuo  analyzed the data and wrote the paper.
Several runs (at least three) of fifty thousand steps each are performed for all considered systems. The ten most energetically stable isomers resulting from the MCBH global optimization procedure for each system stoichiometry are subsequently refined using DFT. These final optimisations are done employing the FHI-AIMS package  [31] , using the B3LYP  [32]  hybrid functional and a tier-1 atomic centred numerical basis set with a light integration grid with. The B3LYP functional has been shown to well describe hydroxylated silica in numerous previous studies. [17, 19, 33, 34].
Acknowledgements Support from  Spanish MINECO/FEDER  grant  CTQ2015-64618-R grant  and, in part, by  Generalitat de Catalunya  grants  2014SGR97 , XRQTC is acknowledged. We also acknowledge the  NOMAD Center of Excellence  project (this project has received funding from the  European Union 's  Horizon 2020 research and innovation programme  under grant agreement No  676580 ). Access to supercomputer resources was provided through grants from the  Red Española de Supercomputación. We acknowledge funding from  H2020  project  ITN-EJD-642294 (TCCM: Theoretical Chemistry and Computational Modelling ). We also thank  Ask Hjorth Larsen  for technical advice concerning the Atomic Simulation Environment.
A. Rheology coupled to velocimetry Experiments are performed in a Couette geometry made of Plexiglas with a rotating inner cylinder of radius 24 mm and height 28 mm, and a fixed outer cylinder of radius 25 mm, yielding a gap e = 1 mm. The boundary conditions are either smooth (polished Plexiglas of typical roughness 15 nm) or rough (sandblasted Plexiglas of typical roughness 1 µm). The cell is topped by a homemade lid to minimize evaporation. Rheological data are recorded with a stress-controlled rheometer (MCR 301, Anton Paar). As recalled in the introduction, two flow curves are successively measured through the same protocol as in Ref. 51  : we first decrease the shear rate γ from high shear ( γmax = 10 3 s -1 ) to low shear ( γmin = 10 -3 s -1 ) through N = 90 successive logarithmically spaced steps of duration δt each, and then immediately increase γ back from γmin up to the initial value γmax following the same N steps in reverse order.
The reader is referred to Ref. 69  for full technical details about ultrasonic data acquisition and processing. Here, the shear rate is swept over six orders of magni-tude for each flow curve with waiting times as small as 1 s per point. We thus need to adjust the PRF to the current value of the shear rate. To do this, we use the analog output of the MCR 301 rheometer to monitor the shear rate in real time: a standard data acquisition board (NI USB 6009, National Instruments) digitizes the shear rate signal which is read by the Labview program that controls ultrasonic velocimetry and constantly updates the PRF according to the measured γ.
ACKNOWLEDGEMENTS The authors thank  Dr. Ricard Matas Navarro ,  Prof. Catherine Barentin  and  Dr. Vincent Grenard  for helpful discussions and technical help. SMF's and RR's research leading to these results has received funding from the  European Research Council  under the European Union's  Seventh Framework Programme  ( FP7/2007-2013) / ERC  grant agreement number  279365. SM and TD acknowledge funding from the  European Research Council  under the European Union's  Seventh Framework Programme  ( FP7/2007-2013) / ERC  grant agreement number  258803.
Acknowledgements This work was nancially supported by the  National Natural Science Foundation of China  ( 51205274 ),  Higher school science and technology innovation project of Shanxi (2016137) ,  Natural Science of Shanxi Province  ( 2016011039 ),  Talent project of Shanxi Province  ( 201605D211036 ),  Science and Technology Major Project of the Shan Xi Science and Technology Department  ( 20121101004 ),  Key Disciplines Construction in Colleges and Universities of Shanxi  ([2012]45).
X-ray Absorption Near Edge Structure (XANES) Spectroscopy The XANES spectra were recorded on TEY mode in different energy regions. To ensure reproducibility and increase the signal to noise ratio, 5 to 10 spectra taken in identical conditions were averaged. The background was corrected in all spectra by adjusting a polynomial in the region prior to the ionization potential and subtracting this polynomial to the entire spectrum. The normalization of the data was carried out by fitting a straight line or plane polynomial in the post-threshold region and normalizing the jump to 1. 0 using the ATHENA program included in the FDMNES software  [34, 35]. Once measured and normalized each XANES spectra, the first and second derivatives were analyzed in order to properly locate the position of each of the resonance present in the spectra  [36].
Acknowledgements C. O. D. V. and R. M. R. thank  Ministerio de Ciencias ,  Tecnología e Innovación Productiva (MinCyT) (Programa de cooperación MinCyT  -SOLEIL 2011, proposal 20110916),  Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET)  ( PIP-0352 ), Agencia Nacional.
Acknowledgments: A. S. and S. L. acknowledge support of grants  PAPIIT-UNAM IN105815  and  CONA-CyT 238631. Computations were performed using HPC resources from  GENCI  [TGCC and CINES] (Grant -x2016047407 ) and also at LAM on the mib MPI cluster maintained by CESAM. We also thank the anonymous referee for his/her useful comments. Software:  CASA  (v 4. 7. 0)(McMullin et al. 2007).
Mechanical strength In order to test the mechanical behavior of the supports made of SiSiC lattice structures (with E ¼ 264 GPa, density r ¼ 2640 kg/m 3 and poisson's ratio n ¼ 0. 25), an analysis on the basis of the finite element method (FEM) was performed employing the commercial software COMSOL V4. 4. For generation of the lattice structures each strut has been modeled by two vertices and a connection between them using MAT-LAB. The structure was loaded by giving a tensile displacement of 0. 01 mm to the upper vertices to determine the maximum stress. For the thermal and fluid flow simulations, the different geometries are numerically modeled using Cartesian voxel approximations, where each voxel is either attributed to be solid or liquid. In the present work, the computational domain is resolved with a resolution of 256 3 voxels, which was found to be sufficient for grid-independent solutions  [37].
These parameters directly affect pressure drop and filtration efficiency of the bare (uncoated) filter material. In view of the additional role of the particle trap as a substrate for catalytic post-treatment of the reformate, the selection of material porosity needs to also account for the pore space needed for the catalytic coatings. To investigate the microstructure of the filter segments and obtain the required data for the digital material reconstruction conducted, Scanning Electron Microscopy (SEM) was employed (Fig. 1 ). More specifically, monolith samples were cut in the vertical and horizontal direction to obtain sectional images. The monolith segments were impregnated in resin in a suitable-sized mould to achieve a flat, well-polished surface for high quality imaging. Sequential images were acquired at a specific magnification so as to resolve the major (linear) features of interest by at least 20e40 pixels.
A 2D CFD analysis, with the ANSYS Fluent 15. 0 software, was conducted in order to examine flow uniformity due to the filter incorporation downstream of the reforming catalyst. The integration focused on: a) the degree of flow uniformity required in the heat exchanger, since the filter displaces the originally present flow distributor plates, b) the stagnant flow space around the filter; c) mechanical fixation of the trap including rings and flanges, d) whether there is the need to secure the filter axially, and e) the requirement for being able to install and remove the filter from the top access of the ATR. The filter dimensions and placement determine the space available for including such a distributor plate. The ANSYS CFD solvers are based on the finite volume method; the domains are discretized into a finite set of control volumes, for which general conservation (transport) equations for mass, momentum, and energy are solved.