dataesr/scientific-paragraphs-categorization huggingface dataset:
1 ms. First, the post-processing steps (2-4) used for the numerical data are applied to the experimental database to obtain normalized filtered LS and intermittency signals. Then, a statistical ensemble composed of Nsamples subsets of time-averaged signals collected over a period tav is generated. A schematic representation of the procedure is illustrated in Fig. 4. Each sample is composed of Nim/sample = tav/∆t images. To obtain Nsamples subsets, the starting time of each sample is delayed by ∆t0 = (ttot -tav)/Nsamples, so that two consecutive subsets overlap over tav -∆t0. The final statistical ensemble of LS signals S(tav, ∆t0) accounts for Nsamples subsets that are stored into 3-D matrices S l ijk ∈ R Nx×Ny ×N im/sample + for l = 1. Nsamples and Nx = Ny=1024. The timeaveraged ensemble of LS signal S is then obtained as: for l = 1.
Acknowledgments The authors gratefully acknowledge funding from the  European Union  within the  SOPRANO H2020  project under Grant Agreement No. 690724. This work was performed using HPC resources from  GENCI-CINES  (Grant  2021-A0112B12029 ). B. Franzelli  acknowledges the support of the  European Research Council (ERC)  under the European Union's  Horizon 2020 research and innovation programme  (Grant Agreement No. 757912 ).
ACKNOWLEDGMENTS This research is being performed within the  ANR   SolarMethaChem  project ( ANR-20-SODR-0002 ). The authors gratefully acknowledge the support of the  French National Research Agency (ANR). D. H. thanks the  China Scholarship Council  for a PhD stipend. The  Chevreul Institute  ( FR 2638 ),  Ministere de l'Enseignement Superieur, de la Recherche et de l'Innovation ,  Region Hauts de France , and  FEDER  are acknowledged for supporting and partially funding this work.
2 ppm root-mean-squared error (RMSE), but the position of the 30% testing window effected model performance  (Rivera Martinez et al. , 2021). Elsewhere, Rivera Martinez et al. (2022)  produced laboratory-generated methane spikes of between 3 ppm and 24 ppm over 130 days, which were sampled by four different TGS 2611-C00 and TGS 2611-E00 loggers. 70% of the data was used to train linear, polynomial and ANN models to replicate the spikes, using an HPR, with a target RMSE of ±2 ppm  (Rivera Martinez et al. , 2022). The Figaro TGS 2611-E00 is more CH4-selective as it incorporates a CO filter (van den  Bossche et al. , 2017 , Bastviken et al. , 2020 , Figaro Engineering Inc. , 2021) , at the expense of CH4 sensitivity  (Eugster et al. , 2020). van den Bossche et al. (2017)  tested a TGS 2611-E00 in background [CH4] for 31 days, following laboratory calibration, resulting in -1 ppm accuracy and ±1.
3. 2). Water mole fraction ([H2O]) and temperature response were then characterised in a large environmental chamber in Sect. 3. 3. A specific [CH4] enhancement model fit was derived in Sect. 3. 4. Sensor CO, CO2 and oxygen response were also tested (see  Sect. 3. 5, Sect. 3. 6 and Sect. 3. 7). Then, to test sensor applicability in field conditions, ten sensors were deployed at a landfill site, providing a prolonged dataset with which to test our characterisation approach. [H2O] and temperature measurements were used to model field resistance for five of these sensors, for comparison with actual resistance measurements (see Sect. 4). The quality of the environmental resistance model fit is discussed in Sect. 5 and we summarise our outcomes in Sect. 6.
