dataesr/scientific-paragraphs-categorization huggingface dataset:
Computational Methods Spin-polarized periodic density functional theory (DFT) calculations were performed using the vdW-DF2 functional  [27, 28] , as implemented in the Vienna ab initio simulation package (VASP)  [29, 30] , together with a projector augmented wave (PAW) method. A plane wave kinetic energy cutoff of 450 eV was found to be sufficiently converged. The electronic structure was optimized to within 10 -5 eV. The 2 nd order Mathfessel-Paxton (MP) method with a smearing width of 0. 2 was used. The Co(111), Co(100) and Co(211) surfaces were modeled as six-, five-and four-layered slabs cleaved from optimized bulk fcc-cobalt, respectively. For the Co(111) and Co(100) slabs, only the top three layers were allowed to fully relax during geometry optimization, whilst for the Co(211), only the top two layers were relaxed.
Acknowledgments The authors thank  Dr Joelle Thibaut ,  Laurence Burly  and  Olivier Gardoll  for the help with elementary analysis, XRD and TPR. Thanks are due to  Dr. E. Marceau  for inspiring discussions about metal catalysts. The authors acknowledge financial support from  European Union  ( Interreg V  project  PSYCHE ) and  French National Research Agency  ( Multiprobe  project , Ref. ANR-20-CE42-007 ). T. G. G. is grateful to the  Flemish Research Foundation (FWO)  under the  CATCO2RE  project ( S004118N ) for financial support. The authors acknowledge the  CERIC-ERIC Consortium  for the access to experimental facilities and financial support. The authors thank the SOLEIL synchrotron for using the beam time. GENESIS is supported by the  Région Haute-Normandie , the  Métropole Rouen Normandie , the  CNRS via LABEX EMC  and the  French National Research Agency  as a part of the  Program "Investissements d'avenir" (PIA)  with the references  ANR-11-EQPX-0020.
Inset are the data points for the membranes with 12 or 24 openings. Bdependence of the pore height (longer section of the pore) vs the puncture depth (dimensions are based on photos taken with an optical microscope). C -dependence of the pore (shorter section of the pore) width vs the puncture depth (dimensions are based on photos taken with an optical microscope). Solid lines are only the guide to the eye. D, E, and F -SEM micrographics recorded at lower magnification for membranes with 12; 24, and 36 micro-openings, respectively. G, H, and I are the SEM micrographics of a single micro-pore from an array consisting of 12; 24, and 36 micro-openings, respectively. The membranes were prepared at penetration depth equal to 1450 μm (D, E, G and H) and 1300 μm (F and I).
J o u r n a l P r e -p r o o f The system inputs considered in this study include chemical reagents and energy demands (in the form of electricity). The LCI for these resources was taken from the Ecoinvent v3. 3 database  [26]  (Table  S3 ). The energy consumption in the synthesis stage was calculated with an energy balance that considers sensible heat and Teflon liner and autoclave reactor heating (Eq. S1). The cleaning and solvent exchange stages include the separation of the solvent by centrifugation. The energy consumption in these stages was calculated by the rotational kinetic energy equation (described in detail in Section S. 2). Finally, the energy consumption in the drying stage was obtained by calculating the heat energy required to remove the solvent per unit mass of DUT-4  [27]  (a detailed explanation is provided in Section S.
3). The corresponding system outputs were the final MOF DUT-4 product and emissions related to solvent evaporation in the drying stage. The solvent emissions were estimated by the differences The wastewater generated in the cleaning stage was disposed of as per our university's hazardous waste management program  [28]. Therefore, the environmental impacts of the final disposal of this waste were not considered in the LCI, as reported by Loya-González et al. [20]  and Sepúlveda-Cervantes et al. [21]. Life Cycle Impact Assessment. The model used in the Life Cycle Impact Assessment (LCIA) was the ReCiPe 2016 method  [29] , considering midpoint and endpoint indicators. The LCIA was implemented through the LCA software SimaPro 7. 3. 3 (PRe Consultants, Amers-foort, the Netherlands).
