dataesr/scientific-paragraphs-categorization huggingface dataset:
The heating/cooling rate was set to 10 K min -1. The samples were weighed before and after the measurements with a microbalance sensitive to 0. 01 mg. For XRPD measurements, liquid EAM was inserted into a Lindemann capillary of 0. 5 mm diameter and a similar thermal treatment was applied to obtain the stable and metastable phases. The structure of the metastable crystalline phase obtained from the Rietveld refinement of the XRPD data was fed into a molecular dynamics (MD) simulation software (Gromacs v5. 0. 2)  25  where each molecule was modeled using the semi-flexible OPLS (Optimized Potentials for Liquid Simulations) Force Field,  26, 27  which was shown  28  to best reproduce some macroscopic properties such as density, enthalpy of vaporization and the dielectric spectra in the time window accessible for MD.
A crystal with the metastable structure and containing 490 molecules was produced using the symmetries obtained by the Rietveld refinement. The metastable phase was simulated during 200 picoseconds in an NVT ensemble at T = 100 K, in order to assess its stability and the compatibility of the Force Field parameters employed with the experimental results. The temperature at which the metastable phase could be maintained stable in our simulations was lower than the one found experimentally. The home-developed software  29  ANGULA was employed to analyze the H-bond geometry and strength. For the identification of the molecules in closest contact we determined the surface-surface distance distribution function, a probability distribution function representing the minimum distances between each pair of molecules.
In both cases the two electrode plates were kept separated by needle-like cylindrical silica spacers of 50 μm diameter. BDS is a versatile technique that allows studying with a single experimental setup both the charge transport and polarization dynamics of condensed matter samples. 30, 31 The isothermal dielectric spectra are complex functions of frequency that can be displayed in several representations, for example as complex relative permittivity εr = ε' -iε" (consisting of the dielectric function ε'(f) and the loss spectrum ε"(f)) and as complex conductivity, defined in the Novocontrol data acquisition program as σ = i2fε0(εr -1) (of which the real part, σ'(f) = 2f ε0 ε"(f), is the ac conductivity spectrum). 32 e low-and high-frequency permittivity spectra at a given temperature can be merged into a single spectrum covering the whole experimentally available frequency range, by rescaling the spectra acquired with the high-frequency spectra so as to match the values of the real or imaginary permittivity of the spectra acquired with the low-frequency setup.
39 According to our temperature-dependent X-ray diffraction results (Figure  2 ), the low temperature phase II obtained by rapid cooling from the liquid has its own characteristic diffraction pattern, which changes into a different pattern as the temperature is raised across the irreversible phase transition (see below). To identify the structure of phase II, we carried out a Rietveld refinement of the XRPD pattern recorded at 100 K with a long acquisition time. The lattice and the possible space groups of phase II were determined at 100 K by means of X-Cell software, through the module Powder Indexing of Materials Studio,  40  assuming similar density to the stable phase I. A further Pawley refinement minimizing the weighted R-factor, Rwp, confirmed the initial indexing result and, in addition, provided the systematic absences for the space group assessment, compatible with P21 and Z = 2.
The total interaction energy of a pair of first neighbor molecules was calculated using the Force Field employed for the MD simulations, which was shown  28  to best reproduce macroscopic properties of liquid EAM such as density and enthalpy of vaporization. We have also employed the same Force Field to run a series of MD simulations of the stable phase I in the NVT ensemble, taking as starting point the structure obtained for our Rietveld refinement (which as mentioned coincides with the structure obtained in an earlier single-crystal diffraction study  24  ). No phase transition was observed in these simulations, which indicates that the Force Field of Ref. ¡Error! Marcador no definido. is applicable also for solid EAM. The MD trajectories obtained for the metastable phase II were analyzed with a home-developed program (ANGULA)  29  to extract statistical information about the geometry and strength of nearest-neighbor molecular interactions.
5 • oscillations over a ±38 • ω scan range about the vertical axis. Pressures were determined using the ruby fluorescence method before and after each diffraction measurement. Lattice parameter determination and integration of the reflection intensities were performed using the CrysAlisPro software  [36]. Refinement of the ambient structure was performed using SHELXL within the graphical user interface ShelXle  [37, 38]. SHELXT was used for structure solution of the new high-pressure phases  [39]. The location of He atoms could be observed in the Fourier difference maps. H atoms of the benzene ring were added using geometric constraints. The H atoms of the hydroxyl group were located using the Fourier difference maps if applicable and distance restraints were applied to the O atom. Therefore, we note that the position of the H from the hydroxyl group is not well constrained and may not be very accurate for all pressure points.