It records [CH4], [H2O], carbon monoxide mole fraction ([CO] ) and [CO2] at a maximum sampling frequency of 0. 2 Hz, although this frequency declines depending on the complexity of the gas mixture. The Picarro G2401 offers sampling with a high temporal stability (Yver  Kwok et al. , 2015) , with a 0. 2 Hz precision of less than ±0. 001 ppm, ±0. 0030%, ±0. 015 ppm and ±0. 050 ppm for [CH4], [H2O], [CO] and [CO2], respectively  (Picarro, Inc. , 2021). The Picarro G2401 streams data directly to the logging computer; this simultaneous HPR logging eliminates time offset issues. Any lag time between the System B sampling cell and the Picarro G2401 was measured and corrected for (typically a few seconds). As Figaro sensors naturally operate in wet conditions, a dew-point generator (LI-610, LI-COR, Inc.
, 2020). Rather than using a solar panel, each System A battery was connected directly to a battery charger, to maintain a stable supply voltage. System A data was remotely accessed by connecting the cellular board inside each enclosure to an antenna outside the chamber. The Picarro G2401 HPR continuously sampled inside the chamber during testing. All System A data was interpolated to the shorter Picarro G2401 timestamp. Chamber testing was conducted across a temperature and [H2O] range expected in the field, as suggested elsewhere  (Barsan et al. , 2007) , to optimise time resources with limited chamber access. [H2O] of 0. 4%, 0. 7%, 1. 0%, 1. 4% and 1. 9% were targeted, by adjusting relative humidity inside the chamber, according to the temperature setting. [H2O] averages were derived using SHT85 TA and relative humidity measurements from inside each System A enclosure, where saturation vapour pressure was derived using Teten's equation, given by  Murray (1967) , and pressure was assumed to be 10 5 Pa.
Acknowledgements We thank  Mathis Lozano ,  Mali Chariot ,  Timothé Depelchin  and  Julien Moyé  for support in System A field installation and  Carole Philippon  for support during laboratory testing. We than  Pierre Maso ,  Nicolas Caignard  and  Sébastien Ancelin  at the  Plateforme d'Intégration et de Tests at the Observatoire de Versailles Saint-Quentin-en-Yvelines  for access and support in using the environmental chamber. We thank the operating staff at the  SUEZ Amailloux landfill  site for site access, assistance and support. We thank  Scientific Aviation, Inc  for complimentary System A data access and support.
Funding This work was supported by the  Chaire Industrielle TRACE , which is co-funded by the  Agence Nationale de la Recherche (ANR) French National Research Agency  (grant number:  ANR-17-CHIN-0004-01 ),  SUEZ ,  TotalEnergies -OneTech  and  Thales Alenia Space. This work also received contributions in kind from the  Integrated Carbon Observation System (ICOS) National Network France. https://doi. org/10. 5194/amt-2022-308 Preprint. Discussion started: 1 December 2022 c Author(s) 2022. CC BY 4. 0  License.
Analyses of DNS database At low equivalence ratio, characteristics of thermo-diffusive instabilities are recovered: super adiabaticity and higher heat release captured in positive curvature zones (i. e. , zones where velocity streamlines are convex towards burned gases) than in negative curvature zones (i. e. , zones where velocity streamlines are concave towards burned gases) as observed in Fig. 3  for pure H 2 cases at different equivalence ratios and Fig. 4  for an equivalence ratio of 0. 4 at different NH 3 to H 2 ratios in the fuel. This was observed for lean pure H 2 by Howarth and Aspden  [50]  , but we also observe this for lean NH 3 /H 2 mixtures. The dispersion relations obtained by DNS are presented for different equivalence ratios and fuel compositions ( Fig. 5  ) and pressure variations ( Fig.
Conclusion The dispersion relations of an extensive dataset of NH 3 /H 2 /air premixed flames, with varying fuel ratios of hydrogen and ammonia, equivalence ratio, and pressure were numerically computed through high fidelity Direct Numerical Simulations. The dispersion relations were extracted from growth rate computation for varying initial wavelength perturbation. This allowed studying the effects of intrinsic instabilities on the flame front. The study leads to the following findings: • Darrieus-Landau instabilities were found to dominate mixtures at stoichiometry, and the computed relation dispersion relation was equal to or below the Darrieus-Landau dispersion relation for all wave numbers: the thermo-diffusive mechanisms has no impact on the mixture. On the other hand, for leaner mixtures, the computed dispersion relation is above the Darrieus-Landau dispersion relation at small wave numbers: the thermodiffusive mechanism has a positive impact on the mixture.