CONCLUSIONS In this study, the synthesis of DUT-4 was carried out by four different routes to improve its physicochemical characteristics for higher siloxane D4 adsorption. In addition, the environmental impacts of the different routes were evaluated by the life cycle assessment methodology. According to the physicochemical analysis, only the solvothermal synthesis produced materials isostructural to DUT-4 and favored high specific surface areas with values higher than 1100 m 2 /g. The experimental data demonstrated DUT-4 to be a suitable candidate for use as an adsorbent to remove siloxane from gaseous streams such as biogas. The life cycle assessment emphasizes that using DMF, DCM, and hexane increases environmental damage, mainly in the indicators of fossil depletion, climate change, and human toxicity.
ACKNOWLEDGMENT We would like to gratefully acknowledge  Facultad de Ciencias Quimicas ,  UANL  ( PAICYT-UANL  Project No  IT1297-20 ) and  Consejo Nacional de Ciencia y Tecnologia de Mexico  (Scholarship number  781451 ). As well as the financial support received from the  Consejo Nacional de Ciencia y Tecnologia (CONACyT ), under project  CB-2015-254294. Sandra Pioquinto  is grateful for the support of  Melissa Itzel Sánchez Alvarado  and  Alan A. Rico-Barragán.
Bubble collapsing for fixed fiber orientation As a first approach, the bubble collapse for various steady distributions of fiber orientation was investigated. When the fibers are aligned radially, they remain aligned with the streamlines and   = 1. On the contrary, when the fibers are in the plane perpendicular to the radial direction, the integrand is found to be   = 0. Finally a 3D random distribution of fibers leads to   = 1∕3 and   = 1∕5 and therefore   = -1∕15. All these values are summarized in Table  1. Fig. 4  depicts the bubble radius variation with time for a collapsing bubble (i. e. ,   = 0) in a fiber suspension where the particles are aligned along the radial streamlines (i. e. ,   = 1). To obtain these results, the time integration of Eq. (  12 ) is performed by using the Matlab ODE solvers.
14, 1. 1, and 3. 0 MPa and temperatures of 1560-2455 K. The mixtures applied were highly diluted by Ar (98-99%) with equivalence ratios of 0. 5, 1. 0, and 2. 0. 70 The IDTs were determined by the chemiluminescence emission of the excited hydroxyl radical (OH*) near 307 nm. The data demonstrated a clear dependence of IDT upon the pressure, equivalence ratio, and dilution at high temperatures. Considering the operation conditions of modern energy and transport systems, Shu et al. extended the IDT measurements to intermediate temperatures (1100-1600 K) at high pressures (2. 0 and 4. 0 MPa), applying undiluted ammonia/ air mixtures with equivalence ratios of 0. 5, 1. 0, and 2. 0 in a highpressure shock tube. 69 However, the experimental data from Mathieu and Petersen and Shu et al. are not directly comparable as a result of different mixture dilutions.
57  The maximum LBV of ammonia/air mixture was found to be 0. 08 m/ s in a microgravity environment and 0. 07 m/s under gravity conditions. To evaluate the explosion hazards of ammonia/air mixtures as byproducts of nuclear wastes, LBV measurements were carried out by Pfahl and co-workers at 0. 1 MPa and 295 K, applying a constant volume combustion vessel and video recordings of schlieren visualization. 56 Their results are consistent with those of Zakaznov et al. Takizawa and coworkers obtained LBV data for ammonia/air mixtures applying both the spherical-vessel method and schlieren photography. 79 he two methods provided almost identical results, and the data are consistent with the results of Zakaznov et al. and Pfahl et al. 56, 57  Because ammonia has emerged as a promising alternative fuel, further investigations on the unstretched LBVs and the burned   59, [67] [68] [69] [70] [71] 73, 74, 76  gas Markstein length of ammonia mixtures are required.