Based on data that is specific to the U. S. , it was shown that using a woody biomass feedstock supply for ethanol production is more environmentally friendly ("about 62% less GHG") compared with the production of petroleum fossil fuels. In order to sustain bio-ethanol production from lignocellulosic biomasses, alkaline-acid pretreated brewers' spent grain (BSG) after enzymatic hydrolysis with commercial enzymes was evaluated. For fermentation, the strain Saccharomyces cerevisiae NRRL YB 2293 was selected, which was the best producer among five ethanologenic microorganisms  [61]. Furfural is recognized as one of the most inhibitory substances in the hydrolysate, and Ylitervo et al. [62]  has investigated its effects on the fermentation process. Due to their higher operating temperatures and broad substrate range, there is an obvious interest in using thermophilic bacteria for bioethanol production from complex lignocellulosic biomass.
Acknowledgements The financial support of this work was provided by Région Rhône-Alpes, FCBA, and by ANR (French Agence Nationale de la Recherche, ANR-15-CE07-0017) within the French-Luxembourg Programme. Figure  17 6 References Scheme 4 Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Figure 7 Figure 8 Figure 9 Figure 10.
Instrumentation Gold coating was achieved using an EMS300R T triple target, large chamber, rotary-pumped sputter coater. Electrochemical measurements were performed using a Biologic SP-200 potentiostat and processed using the EC-Lab software. All films were deposited and measured in previously described NR/EC cells  [43] [44] [45] [46] [47]. When assembled, the exposed areas of the working electrodes were in the range ca. 25-30 cm 2 (see below for specific values). The counter electrode was either a Pt mesh or a Pt-coated Ti grid. A silver wire was used as a pseudo reference electrode. This was calibrated by means of the (reversible) voltammetric response for the Fe(CN)  4  3-/ Fe(CN) 4 4-couple in the electrolyte used for the (poly)pyrrole experiments; the E 0 for the Fe(CN) 4 3-/ Fe(CN) 4 4-couple (estimated as the mean of the anodic and cathodic peak potentials) was 0.
16 V vs. Ag wire. NR measurements were carried out on the FIGARO reflectometer at the Institut Laue-Langevin. Data were acquired at incident angles of 0. 7° and 3. 5°, to give a Q range of 0. 08 -3. 5 nm -1. AFM measurements of the surface features were performed on the dry films using a Veeco Dimension 3100 scanning probe microscope operated in tapping mode using silicon tips. The images were processed using Nanoscope software (version 6. 13R1).
In the case of a system with two interfaces (e. g. an electrode coated with a homogeneous film of uniform thickness), the interference between the reflected and transmitted waves produces Kiessig fringes whose separation in Q space (Q) is related to the distance (d) between the interfaces in real space by: (5) At sufficiently low Q, if the SLD of the bulk medium through which the neutrons approach the interface is lower than that of the bulk material from which they are reflected, there is total reflection, R = 1. As Q is increased (experimentally, via ) one reaches the critical edge (Q = Q c ), at which R drops below unity. Q c is determined by the difference in the SLD's of the bulk materials: (6) (7) and its value is useful in fitting experimental R(Q) profiles. The above concepts were used to fit the reflectivity data using the Motofit  [49]  package within the Igor Pro software.
The point here is that the structural and compositional insight sought require a technique that is able to "see" electroinactive species (here, solvent) and to do so in a manner that is spatially resolved, not only distinguishing the same species in the film vs in solution, but also as a function of depth into the film. The arguments for using NR to accomplish this were made above. Thus, NR measurements were made for each film held in oxidised (E = 0. 2 V) and reduced (E = -0. 5 V) states. The outcomes are shown in Fig. 6 , Fig. (panels b) differ by several orders of magnitude; in short, the neutron data were acquired under potentiostatic, rather than potentiodynamic conditions. We can therefore be confident that mobile species populations that contribute to the SLD profiles (panels c) are equilibrated.