However, the investigation of more conditions is outside of the scope of this study. • Higher peak growth rates were computed for leaner mixtures, indicating that leaner flames are more unstable, even for NH 3 /H 2 mixtures. • A pressure increase resulted in a higher growth rate as chain termination reactions became more important for both NH 3 /H 2 mixtures and pure H 2. Concluding, the present study contributes to the fundamental understanding of ammonia/hydrogen combustion and the development of thermo-diffusive effects. Furthermore, it provides unique correlations and datasets that could be used for modeling purposes following what is proposed for pure hydrogen-air flames by Berger et al. [21, 59]  and Aniello et al. [60].
Acknowledgments The Authors gratefully acknowledge the support from the  Norwegian Research Council  (  296207  ) and related partners in the  Low Emission Centre. This project has received funding from the  European Research Council  under the European Union's  Horizon 2020 research and innovation program  Grant Agreement  832248  , SCIROCCO. The computations were performed on resources provided by Sigma2 -the  National Infrastructure for High-Performance Computing and Data Storage  in Norway (project  nn9527k ), on the  BETZY  supercomputer, and of  GENCI-TGCC  under grant agreement n  °2023-A0132B10157. CERFACS provided the software AVBP, and technical support for the software was provided by  Dr. O. Vermorel  and  Dr. G. Staffelbach. Dr. A. Gruber  is also acknowledged for providing computational resources and technical support.
The complete database of recorded spectra is available (Supplementary Fig. 3 ). Figure  3  shows that the hyperfine interactions of 1 H are all contained in the quadrant υ 1 and υ 2 > 0, which is characteristic of weak couplings between the unpaired electron and the neighboring nuclei. Second, the HYSCORE spectrum of the condensable gas shows the presence of 13 C (3. 7 MHz) and 14 N (4. 6 MHz), while no signal of 1 H (expected at 14. 5 MHz) is observed. The contribution of 1 H only appears above 35 mm HAB and keeps increasing up to 70 mm HAB. In the mature soot above 80 mm HAB, the signal of 1 H suddenly disappears, and a change in the shape of the carbon signal is representative of the signature of PAH macrocycles (graphitized soot). These results are consistent with the echo detected field sweep measurement results and highlight for 1 H that the unpaired electron interacts with nuclear spins by two different hyperfine interactions.
Acknowledgements This work was supported by the  Agence Nationale de la Recherche  through the  LABEX CAPPA  ( ANR-11-LABX-0005 ), the  Agence de l'Environnement et De la Maîtrise de l'Energie ADEME , the  Ministry of Higher Education and Research, Hauts de France Regional Council  and  European Regional Development Fund (ERDF)  through the  Contrat de Projets Etat Region (CPER CLIMIBIO). Financial support from the  IR INFRANALYTICS CNRS   FR2054  for conducting the pulse EPR analyses is greatly appreciated. The authors finally thank the  Centre d'Etudes et de Recherches Lasers et Applications CERLA  for technical help and financial support to this project.
6): ∂α ∂t = D R 2 ⋅ ∂ ∂R ⋅ ( R 2 ∂α ∂R ) ( 6 ) where α is the 18 O fraction in the solid except the surface, D is the already defined diffusion coefficient, and R is the coordinate along the oxide particle radius (m). The initial conditions were set as a known amount of 18 O oxygen in the gas phase and none at the surface or in the oxide (the natural abundance of 18 O in oxide was neglected). The boundary conditions were expressed by a finite concentration at the core of the oxide particle: ∂α ∂R ⃒ ⃒ ⃒ ⃒ R=0 = 0 (7) and by an identical atomic fraction at the surface and in the oxide volume: α| R=L = α s (8) Using a homemade software written in Python, the system of three equations (in adimensional forms, Eqs. 4-6) was solved by the method of lines (70 points along the characteristic length L were used)  [25].