The BET and microporous surface area are respectively 2042 and 1871 m 2. g -  , in the ballpark of the accessible surface area of 1828 m 2. g -  calculated with the N2 kinetic diameter (3. 314 Å) with the software Zeo++. 43 Two secondary gas uptakes were observed at P/P0 values of ca. 0. 05 and 0. 13, which are usually ascribed to the filling of the two types of cages found in the MIL-100 structure. 44 The corresponding pore size distribution (PSD) was calculated by the Non-Linear Density Functional Theory (NLDFT) method using various slit and cylindrical shaped pore kernels. All models tested tend to provide lower pore widths compared to the two cage sizes calculated via Monte Carlo simulation (21 Å and 28 Å). 45 Eventually, the most suitable NLDFT kernel is a cylindrical shaped pore model for oxide surfaces displaying the two major pore widths of 19 and 24 Å.
ACKNOWLEDGMENTS Daliang Zhang  is acknowledged for his help with Digital Micrograph scripts used to acquire image stacks during our in-situ TEM experiments. This work was supported by the  EU (ERC Stg Chem -fs-MOF 714122) and  Spanish government  ( CTQ2017-83486-P & CEX2019-000919-M ). N. M. P. thanks the  European Union  for a  Marie Skłodowska-Curie Global Fellowship  ( H2020-MSCA-IF-2016-GF-749359-EnanSET ).
Acknowledgments Jimena Castro-Gutiérrez  gratefully acknowledges  CONACYT-SENER  for the scholarship awarded ( 601021/438978 ) to support her PhD studies, resulting in the work presented herein. This study was partly funded by the  French PIA  project " Lorraine Université d'Excellence" , reference  ANR-15-IDEX-04-LUE , and  TALiSMAN  project, funded by  FEDER  ( 2019-000214 ). Joaquín Silvestre-Albero  would like to acknowledge the financial support from  MINECO  ( PID2019-108453GB-C21 ) and  H2020 (MSCA-RISE-2016 / NanoMed  Project). Special thanks to  Philippe Gadonneix  for his help in the laboratory and with the EA measurements.
Acknowledgments:  Ahmed Barhoum  ( Project Co-PI, Head of NanoStruc Research Group, Helwan University ) and  Fatehy M. Abdel-Haleem  (Project Co-Investigator, Assoc. of  Analytical Chemistry, Cairo University ) would like to thank the  Academy of Scientific Research and Technology (ASRT, Egypt)  for finical support ( Corona Call , Project No. 7012 ). Ahmed Barhoum would like to thank the  Irish Research Council  for financing his research work ( 2020-2022 ) at the  School of Chemical Sciences, Dublin City University  under grant number (Project  ID :  GOIPD/2020/340 ).
Temporal characteristics The time profile of the laser pulse has been monitored with an ET-2030A (Electro-Optics Technology) photodiode and a Wavepro 725Zi (LeCroy) 2. 5 GHz oscilloscope. Numerical modeling shows that, for a typical pulse duration τ 6. 4 ns, the combined risetime 0. 45 ns of the diode and scope increases the characteristic pulse duration by only 0. 02 to 0. 03 ns. This slight increase, even though a very small one, has been subtracted from the raw duration measurements to feed the analysis of the data with unbiased laser pulse durations. Care must be taken to sample the laser beam exactly on axis, for the light pulse can appear significantly shorter in the outer parts of the laser beam. Figure  7  shows how well the asymmetric-Gaussian fits the recorded time-profile.
Acknowledgments The authors wish to thank  J. Alkhoury ,  N. Romeo  and  T. Jannaud , for their participation in the experiments, together with  J. -P. Booth ,  A. Chatterjee ,  O. Guaitella  and  A. S. Morillo-Candas , whose technical help was greatly appreciated. They also gratefully acknowledge stimulating comments by  R. -J. Champeau ,  A. Crubellier ,  C. Delsart  and  J. -F. Wyart  during the preparation of the manuscript.