Film morphology At the end of the electrochemical and NR observations, the films of Figs. 1-3 were subjected to AFM imaging; the outcomes are shown in Fig. 9. All of the films show some evidence of surface features, with roughness increasing in the order PS < PD < GS deposition mode. This contrasts somewhat with the relatively similar surface roughness of the films as observed in situ, manifested as the region over which the SLD value changes from that associated with the film to that of pure solvent. In relating the nature of these images to the NR data (and the resulting solvent populations), it is important to bear in mind that the AFM images were acquired ex situ, after the films had dried. In the case of the GS deposited film, the initial solvent content is greater, so there will be greater potential for collapse.
Scanning electron microscopy Morphologies of iPP/PE blends were determined by scanning electron microscopy (SEM) with a Leica SEM instrument operating at 15 kV. Compression-molded samples were cryofractured and coated with thin gold layer before SEM observations. Three zones of the cryofractured samples were scanned and processed into the image analysis software ImageJ. At least 50 droplets were measured on each image followed by droplet classification into 7-8 different size classes. The volume and number average size of the PE droplets in iPP matrices were determined using equation 1-2, based on the analysis of, for each blend, 3 images at various area of the sample = 2 × ∑ × ∑ (1) = 2 × ∑ × ∑ × (2) with Dn the droplet number-average diameter, Dv the droplet volume-average diameter, Ri the average droplet radius of the i-class and ni the number of droplets into the i-class.
Melt-state pendant drop method Surface and interfacial tensions were evaluated by the pendant drop method using a DSA100 goniometer (Krüss, Germany) equipped with a specific test chamber for high-temperature measurements. Neat polymers were extruded through a 2mm-diameter metal syringe and pendant drops of molten polymers with volumes ranging from 10 to 15 µL were formed at the die exit in a N2 atmosphere. Molten drop profiles were recorded every 30s for 20min. Data were then processed with the DSA software to fit pendant drop profiles with a Young-Laplace model (Figure  1  and equation 3) and access drop shape B-parameters and hence surface/interfacial tensions (equation 4). Drop shape parameters between 0. 6 and 0. 7 and accurate fits to the experimental drop profile are targeted for a good reliability of the surface/interfacial tensions.
An additional voltage measurement module is used to measure the voltage at the reference electrode. The current measurement module serves to measure the current between the working electrode and the counter electrode in the range from nA to mA. The central unit and acquisition module allows the configuration of the voltage to be applied by the excitation module and also the data acquisition of the measurements of the voltage and current needed to make the voltammogram measurement. A data storage module is included to simply store the acquired data through a micro SD card. Finally, the communication module permits to send the data to a computer or to a smartphone application to visualize the data. Among devices available on the market, this specific device has the advanto be portable and offer the possibility to perform on-site measurements.
Acknowledgements This work belongs to CAPTOT project supported by the  french National Agency for Research, ANR -Agence National de la Recherche- (grant  ANR-15-CE04-13 ). The authors want to warmly thank the EMIR committee to have accepted their irradiation proposal and allow GANIL experiments. Notably, the strong implication of  Dr. E. Balanzat  and  Dr. Y. Ngono-Ravache  during swift heavy ion irradiations is herein acknowledged. The authors are also grateful to  Sébastien Ceste  from  Centre Polymedia of the Ecole Polytechnique (France)  for its graphic work implication.
Materials and Methods Electrode preparation and morphological characterization. Nanostructured PEDOT films were electrochemically prepared on the gold electrode (0. 2 cm 2 ) of quartz resonators (9 MHz, AWS, Spain) from an aqueous solution (bidistilled water) containing 0. 2 M K 2 HPO 4 + 2. 10 -2 M LiClO 4 + 2. 10 -2 M 3, 4-Ethylenedioxythiophene (EDOT) in a three-electrode configuration applying 1. 1 V vs. saturated calomel electrode (SCE) for 900 s. This optimal potential was considered according to previous studies regarding the electropolymerization of EDOT in aqueous solution  [37]. A Pt grid was used as a counter electrode. The electropolymerization was conducted using a multichannel VSP3 potentiostat/galvanostat with Ec-Lab software (Biologic, Grenoble, France). All chemicals were purchased from Sigma Aldrich.