[5] [6] [7]  Three types of nitrogenases have been reported, each named for the homocitratebinding metal contained in the catalytic cofactor, i. e. , Mo, V, and Fe N 2 ase. Each of these three nitrogenases is a two-component system, comprised of a reducing Feprotein, and the catalytic cofactor-containing MFe protein (M = Mo, V, Fe), again denoted by the contained homocitrate-binding metal (Fig. 1 ). 8, 9, 12, 13 Similarly, the catalytic clusters of MoFe, VFe, and FeFe are referred to as FeMoco ([Mo-7Fe-9S-Chomocitrate]), FeVco ([V-7Fe-8S-C-(CO 3 )-homocitrate]), and FeFeco (putative composition: [8Fe-9S-C-homocitrate]), respectively. Extensive kinetic, spectroscopic Fig. 1  Structural models of the MoFe (green, PDB ID: 3U7Q8), VFe (purple, PDB ID: 5N6Y9), and FeFe (teal) proteins (top) and of their catalytic FeMco clusters, coordinated to homocitrate and the histidine and cysteine residues (bottom).
Fe NRVS spectra of holo-VFe, apo-VFe, holo-FeFe and apo-FeFe proteins were measured at SPring-8 BL19LXU, while measurements of holo-MoFe and apo-MoFe proteins were performed at ESRF ID18. Detailed descriptions of the experimental setups used at either beamline are provided in the ESI. † NRVS data analysis includes aligning, summing, and normalizing scans, deconvoluting the monochromator line shape function, subtracting the intensity from the elastic nuclear resonance, estimation of sample temperature by detailed balance tting, removal of multi-phonon contributions, and conversion to the PVDOS. For spectra obtained at SPring-8 BL19LXU, these steps were performed using the padd and phox subroutines of the program PHOENIX v. 2. 1. 4. 38, 39 For spectra obtained at ESRF ID18, these steps were performed using the soware package DOS 40 updated with the graphical user interface nisGUI v.
Acknowledgements We gratefully thank  Prof. Dennis Dean  and  Valerie Cash  ( Virginia Polytechnic Institute and State University, USA ) for providing the A. vinelandii strains used for this work. The authors acknowledge the  Max Planck Society  for funding. Additionally, SD and CVS acknowledge the  DFG SPP 1927 "Iron-Sulfur for Life " (Project  DE 1877/1-2 (SD) ) for funding. Synchrotron radiation experiments at SPring-8 BL19LXU were performed with the approval of the  Japan Synchrotron Radiation Research Institute (JASRI)  (Proposal. Nos. 2019A1700 ,  2020A1413 ). Experiments were performed in part at beamline ID18 of the  European Synchrotron Radiation Facility (ESRF), Grenoble, France. BB acknowledges support from the  Teacher Assistant Grant  of the  University of Iceland. Open Access funding provided by the  Max Planck Society.
The error bars were calculated as the maximum variation in resonance wavelength, resulting equal to about 0. 2 nm. It is essential to underline that although the full width at half maximum (FWHM) of the LMR peak is not comparable, for instance, to the narrower SPR obtained by monomodal waveguides. The LMR resonance wavelength value can be well determined within an uncertainty of ±0. 2 nm (error bars) exploiting the high sensitivity with respect to the monomodal waveguides. The Langmuir curves, used to fit the experimental data, were obtained using Origin Pro 9 software (Origin Lab. Corp. , Northampton, MA, USA).
