dataesr/scientific-paragraphs-categorization huggingface dataset:
Acknowledgements We are grateful to all our co-workers, past students and friends who have contributed to our scientific adventures. Special thanks to  Dr D. Woodruff  for valuable discussions. In addition, the authors thank the  Danish Ministry of Science, Innovation and Higher Education  for the EliteForsk travel stipend to K. S. P. , the  Conseil Regional d'Aquitaine , the  Universiteof Bordeaux , the  Danish research Councils , the  French Embassy in Denmark (IFD, French-Danish Research Collaboration Program) , the  CNRS  and the  ANR.
Acknowledgements This work was supported by the  Paul Sabatier University  ( AO1  programme), the  LAAS-CNRS technology platform (RENATECH) , and the  LPCNO laboratory. We acknowledge the  TECHNO Erasmus Mundus Programme  for its support through the post-doctoral grant of  Poonyasiri Boonpeng. Part of this work has been supported by the  NAIADE  project ( ANR-11-BS10-017 ). We would also like to thank the cooperation of  COST Action   MP0805  and  Stephane Calvez  for the fruitful discussions.
Several microstuctural studies  [6, 7]  indicated that the effect of the dose rate on the microstructure evolution can be compensated by increasing the irradiation temperature (roughly 40-50°C per decade of 6th International Conference on Nanomaterials by Severe Plastic Deformation dpa/s). Here the ion irradiations were performed at 450°C to limit dose rate effect in comparison to neutron irradiation at about 300°C (light water reactor operating temperature). Transmission electron microscopy (TEM) was performed on JEOL 2010F, to estimate the grain size of non irradiated samples. Atom probe tomography (APT) analysis was carried out in Cameca FlexTAP with Field evaporation pulses provided by femtosecond UV laser. A laser energy giving an equivalent pulse fraction of 20% of the standing voltage was used, with the samples maintained at 50K during the data acquisition.
0 to 11. 5 Ma. The basin infill comprises a number of sequences deposited on a continental or transitional crust that shallow upward  (Sotak et al. , 1993). The buried andesite to rhyolite stratovolcano in the southeastern basin  (Kovac ˇet al. , 1995)  was penetrated by the Cicarovce-1 well (Fig. 1 ). The volcanic sequences pass laterally into detrital sediments via numerous parallel to sub-parallel lava flows and pyroclastic layers. The burial and thermal history of the East Slovak Basin was simulated using the PetroMod ID software  (Poelchau et al. , 1997; Honty et al. , 2004). The calculations include heat transfer during burial, compaction and thermal maturation of organic matter (with the EasyRo % software) based on the kinetic equations of  Sweeney & Burnham (1990). To reconstruct the burial and thermal evolution of some of the sampled sequences, the model was calibrated with vitrinite reflectance data (Rr %) and present-day temperatures  (Kral et al.
For Ar analyses, the samples were preheated under vacuum at 80ºC for at least 12 h to reduce the amount of atmospheric Ar adsorbed on the mineral surfaces during sample preparation, separation and handling. The results were calibrated by repetitive analysis of the GL-O standard that averaged 24. 73Ô0. 30610 À6 cm 3 /g STP (2s) of radiogenic 40 Ar during the course of the study. Also measured periodically, the 40 Ar/ 36 Ar ratio of atmospheric Ar averaged 287. 2 during the same period. The reference values for these two standards are at 24. 85Ô0. 24610 À6 cm 3 /g for the amount of radiogenic 40 Ar in the standard  (Odin et al. , 1982) , and 295. 5 for the atmospheric 40 Ar/ 36 Ar ratio  (Nier, 1950). Internally consistent and close to the theoretical values, the measured calibration data were considered not to require discrimination corrections to the individual determinations.
The K-Ar ages The K-Ar ages are variably scattered as expected for illite-rich crystals precipitated during burialdriven diagenesis, either decreasing or increasing with increasing particle size. They were split into two groups based on an arbitrary upper cut-off limit of 0. 2 mm for the smaller nanometric particles. The larger micrometric aggregates were considered to consist of either nanometric particles with ages in the range of the individual nanometric particles, or naturally larger and older particles resulting from FIG. 5. Expandability of the illite-smectite mixed-layers (%S) vs. burial depth of the studied samples. Regional illitization in bentonite beds on-going illitization (Table  2 ). The K-Ar results of already published studies on the same I-S from similar bentonites of the same basin were also used to enlarge the database (Table  3 ).
