dataesr/scientific-paragraphs-categorization huggingface dataset:
This is especially critical when modeling highly anisotropic and short-ranged molecular interactions using simplified single-site spherical isotropic models that do not take into account explicitly these microscopic characteristics. Finally, we have used the SAFT-VR Mie MF DFT formalism to determine the vapor-liquid surface tension of the model. The interfacial tension has also been calculated from the diagonal components of the pressure tensor using MD-NVT simulations. Fig. 8  shows the surface tension as a function of the temperature in the entire fluid range of water. We have also included the simula-  tion results obtained from Lobanova et al. 20  using MC-NVT simulations, as well as the experimental data taken from the literature  86. MD and MC computer simulation values corresponding to the CG H 2 O model are in excellent agreement with experimental data in the whole range of temperatures considered.
Acknowledgement The authors thank helpful discussions with Carlos Avendaño and José Matías Garrido. We also acknowledge Centro de Supercomputación de Galicia (CESGA, Santiago de Compostela, Spain) and MCIA (Mésocentre de Calcul Intensif Aquitain) of the Universités de Bordeaux and Pau et Pays de l'Adour (France), for providing access to computing facilities and Ministerio de Economía, Industria y Competitividad through Grant with reference FIS2017-89361-C3-1-P co-financed by EU FEDER funds. Further financial support from Junta de Andalucía and Universidad de Huelva is also acknowledged. J. A. , J. M. M. , and F. J. B. thankfully acknowledge the computer resources at Magerit and the technical support provided by the Spanish Supercomputing Network (RES) (Project QCM-2018-2-0042).
Acknowledgements We would sincerely like to thank the  French National network "Réseau sur le Stockage Electrochimique de l'Energie" (RS2E)  for the financial support. The authors thank the  French National Research Agency (STORE-EX   Labex  Project  ANR-10-LABX-76-01 ) Olivier Fontaine thanks in particular  Fréderic Favier  for his reading, corrections and discussions.
6 eV) and a hemispherical analyzer with constant ΔE/E. The binding energies (BEs) were corrected from the C 1s carbon peak located at 284. 8 eV as an internal standard. The processing and curve-fitting of the high resolution spectra were performed using CasaXPS software. The detailed explanation about the determination of the XPS Mn average oxidation state (Mn AOS) from the Mn 3s core-level spectrum as well as the extraction of the Cu 2p component and associated satellites corrected from the Mn LMMb Auger contribution were given elsewhere  [35]. For the used samples, the simulation of the Cl 2p core level was carried out considering equal FWHM for the two Cl 2p3/2 and Cl 2p1/2 spin orbit peaks with a separation of 1. 6 eV.
Acknowledgements The joint research program PICS n°6913 (Preparation of catalysts and catalytic depollution assisted by plasma) from  CNRS , the  "DepollutAir" project  (grant number  1. 1. 18 ) of the  European Program INTERREG V France-Wallonie-Flanders (FEDER) ,  Chevreul institute  ( FR 2638 ),  Ministère de l'Enseignement Supérieur et de la Recherche  and  Région Hauts-de-France  are acknowledged for the funding and their support for this work.
Acknowledgements This research was supported by the  Flemish Institute for the Promotion of Innovation by Science and Technology (IWT Vlaanderen)  via a Baekeland PhD fellowship to  Clio Deferm  ( IWT 130305 ) and by the  Umicore Group Research & Development. The research leading to these results also received funding from the  European Research Council (ERC)  under the European Union's  Horizon 2020 Research  and.
According to the van 't Hoff equation, the relationship between the equilibrium temperature (T eq ) and pressure (P eq ) is given by T eq ¼DH/(RlnP eq þ DS), where DH and DS are, respectively, the enthalpy and entropy of the hydrogen sorption reactions and R is the gas constant. From the pressure dependence of the Gibbs free energy, the driving force for the phase transformation at temperature T and pressure P can be obtained from DG¼ DH -T DS þ RTln(P/P 0 ), where P 0 is a reference pressure, often taken as 1 bar. The driving forces for hydrogen absorption and desorption in Mg, according to the Mg þ H 2 4 MgH 2 reaction, can be calculated from available thermodynamic databases  [299]. Considering  [21]  DH ¼ -74. 5 kJ/mol H2 and DS ¼ -135 J/mol H2 /K, lines connecting constant values of free energy difference for hydrogen sorption reactions have been calculated as a function of pressure and temperature and the results are shown in Fig.