Acknowledgments: O. S. and L. N. acknowledge  Agence Nationale pour la Recherche  for fundings (Grant  ANR-18-CE24-0028 ). F. A. , D. D. P. , L. Z. and N. C. acknowledge the  Regione Campania  for the  BETTER Project-POR FESR CAMPANIA   2014-2020  program. A. M. B. acknowledges the  Italian Ministry of University  for the Project  DM 1062 2021  " Ricercatori a Tempo Determinato di tipo A (RTDA) Azione IV. 6-Contratti di ricerca su tematiche Green " awarded to MS ( 40-G-15185-5 ).
Baseline aircraft The baseline aircraft used as a reference to evaluate the performance of the hybrid-electric propulsion system is a 72 seat turboprop aircraft. It was designed with a conceptual aircraft design process named RHEA, which is based on FAST-OAD, a tool developed in python for rapid overall aircraft design that relies on the OpenMDAO framework. Starting from a given set of TLARs and inputs data, RHEA determines the main aircraft geometries, aerodynamic performances and the size of the gas turbines and propellers. In order to be able to validate the resulting aircraft design, such TLARs and inputs were chosen in order to be representative of an existing turboprop, the ATR72 aircraft  4. The same baseline aircraft was also used by the authors of this paper to perform preliminary studies and design trade-offs for a similar hybrid-electric propulsion system which is the object of the current study.
Acknowledgments This work was part of the activities of ONERA -ISAE -ENAC joint research group in a context of a partnership between  ONERA ,  ISAE-SUPAERO  and  ATR. The authors would like to thank the group of students of  ISAE-SUPAERO  who worked on the modeling of the cryogenic tank design and in particular the student Felix Pollet who also worked on the modeling of the fuel cell balance of plant and thermal management. The authors would also like to thank  ATR  aircraft for the financial support of this research.
84  The pruned superfine grid available in Gaussian is applied in these calculations. We computed the vibrationally-resolved spectra applying both the vertical gradient (VG) and adiabatic Hessian (AH) potential energy surface models. 12  These calculations are performed with the FCclasses 3. 1 code adopting the harmonic approximation. 9, 12, [89] [90] [91]  In what follows, we will refer to the vibronic spectra as simulated vibrationally-resolved electronic spectra considering only the Franck-Condon terms (i. e. , without taking into account the higher-order terms due to the coupling between electronic and vibrational degrees of freedom). In this work, beyond the well-known VG and AH schemes, we also use another variant termed as the "displaced adiabatic hessian" (dAH) method. In the dAH model, one uses the same excited-state geometry as estimated by the VG model, assuming perfect quadratic PES to describe the excited state.
62  In this work, we rely on the above metric, using RI-CC2 data as reference, to select the most accurate DFAs based on gas-phase VG analyses. The wide palette of DFAs used for this propose contains the following: one semilocal (BLYP), a series of global hybrids (B3LYP, PBE0, MN15, BHandHLYP, M06-2X), and range-separated hybrids (CAM-B3LYP, ωB97X-D, ωB97X, LC-BLYP, and optimally tuned LC-BLYP-OT(J) and LC-BLYP-OT(α)). To our knowledge, the two latter optimally tuned DFAs as well as MN15 (except ref 108) have not been previously benchmarked for the simulation of vibrationally-resolved spectra, although other types of optimally tuned functionals were used to that end. 109  For the present benchmark, we determine Δ j k using excited-state gradients and ground-state Hessian, which is an efficient approach.
The experiments performed at T in = 484 K were also used to assess the repeatability of the experimental data due to errors in the determination of the flame radii. In particular, the experiments at three different equivalence ratios, ϕ∼0. 80, 1. 07, and 1. 35, were repeated three times each and the related results are reported in Fig. S7  of SM. The variation in the measured laminar flame speed at each ϕ is much lower than the corresponding experimental errors. Thus, it was possible to assume that the uncertainties due to the raw data treatment were conservative estimates of the errors. The Markstein lengths were also estimated, and an excellent repeatability of the measurements was observed. Further details of the experimental apparatus have been reported in previous publications  [ 12 , 13 ].