Quantitative analysis was performed using fundamental parameters (FP, standardless). The reduction behavior of the catalysts was examined by hydrogen temperature-programmed reduction (TPR) using an AutoChem II apparatus (Micromeritics). The samples (0. 05 g) were reduced in a flow of 5% H 2 /Ar flow (30 mL/min) and heated up to 1100 • C with the temperature ramp rate of 10 • C/min. The samples were characterized by X-ray powder diffraction (XRD) using a Bruker AXS D8 diffractometer with a monochromatic Cu Kα radiation (λ = 0. 1538 nm). The XRD patterns were collected with the 2θ range between 20 to 70 • , using a step size of 0. 02 • and with an acquisition time of 0. 5 s. The identification of the phases present in the catalysts was carried out by comparison with the JCPDF standard spectra software.
To determine the carbon deposition in the catalysts, the thermogravimetric analysis was performed using a SDT Q600 V20. 9 Build Thermogravimetric Analyzer (TGA) & Differential Scanning Calorimeter (DSC) with the 10 mg sample, submitted to a temperature ramp of 5 • C/ min until 600 • C under air. The transmission 57 Fe Mössbauer spectra were collected at -153 • C or room temperature with a sinusoidal velocity spectrometer using a 57 Co(Rh) source. The velocity calibration was carried out using an α-Fe foil at room temperature. The source and absorbing samples were kept at the same temperature during the measurements. The Mössbauer spectra were fitted using the Mosswinn 4. 0 program  [28]. The in-situ experiments were performed at the pressures up to 10 bar, in a state-of-the-art high-pressure Mössbauer in-situ cellrecently developed at the Reactor Institute in Delft  [29].
For the in-situ XANES and EXAFS measurements, the sample was pressed into a pellet with a 5 mm diameter and added in a reactor ITQ-ALBA Multipurpose Cell (Fig. S1 , Supplementary Material (SM))  [30]. The measurements were performed in presence of CO (P = 1 bar) for cabidization and syngas (H 2 /CO = 1, P = 7 bar) for the FT reaction at temperature ranging from ambient to 350 • C. The data were collected in transmission mode and analyzed with the Athena software  [31].
The active sites containing metallic cobalt in interaction with tin oxides favor the selective hydrogenolysis of methyl esters to unsaturated alcohols  [49, 50]. An interaction of tin with silica support and possible reinsertion of tin cationic species in the silica structure after the catalyst activation in CO was observed by several techniques. XPS, which is a surface sensitive technique, showed a major increase in the I Sn /I Si ratio in FeSn/SiO 2 (Table  2 ) after the catalyst activation in CO. In the subsurface layer of silica, tin maintains the Sn 4+ oxidation state. The XPS data are also consistent with the STEM analysis of the activated FeSn/SiO 2 sample. Extremely highly dispersed tin species were discovered (Fig. 3 ). Interestingly, STEM also shows higher concentration of tin species in a close proximity to iron carbide nanoparticles (Fig.
Acknowledgements The authors thank  Dr Joëlle Thuriot Roukos ,  Laurence Burylo ,  Olivier Gardoll  and  Dr Pardis Simon  for the help with elementary analysis, XRD, TPR and XPS measurements. The authors acknowledge financial support from  European Union  ( Interreg V project PSYCHE ). GENESIS is supported by the  Region Haute-Normandie , the  Metropole Rouen Normandie , the  CNRS via LABEX EMC  and  French National Research Agency  as a part of the program " Divertissements d'Alene " with the reference  ANR-11-EQPX-0020. Part of these experiments was performed at the  CLAESS beamline at ALBA Synchrotron. This study was financed in part by the  Coordenação de Aperfeiçoamento de Pessoal de Nível Superior -Brasil  ( CAPES) -Finance Code 001.