p. m. The samples' purities were checked using powder X-ray diffraction (XRD), neutron diffraction (only for ThF 4 ) and differential scanning calorimetry (DSC) measurements. No secondary phases were detected by XRD, while the DSC data showed single events with melting temperatures of (845 AE 5) C (LiF), (995 AE 5) C (NaF) and (1107 AE 5) C (ThF 4 ), in very good agreement with the literature data [848. 3 C for LiF  (Chase, 1998) , 996 C for NaF  (Chase, 1998) , (1110 AE 3) C for ThF 4  (Konings et al. , 2005) ]. Several intermediate compositions, (LiF-ThF 4 ) = (0. 9:0. 1), (0. 75:0. 25), (0. 5:0. 5) and (NaF-ThF 4 ) = (0. 67:0. 33), (0. 5:0. 5), were prepared by mixing the end-members in the appropriate ratios. The mixtures were subsequently pressed (at 8 tons cm À2 ) into pellets (8-20 mg) of thickness less than 100 mm and placed inside the reservoir of the BN containment cell.
Before averaging the scans, each spectrum was aligned using the XANES spectrum of a thorium dioxide pellet (ThO 2 diluted in boron nitride powder) located between the second and third ionization chambers, and measured at the same time as the sample. The ATHENA software (Version 0. 9. 22)  (Ravel & Newville, 2005)  was used to normalize the spectra and extract the EXAFS data. EXAFS data were collected in this work up to $ 12. 5 A ˚À1 , and were Fourier transformed using the Hanning window over the k-range 3-12. 2 A ˚À1 (dk = 2) for solids, and 3-9 A ˚À1 (dk = 2) for the liquid salts given the limited short range order in the liquid state. To assess the quality of the collected data, curve fitting was performed on a reference ThF 4 sample at room temperature and on the (LiF:ThF 4 ) = (0. 5:0.
5) composition at 920 C, based on the standard EXAFS equation using the ARTEMIS software  (Ravel & Newville, 2005)  in k 3 space. Phases and amplitudes for the interatomic scattering paths were calculated with the ab initio code FEFF8. 40. The shift in the threshold energy (ÁE 0 ) was varied as a global parameter and the coordination numbers were optimized. The amplitude factor S 0 2 was fixed for all paths to 0. 9. A single value of ÁE 0 for all diffusion paths was allowed to vary. The Debye-Waller parameters 2 were allowed to vary for each shell.
EXAFS measurements on molten LiF-ThF 4 and NaF-ThF 4 salt mixtures Using our dedicated experimental set-up, the EXAFS spectra of the (LiF:ThF 4 ) and (NaF:ThF 4 ) salt mixtures were recorded at high temperature in the molten state, and at room temperature after cooling and solidification. Figs. 9(a) and 9(b) show the experimental k 2 -weighted EXAFS spectra and FT of the (LiF:ThF 4 ) = (0. 5:0. 5) sample collected at T = 920 C and at room temperature after cooling. The EXAFS signal appears slightly shifted towards higher wavenumbers k in the molten state, which corresponds in the FT data to a first coordination shell Th-F at lower radial distances. One can also notice a characteristic decrease in amplitude of the EXAFS signal and of the first coordination shell in the FT, which is caused by the disorder in the liquid and the occurrence of anharmonic oscillations  (Pauvert et al.
, 2017)  as mentioned before. Once the NVT production run was computed, the series of extracted MD trajectories were used as input for the FEFF8. 40 code  (Ankudinov et al. , 1998)  in order to compute the EXAFS signal, which was then directly compared with the experimental data. The generated signal was moreover constituted of the accumulation of 25000 atomic configurations so as to reproduce the effect of the Debye-Waller factor and the anharmonic vibrations. Figs. 13(a) and 13(b) compare the experimental and the calculated k 2 (k) curve and FT modulus for (LiF:ThF 4 ) = (0. 5:0. 5) at 920 C. The agreement is reasonably good on the third oscillation of the k 2 (k) signal but rather poor on the first and second oscillations. The average Th-F distance obtained from the MD simulations, i. e.
Acknowledgements ALS acknowledges gratefully financial support from the  Netherlands Organization for Scientific Research (NWO)  (project  722. 016. 005 ). The authors would like to thank  E. van der Wal  for the fruitful discussion regarding the design of the furnace, and  Youp van Goozen  for its manufacturing. The authors acknowledge the  KIT  light source for provision of instruments at the beamline INE of the  Karlsruhe Institute of Technology (KIT)  and would like to thank the  Institute for Beam Physics and Technology (IBPT)  for the operation of the storage ring, the  Karlsruhe Research Accelerator (KARA).