Hence, the kinetics of unimolecular decomposition and isomerization reactions involving AMN was implemented in analogy with the toluene chemistry from the CRECK kinetic mechanism  [14]  , to which the AMN sub-mechanism was coupled. In doing so, 16 diaromatic hydrocarbon and oxygenated in-termediates were added to the kinetic model (see Section 3 , 2 and Table  S1  of SM) in analogy with those primarily involved in toluene combustion. Thermodynamic properties of such species were adopted from Burcat's database  [32]  , when available, or in analogy with structural isomers. The gasphase mechanism was then coupled to the latest version of the CRECK soot model  [31]  to account for the formation of large PAHs with > 20 C-atoms from AMN combustion, by correcting the kinetics of resonantly stabilized aromatic radical condensation to soot particles from analogous PAH recombination rate constants.
Finite amplitude 2-D waves We will now experimentally analyze the evolution of the wave amplitude along the channel for different frequencies f , flow rate q and inclination φ. For this purpose, we have measured the local thickness at different positions along the channel using the laser sensor. The peak-to-peak amplitude A is obtained by the difference between the maximum and minimum thicknesses over a given period. -100 -75 -50 -25 0 For an unsteady flow, Fig. 2 (a) shows that the waves amplitude increases linearly at the entrance of the channel and then reaches a finite constant. This saturation is accompanied by steep fronts, similar to those shown in Fig. 2   Fig. 3  σA -dA dX as a function of A 3 for viscoplastic film flow (the same case as Fig. 2 ). The blue squares correspond to the experimental data and the line is a linear fit.
Electron Spin Resonance (ESR) Spectroscopy Radical species generated during the reaction of thiophenium salt with sodium ptoluenesulfinate were also studied using ESR spectroscopy (X-band spectrometer, Bruker, EMXplus Biospin, Karlsruhe, Germany). ESR experiments were performed under oxygen-free atmosphere (nitrogen) in tertbutylbenzene (TBB) as a solvent. Concentrations of both thiophenium salt and sodium p-toluenesulfinate were 10 -3 mol. L -1 in TBB. The spin trap used for this study was Ntert-butyl-α-phenylnitrone (PBN), also used at a concentration of 10 -3 mol. L -1 in TBB. Simulations of the spectra were carried out using the WINSIM software.
Acknowledgements Financial support from the  CNRS , the  Université Paul Sabatier , and the  Agence Nationale de la Recherche  ( ANR-JCJC-20-CE07-0023 ; acronym  Ni4R  f ) is acknowledged. L. D. and D. JÀ S are thankful to MESR and  Ni4Rf  for their respective Ph. D and postdoctoral funding. We are thankful to  Dr. N. Mézailles  for insightful discussions and continuous support.
Conclusions The ability of cellular concrete waste to satisfactorily remove H 2 S from a biogas mimic composed of N 2 -O 2 -H 2 S was evidenced. Many complex physico-chemical mechanisms must occur simultaneously between H 2 S and the components of cellular concrete waste (mainly calcium oxides and ferric oxide), leading to a modification of the composition of the material. During the study, 169 g of H 2 S were removed per kg of material at the end of the experiment, it is significantly higher than data reported in the literature. This result is probably lower than the maximum capacity of the CC since the experiment was ended before the end-of-life of the material. The H 2 S elimination capacity of the CC was also measured to be up to 32 g m -3 h -1 , which is equal to or better than the performance of biofiltration systems.
Acknowledgement To the  Département Systèmes Energétiques et Environnement of IMT Atlantique (Nantes, France ). Also special thank to  Yvan Gouriou  for his continuous support in process management and Denys Grekov the XRD analysis. The authors would like to thank  ADEME  (N •  TEZ19-041 ) and the  Region of Brittany  ( N • 1169 ) for their financial support.