Modelling MgH 2 hydride within high pressure model Methodology DFT calculations  [305, 306]  were carried out using the Vienna ab initio simulation package (VASP)  [307, 308]. The exchange and correlation (XC) functional was considered within the generalized gradient approximation (GGA) in the frame of Perdew-Burke-Ernzerhof (GGA-PBE)  [309, 310]. An energy cutoff of 800 eV was used for the projector augmented-plane wave basis set (PAW)  [311] , and a dense grid of k-points in the irreducible wedge of the Brillouin zone (k-points spacing less than 2p,0. 05 A e1 ) was used with the sampling generated by the Monkhorst-Pack procedure  [312]. Both the internal atomic coordinates and the lattice parameters were fully relaxed so that the convergence of Hellmann-Feynman forces was better than 10 e6 eV/ A in order to eliminate any residual strain.
Acknowledgements V. Yartys acknowledges a support from  Research Council of Norway  (project  285146  " IEA Task Energy Storage and Conversion Based on Hydrogen "). V. A. Yartys ,  R. V. Denys  and  M. V. Lototskyy  acknowledge financial support from  EU   Horizon 2020/RISE project  " Hydrogen fuelled utility vehicles and their support systems utilising metal hydrides e HYDRIDE4MO-BILITY " and  EU   FP7 ERAfrica program , project  RE-037  '' Advanced Hydrogen Energy Systems e HENERGY " (2014e2018) co-funded by the  Research Council of Norway/ RCN  and the  Department of Science and Technology/DST of South Africa ). M. V. Lototskyy acknowledges financial support from  DST within Hydrogen South Africa/HySA programme  (project  KP3-S02 ), as well as from  National Research Foundation/NRF of South Africa , incentive funding grant number  109092.
N. Bourgeois ,  J. -C. Crivello  and  J. -M. Joubert  acknowledge support from the  French GDR CNRS n 3584 TherMatHT  and the national program investments for the future  ANR-11-LABX-022-01. DFT-QHA calculations were performed using HPC resources from  GENCI-CINES  (Grant  2017-96175 ). C. E. Buckley ,  T. D. Humphries ,  M. P. Paskevicius  and  M. V. Sofianos  acknowledge financial support from the  Australian Research Council  for grants  LP120101848 ,  LP150100730 ,  DP150101708 ,  LE0989180  and  LE0775551. J. R. Ares  acknowledges financial support from  MINECO (Nº. MAT2015-65203R ). The work by  V. E. Antonov  was supported by the program "The  Matter under High Pressure " of the  Russian Academy of Sciences. I. Jacob  acknowledges support from  Israel Science Foundation  Grant  745/15.
These complexes were characterized by mass spectrometry, elemental analysis, and NMR spectroscopy for diamagnetic zinc complexes 4, 6 and 8. Also, the crystal structure of complex 4 was determined by X-ray diffraction studies (Figure  2 ). Summary of X-ray data collection and refinement are listed in Table  S1. The solid-state structure of 4 revealed the monomeric nature of the complex which adopts a distorted tetrahedral coordination geometry of the zinc atom. Only one pyridyl moiety is coordinated to the Zn center, which illustrates the strongly favored formation of the four-coordinated Zn species. 15 One bulky bis(trimethylsilyl)amido group occupies the remaining cis positions. Reactivity towards rac-lactide. Lactide polymerization was investigated with zinc and cobalt complexes 4-8 (Scheme 2).
Acknowledgements. CNRS,  ENSCP, ANR  (grant  ANR-10-PDOC-010-01 ),  Fondation Pierre-Gilles de Gennes , and  French Ministry of Research and Higher Education  are thanked for financial support of this work. We thank  Dr C. Robert  for critical discussions and reading of the manuscript. We are grateful to Purac for a generous loan of rac-lactide. CMT is grateful to the  Institut Universitaire de France.
Statistical Analysis for Droplet Velocity In order to increase the validity of the analysis, a large number of trajectories had to be reconstructed to statistically describe the droplet velocity across the full flame height, and throughout the full combustion duration. Because of the large amount of data to process, analysis involved using algorithms to automatically detect droplets and reconstruct their trajectories, (approximatively 700,000 droplets for a two-second experiment). Preliminary results of the droplet detection algorithm applied to the above propellant images are presented in this section (for a combustion test at 1. 2 MPa). Because particles were detected over a long period of time, regression of the surface cannot be disregarded. Therefore, prior to using the droplet detection algorithm, the position of the solid-propellant burning surface was evaluated over time and the image was vertically translated so that the surface stayed at a fixed level on the vertical scale (at pixel 700 here).