Acknowledgements The work in Angers and Mons was supported by the  European Union 's  Horizon 2020 research and innovation program  under  Marie Skłodowska Curie Grant  agreement No. 722651  (SEPOMO). Computational resources in Mons were provided by the  Consortium des Équipements de Calcul Intensif (C ÉCI) , funded by the  Fonds de la Recherche Scientiques de Belgique (F. R. S. -FNRS)  under Grant No. 2. 5020. 11 ,as well as the Tier-1 supercomputer of the  Fedeération Wallonie-Bruxelles , infrastructure funded by the  Walloon Region  under Grant Agreement No. 1117545. D. B. is a FNRS Research Director. B. Y. and T. -Q. N. thank the  Department of Energy  under Award no. DE-SC0017659  for the support. S. B. and S. R. M. thank the  National Science Foundation  (through the  DMREF program ,  DMR-1729737 ).
0 min and the run time at 35 min. The injection port and the transfer line were both heated at 280 • C. The source and the single quadripole of the mass spectrometer temperatures were set at 230 • C and 150 • C, respectively. The carrier gas was helium at a flow rate of 1. 0 mL min -1 , and ionization with an inert EI ion source was operated at 70 eV. The software MSD Chemstation E. 02. 02. 1431(Agilent Tech. Inc. , Les Ulis, France) was used to control the instrument and was used to collect data.
Data were collected and processed on a computer running with Empower software (version 2) from Waters. Separations were carried out on a reversed-phase Kinetex C18 (100 × 4. 6 mm i. d. , 2. 6 µm) column (Phenomenex, Le Pecq, France). A C18 trap column (LiChrospher ® 100 RP18: 100 × 2. 1 mm i. d. , 5 µm, Interchim, Montluçon, France) was connected between the solvent mixing chamber and the injector of the HPLC apparatus. A gradient separation mode was used to separate the analytes, using acetonitrile (A) and water (B). The elution gradient performed at 0. 8 mL min -1 was the following: (1) 0-10 min, linear increase from 50% to 100% of solvent A; (2) 10-25 min, 100% of solvent A; (3) 25-26 min, linear decrease to 50% of solvent A; and (4) 26-35 min, 50% of solvent A. The column was thermostated at 30 • C, and the injection volume was 20 µL.
Moreover, blank extracts were daily prepared and analyzed (n = 4; CAL0). They consisted of acetone spiked with the IS and acetonitrile/H 2 O-50/50 (v/v) solutions for GC-MS and HPLC-DAD, respectively, and were obtained from 2 mL acetone samples having undergone extraction procedures used for each method. A blank extract without IS was also analyzed in GC-MS (n = 4; CAL00). Finally, specificity, response function, linearity, trueness, and precision (repeatability and intermediate precision) were studied. The acceptance criteria for precision (relative standard deviation; RSD) and trueness (recovery) were fixed at 15% and in the 85-115% range, respectively. Lastly, accuracy profiles were assessed using NeoLiCy ® software (version: 1. 8. 2. 2), considering the ±15% acceptance limits at a risk of 5%.
Indeed, it is difficult to choose a solvent based on the literature, as data available concern only extraction of a restricted number of plasticizers (DBP, DEHP, DEHT, and TOTM from PVC medical devices or gloves) and show that a solvent suitable for one plasticizer may not be convenient for another  [11, 26]. Preliminary experiments have shown that vinyl and neoprene gloves melt in dichloromethane and that extractions performed in acetone lead to a greater number of peaks in GC-MS. Hence, acetone was selected as an extraction solvent. The influence of the volume of acetone (from 2 to 4 mL) and duration of the extraction (from 10 to 60 min) using ultrasounds were evaluated at room temperature. It is noteworthy that the solvent volume must permit complete immersion of the glove sample and avoid reaching the solubility limit of the plasticizer during extraction.