Parameters Intake temperature was measured with two Ktype thermocouples, one in each intake port, with an accuracy of ± 2K, and was controlled by a main heater warming up the main air flow and a band heater set around the plenum. In-cylinder pressure was measured by a Kistler 6043A piezo-electric sensor, with an accuracy of ± 2%. For all the experiments, intake and in-cylinder pressures were recorded with a resolution of 0. 1 CAD using a Külber 8. 5020. D842. 3600 encoder set on the crankshaft and data were analyzed over 100 consecutive cycles. The engine intake was seeded with ozone using an Anseros COM-AD-01 coronadischarge ozone generator operating with pure oxygen. A nitrogen flow was added to maintain an oxygen/nitrogen ratio similar to that of air. Lastly, ozone concentration was measured by an ozone analyzer (Anseros Ozomat MP6060) by collecting a sample from one of the intake ports.
Acknowledgements Authors acknowledge the  IDI Ph. D. funding of the Université Paris Saclay  for financial support of this work. The authors are grateful to the EMIR committee, SIRIUS team of  LSI  and  CIMAP team at GANIL  for their strong implication in irradiation experiments. The authors would also thank  Bruno Boizot  for his encouraging assistance in EPR measurements and  Marco Sangermano  for XPS consultancy.
Acknowledgements This work was performed, in partnership with the SAS PIVERT, within the frame of the  French Institute for the Energy Transition (Institut pour la Transition Energétique -ITE) P. I. V. E. R. T. (http://www. institut-pivert. com)selected as an  Investment for the Future ("Investissements d'Avenir "). This work was supported, as part of the Investments for the Future, by the  French Government  under the Reference  ANR-001-01. The authors thank  Equipex  Xyloforest  ANR-10-EQPX-16. The nancial support from the  CPER   CAMPUSB  project funded by the  French state  and the  Région Nouvelle Aquitaine  is gratefully acknowledged.
The size σ (T ) and energy ε(T ) parameters are estimated directly from molecular simulation data for saturated-liquid density and vapor-liquid interfacial tension at each temperature (see Table  4  of Lobanova et al. 20  for further details). The authors determined the thermodynamic behavior of water from MD simulations using the direct coexistence technique in the NVT canonical ensemble. In particular, they obtained different thermodynamic properties, including vapor-liquid coexistence densities, saturated vapor pressure, entalphy of vaporization, and interfacial tension. In this later case, the authors used both the mechanical and thermodynamic (Test-Area method of Gloor et al. 88  ) routes to determined the surface tension. It is important to recall here that the parametrization of the model proposed by Lobanova et al.
In fact, density profiles obtained from MD-NVT computer simulations are sharper than those predicted by the theory, which results in low interfacial thickness values. Differences between theory and simulation in the region at which density varies continuously from vapor to liquid have also seen previously in the case of the CG CO 2. We think these differences are mainly due to the approximations made in the construction of the density functional. In the mean-field version of the theory presented in this work, correlations between pair molecules due to the attractive interactions are neglected. 2] [43] [44] 77  We have obtained the vapor-liquid phase coexistence diagram of the CG H 2 O model from the information of the ρ(z) density profiles calculated from the MD-NVT simulations. In addition to that, we have also determined the coexistence curve using the SAFT-VR Mie EOS and compared the theoretical predictions with computer simulation results and experimental data taken from the literature.
86 As can be seen in Fig. 7 , the theory and simulation results are in excellent agreement in a wide range of temperatures. For comparison reasons, we have also included the MC-NVT simulation data obtained by Lobanova et al. 20  Note that simulation results obtained independently from MC and MD are in excellent agreement in all cases. The saturated-liquid densities obtained by simulation and theory are in excellent agreement with the experimental data over the entire fluid temperature range. However, saturated-vapor densities are slightly overestimated, especially at high temperatures. This result is expected since only saturatedliquid densities where employed in the parametrization. As discussed by Lobanova et al. 20  , CG models of the type used for H 2 O, in which the size σ (T ) and energy ε(T ) parameters must be temperature dependent in order to predict accurately the behavior of a given number of properties.