ACKNOWLEDGMENTS CNRS, ENSCP, and the  French Ministry of Research and Higher Education  are thanked for financial support of this work. We gratefully acknowledge financial support from  Mahidol University , the  Royal Golden Jubilee Ph. D. Program  ( PHD/0106/2556 ), the  Thailand Research Fund , and the  French government 's contribution to the  RGJ-Ph. D. program. CT is grateful to the  Institut Universitaire de France.
Acknowledgments CT, CdL thank  EPSRC  for funding via a doctoral training award. The research leading to these results has received funding from the  European Research Council  under the European Union's  Seventh Framework Programme  (FP/2007-2013) /  ERC  Grant Agreement Number  320725  and from the  EPSRC  via grants  EP/G012865/1 ,  EP/J016454/1  and  EP/K029649/1 , EP /P007767/1 ,  EP/P024807/1. We thank  Andy Fitch ,  Carlotta Giacobbe ,  Mauro Coduri  and  Olivier Grimaldi  at  ESRF  for help with XRD and  Trevor Ingham, IGI Systems Ltd. , for constructing the custom flow system and furnace. We thank  Alan Coelho  for developments in Topas to enable analysis of the multiple x-ray data sets produced. We thank  Dr Brad Ladewig  with help in producing the video.
The numerical results show a quite good agreement with the TEM data both along the centerline and the wings. It should be reminded that it is well known that TEM and LII techniques do not strictly measure the same quantity and that some discrepancies can be observed among these two approaches  [81]. Consequently, it is not possible to discriminate what is the correct experimental database to be used to validate the model. However, it is possible to conclude that the numerical results are in a reasonable agreement compared to the experimental uncertainties.
Acknowledgments This project has received funding from the  European Union 's  Horizon 2020 research and innovation program  under the  Marie Sklodowska-Curie  grant agreement No. 643134. M. Roussillo  and  P. Scouflaire  ( EM2C Laboratory, CNRS/CentraleSupélec ) are acknowledged for providing the experimental results. Warumporn Pejpichestakul  ( CRECK Modeling Group, Politecnico di Milano ) is acknowledged for her help regarding the kinetic mechanism. Authors would like to thank  K. K. Foo  ( Univerity of Adeilade ) for providing the experimental data and for the personal communication. B. Franzelli  acknowledges the support of the  European Research Council (ERC)  under the European Unions'  Horizon 2020 research and innovation programme  (grant agreement No. 757912  ).
Experimental setup 2. 1. Shock tube experiments Ignition delay time (IDT) measurements behind reflected shock waves were performed in the PCFC shock tube, which has been described in detail previously  [11, 12]. Briefly, the stainless steel shock tube is composed of a 3 m long curved driver section and a 4. 1 m driven section with a constant inner diameter of 63. 5 mm. A double diaphragm chamber is separating the two sections, housing up to two pre-scored aluminium diaphragms. The incident shock velocities were measured over the last meter before the closed end of the driven section using five PCB 113B22 pressure transducers. The pressure recordings were used during the post processing for the determination of the shock velocity. With this information the shock equations were solved as implemented in the shock and detonation package toolbox [13] developed for Cantera  [14]  to determine the gas conditions behind the reflected shock.
As observed in the case of other oxolanes  [4, 6] , the pressure jump associated with first-stage ignition is very faint, leading to increased scatter in the first-stage ignition delay data when the first-stage ignition event was determined from the pressure profile. The total ignition event timing was defined as the maximum derivative of the pressure corresponding to ignition at all pressures. Speciation of the stable intermediates was performed to investigate the specific low-temperature oxidation pathways of 2,5-DMTHF. The conditions are T c = 710 K, p TDC = 10 bar and equivalence ratio = 1. In this case, the first stage ignition delay was 24 ms and the total ignition delay was 44 ms. Each sample was extracted at a different time within the ignition delay period, i. e. from the end of compression until the autoignition, thus the temporal evolution of intermediate species could be measured.