Typical chromatograms for a vinyl (V1) glove sample obtained using GC-MS and HPLC-DAD methods are shown in Figures  4  and 5. Only seven out of the thirteen plasticizers studied have been identified in glove samples (DMP, DEP, DIBP, DBP, DEHP, DEHT, and DINP). DINP, DIBP, and DBP have been detected in all samples. As expected, according to the literature  [11] , a total amount of plasticizers of less than 0. 2% (w/w) has been detected in nitrile, neoprene, and latex gloves (data not shown). Results obtained for the analysis of plasticizers in the five vinyl gloves are presented in Table  4. The total amount of plasticizers in vinyl gloves were ranging from 30% to 44% (w/w), with trace levels of minority plasticizers. Whereas the contents of majority plasticizers determined by GC-MS and HPLC-DAD are matching, the minority plasticizers have not been quantified by HPLC-DAD.
Romanò et al. (2019)  performed a grid convergence study for the Newtonian airway closure model and showed that grid-independent solutions are obtained using a grid resolution containing 512 × 86 cells in the axial and radial directions, respectively. Although not shown here due to space considerations, a similar grid convergence study has been performed and the same grid resolution is found to be sufficient to obtain grid-independent solutions for all the simulations reported in the present paper. The numerical implementation of all the discretization schemes in space and time is implemented in the free software package called Basilisk  (Popinet 2014 ; http://basilisk. fr) which has been extensively tested for a large number of benchmark cases and successfully used for a wide range of multiphase flows of practical interest  (Popinet 2014 ).
In addition,  Romanò et al. (2019)  have validated the method against the experimental measurements of  Bian et al. (2010)  and the numerical results obtained using the front-tracking method of  Muradoglu et al. (2019). The log-conformation approach applied to the Oldroyd-B model is provided as an embedded library in Basilisk and has been validated against the results of droplet impacting and spreading on a plane wall. An additional validation is reported in the appendices, comparing the results of Basilisk with the corresponding simulations carried out with the code of  Izbassarov & Muradoglu (2015). As discussed in the appendices, the results obtained using Basilisk and the front-tracking method are in very good agreement providing a further verification for the accuracy of the present simulations.
An optical profilometer STIL Micromesure 2 working with SPIPTM software (Scanning Probe Image Processor) was used to measure the thickness of the sensitive films. The thickness value used in the conductivity calculation (5-12 µm) corresponded to the average value of 10 measurements from different parts of the film. For the Fourier-transform infrared (FTIR) analysis, the composites were deposited on silicon substrate and their spectra were recorded 7 days after their drying, in the range of 400-4000 cm -1 at 64 scans per spectrum, using a FTIR Spectrometer Nicolet iS5 equipped with iD5 ATR from Thermo Scientific. The spectral features of the silicon substrate were removed by using the absorption subtraction technique. The position of each of the bands was calculated from the mean of more than three spectra per sample (Table  1 ).
Acknowledgments: We thank  V. G. Z. Slagado  for her experimental work on the characterization of the sensors,  C. Boyaval  and  A. Vlandas  from  IEMN (Univ. Lille, CNRS ,  Centrale Lille ,  Yncréa ISEN ,  Univ. Polytechnique Hauts-de-France ,  UMR 8520 ,  Lille, France ) for the SEM images and Groupe TERA for their financial support at the beginning of the study. The  TEM facility in Lille (France)  is supported by the  Conseil Régional du Hauts-de-France  and the  European Regional Development Fund (ERDF).
Only one data source  (Miyara et al. , 2011)  of the binary R32 + R1234yf system at a R32 mole fraction of 0. 661 in the temperature range from (283 to 298) K and pressure range from (0. 1 to 1. 2) MPa is available. Here thermal conductivity measurements were carried out in the homogeneous liquid and vapour phases with a transient hot-wire technique in the temperature range from (264. 1 to 405. 6) K with pressures ranging between (0. 9 and 6. 1) MPa. The experimental data were compared to the extended corresponding states (ECS) model  (Chichester and Huber, 2008)  implemented in REFPROP 10 software package  (Lemmon et al. , 2018) , as well as the residual entropy scaling model incorporating a cubic-plus-association (RES-CPA) equation of state (EoS). The RES-CPA model was recently adapted for the viscosity  (Liu et al.