Thermodynamic data The C0-C4 species thermodynamic parameters were taken from the AramcoMech2. 0 [19]  base mechanism. Thermodynamic properties of the species included in the developed submechanism were estimated using the THERM  [20]  software. THERM uses Benson's group additivity principles  [21]  and tabulated values for bond strengths, changes in entropy, and loss of vibrational degrees of freedom to estimate properties for radical species from parent molecules. In order to increase accuracy for target species of this study, thermodynamic contributions for selected groups were updated, using relevant data published by Dorofeeva et al. [22]  for ring corrections in the case of cyclic ethers, and by Bugler et al. [23]  for groups relevant to low temperature chemistry. Nevertheless, because of the importance of the thermodynamic parameters in the estimation of the reverse rate constants of equilibria, these properties should be determined with particular care in the case of the reactants and products of the most sensitive reactions.
The reactivity at lower temperatures strongly depends on the addition of fuel radicals on molecular oxygen, and on its counterparts. Ab-initio calculations were therefore performed to derive thermochemical data for the fuel, the three primary fuel radicals and 41 radicals and intermediate species relevant to low temperature oxidation chemistry. Herein, a G4 composite method  [24] , implemented in the gaussian09 package  [25]  for computing thermodynamic properties of interest is applied. The accuracy of enthalpies of formation calculated from this method has been tested on the G3/05 test set (which includes 270 datasets) and was shown to be 0. 83 kcal/mol  [26]. Also Somers and Simmie  [27]  suggested within their benchmark study of different compound methods to use G4, when applying just one single compound method for enthalpies of formation.
Since the thermodynamic data of species involved in the low temperature branching are of importance for reliable modeling, they were calculated with a high-level quantum mechanics method, i. e. G4. The validity of the model was extended to the predictability of the mole fraction profiles of the major stable intermediates present in the reactive mixture during the ignition delay. Experimental data were obtained by sampling the reactive stoichiometric 2,5-DMTHF/O 2 /N 2 mixture in the combustion chamber of the U. Lille RCM at T c = 712 K and P = 10 bar for different sampling times between t TDC and the main ignition event. 45 species were identified among which 35 could be quantified with a GC-MS-FID. The most abundant stable intermediates with a mole fraction higher than 50 ppm were used as validation target.
Acknowledgement Part of this work was performed as part of the  Cluster of Excellence "Tailor-Made Fuels from Biomass " (EXC  236 ), which is funded by the  Excellence Initiative  by the German federal and state governments to promote science and research at German universities. The PC2A group thanks the  Région "Hauts de France", the Ministère de l'Enseignement Supérieur et de la Recherche  ( CPER Climibio ), and the  European Fund for Regional Economic Development, as well  as acknowledges funding from the  Université de Lille  through the  Lignofuel "Internationalisation" project.
Chromatographic instrumentation and experimental procedures Thermodynamic properties at infinite dilution were determined using procedures described in previous works  [6] [7] [8] [9]. In summary, the measurements were conducted by using a Bruker 450 gas chromatograph equipped with a heated on-column injector, a thermal conductivity detector (TCD) and a flame ionization detector (FID). The injector and detector temperature was fixed at 250°C. Helium carrier gas flow rate was measured using an Alltech Digital Flow Check Mass Flowmeter. The temperature of the oven was measured with a Pt 100 probe and controlled to within 0. 1 K. Retention data were collected and treated with Galaxie software. The preparation of the packed columns was described in detail in our previous articles  [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20].
COSMO-RS model. Klamt and his coworkers modified the dielectric continuum solvation methods used in quantum chemical to propose the conductor-like screening model (COSMO). The conductorlike screening model for real solvents (COSMO-RS) is the extension of COSMO beyond the dielectric limits. This approach combines statistical thermodynamics and the COSMO quantum chemical calculations to evaluate thermodynamic properties. [69] [70] [71] [72]  The power of COSMO-RS is its good ability to predict the thermodynamic properties of compounds without the need of experimental data. The COSMO-RS model was found to be suitable for the estimation of physico-chemical properties of pure ILs, deep eutectic solvents but also their phase diagrams with organic solvents  [84] [85] [86] [87]. In this study, all calculations were performed using the COSMOtherm package  [73] ++=> = ?? @ × ∑ B1 - C D ,EFGEH C D ,IJK B @ /L (6) =M)' = N @ × ∑ O / ,PQRPS -/ ,TUV W @ /L (7) AARD and RMSE values obtained for all solutes and selected families of compounds in the four ILs studied are given in Table  8.
7 and RME = 37% are once again penalized. For the reaction catalyzed by Na 2 CO 3, the easy purification and the low production of waste lead to a very interesting Efactor (and a high reaction mass efficiency), conditions which are suitable for scaling-up. The collected data allow to design a continuous process as shown in Figure  8. The reactor outlet flow analyzed by HPLC, is composed of glycerol (0. 5%), glycerol carbonate (32. 1%), dimethyl carbonate (50. 1%), and methanol (17. 3%). The second distillation column allows to separate the excess of DMC to recycle it as a reactant. GC collected at the bottom of the distillation column was a viscous, colorless liquid with a purity of 98%. Moreover, these operating conditions, in particular in terms of reduced wastes and moderate temperatures, seem to meet the technical and environmental requirements expected by industry.
The diameter of iron oxide particles was estimated to be 2 nm  [27]. It results a succinct sub-mechanism of 16 reactions involving 6 iron-containing species, which is included as supplementary material. Simulations were performed with the sub-routine SENKIN from the Chemkin II package in constant volume conditions, as in the original validation of the LLNL model. It should be pointed out here that this modeling does not aim at providing an in length description of ferrocene reactivity in other conditions than those reached in this study, but rather to further test the hypothesis of an effect on HO2 and H2O2 with help from kinetic modeling. A more detailed study would require state-of-the-art calculation of reaction rate constants, as well as proper description of the particulate matter, and is beyond the scope of this study.
Objectives: Persian walnut (Juglans regia L. ), the walnut species cultivated for nut production, is grown worldwide in temperate areas. In this work, chronological phenotypic data have been collected regarding a part of the walnut genetic resources of the French National Institute for Agricultural Research (INRA) of Bordeaux. Using a well described ontology, these data have been collected in order to assess the phenotypic variations among the accessions, and to better manage the germplasm collection. These data can also be helpful for any breeding program as they provide a clear phenotypic characterization of the main cultivars. Data description: This paper introduces a dataset collected for 150 J. regia accessions for a period from 1965 to 2016, and for 3 observation sites, released as comma separated value spreadsheet.
Data description Here we present a raw dataset of chronological phenotypic observations of 150 J. regia accessions named Ephe-sis_export (Table  1 , Data file 1) publicly available in the "Portail Data INRA" repository. All accessions are grafted trees located in the arboriculture experimental unit in Toulenne (Prunus/Juglans Genetic Resources Center) near Bordeaux (latitude 44°34′37. 442″N-longitude 0°16′51. 48″O) and a part of them are also located in the two French walnut experimental stations of Creysse (latitude 44°53′16. 529″N-longitude 1°36′23. 838″E) and SEN-uRA (latitude 45°8′38. 565″N-longitude 5°17′34. 323″E). Toulenne and Creysse locations in southwestern France are both characterized by an oceanic climate and a sandysilt soil. In contrast, SENuRA location in southeastern France, also with a sandy-silt soil, is in a continental climate.
Both Creysse and SENuRA locations belong to the main walnut production areas in France. The 150 J. regia accessions represent the maximum genetic diversity of the available collection  [4]. This dataset includes mainly observations from Toulenne (50%) and other from Creysse and SENuRA particularly for control cultivars. In the first row, the header shows the accession number (e. g. "RA 0311"), the accession name (e. g. "Franquette"), the trial site (e. g. "Toulenne"), the campaign (e. g. "1991"), and the phenotyped traits (e. g. "BUD_Est_Jd: Date of bud break"). The dataset contains information particularly about traits related to phenology (e. g. Date of bud break, female/male bloom dates), traits related to in-shell walnut (e. g. weight of 100 dry walnuts, shell thickness) and those related to kernel (e.
g. weight of 100 kernels, percentage of light colored kernels). For the range of observation dates, climate data recorded by on-site weather stations are also available in the "Portail Data INRA" repository for each site: Creysse from 1992 to 2017 (   1 , Data file 4). These climate data files show daily (except for SENuRA site which gives climate data monthly) the minimum, the mean and the maximum temperature in degrees Celsius. They also include the rainfall level expressed in millimeters. Phenotype measurements have been performed using a well described ontology based on already existing methodologies  [5]  and INRA internal protocols. This file named WATO-Walnut-Trait-Ontology (Table  1 , Data file 5) is also publicly available in "Portail Data INRA" repository. In the first row, the header shows the variable name and synonyms (e.