ACKNOWLEDGMENTS We are very indebted to  Ray Ferrell Jr. ,  Louisiana State University , for his thorough review, as well as  Harry Shaw ,  Imperial College , for his help during the review round and for editing some of the oral presentations of the 2011 Cambridge Conference on Diagenesis. We would also like to thank  Raymond Wendling  of the  Centre de Geochimie de la Surface (CNRS/ULP ) for technical assistance with the K-Ar measurements, as well as Chris Taylor of SUERC for technical assistance with the stable isotope measurements.
It has to be mentioned that CRP has already been used in the context of recombination process but for modeling the Langmuir-Hinshelwood mechanism (LH),  76  which can be seen as the reverse mechanism of dissociative adsorption. In consequence CRP models determined for dissociative adsorption can be used straightforwardly without any additional data. As detailed later in the text, the simulation of ER mechanism is more demanding assuming that more configuration space data are required (atomic configurations corresponding to ER entrance channel has to be added in the CRP interpolation scheme). The most common PES determination methods used in gas-surface dynamics studies have been recently reviewed by Gamallo et al. (see Ref. 53 and references therein). Through the comparison of these PESs obtained with two types of parametrization methods (fitting procedure vs numerical interpolation scheme), and of the corresponding QCT results, we analyze the influence of the PES topology on the total cross sections and the final-state population distribution of H 2 molecules formed through ER reactions on W(110).
ACKNOWLEDGMENTS The authors acknowledge ECOS-sud program for funding and  Mesocentre de Calcul Intensif Aquitain (MCIA)  for computer resources. A. E. M. and H. F. B. also acknowledge financial support from  CONICET  (project  PIP   0667 ),  ANPCyT  (project  PICT  Bicentenario No. 1962 ), and  UNR  (project  PID   ING404 ).
It is invariably found that all physiological fluids are supersaturated with respect to hydroxyapatite (c. f. Table  1 ). Particular biofluids such as urine are sometimes supersaturated with respect to other salts and may form urinary stones. A widely used model of the ion equilibria in urine is implemented in the computer program EQUIL93 and its predecessors  (Brown et al. , 1994). It helped to clarify the state of supersaturation of urine with respect to uric acid, calcium oxalates and calcium phosphates. The computer program JESS (Joint Expert Speciation System)  (May and Murray, 1991a,b)  has also been applied to urine  (Rodgers et al. , 2006; Tiselius et al. , 2009)  and blood serum  (May et al. , 1977). It uses a larger number of chemical equilibria than other speciation programs and produces better correspondence than EQUIL93 between the predicted saturation and measured solubility of calcium oxalates in urine  (Pak et al.
Their calculations have been implemented in the computer program SEQUIL  (Ashby et al. , 1999). According to these authors, the crucial difference between a normal urine and crystalluria is only the size of the crystals. Kavanagh  (Kavanagh, 2001)  has criticised this equilibrium model principally because the supposed dispersed crystals, which would need to be abundant, have never been detected in the required quantity  (Politi et al. , 1989; Sheinfeld et al. , 1978). According to Kavanagh  (Kavanagh, 2001) , the evidence cited by Ashby and Györy in favour of their equilibrium model is not decisive because it is also capable of interpretation by the usual model of a supersaturated solution. The reason why biofluids do not immediately precipitate calcium phosphate is commonly thought to be because of inhibitors of precipitation such as Mg 2+ , citrate, pyrophosphate and, most powerfully, certain secreted phosphoproteins  (Bisaz et al.
Neutron scattering Neutron scattering measurements were made at 24 °C on the small-angle neutron diffractometer D33 (  (Dewhurst, 2008 (Dewhurst, , 2012) )  at the Institut Laue-Langevin, Grenoble. Prior to each measurement, samples containing 30 mg OPNmix ml À1 were filtered through a 0. 2 lm Sartorius syringe filter into Hellma quartz cells of 1 mm optical path length. Scattering curves were recorded using a fixed incident neutron wavelength of 0. 6 nm and wavelength spread of 10%. A Guinier plot was made of the small-angle neutron scattering in the scattering wave vector (q) range 0. 0408-0. 1281 nm À1 (q ¼ 4p sinðhÞ=k where k is the neutron wavelength and 2h is the scattering angle). Data satisfying the condition qR g 6 1were fitted to a straight line to recover the value of the radius of gyration, R g.
Dynamic light scattering Dynamic light scattering measurements were made using a Dynapro 801 TC instrument (Protein Solutions Inc. , Lakewood, NJ, USA) at 25 °C. Artificial urine samples containing 0. 2 mg OPNmix ml À1 were filtered through a Whatman Anotop 10 filter with a pore size of 0. 2 lm. Correlation functions were inverted to give an intensity weighted distribution of hydrodynamic radii using the singular value decomposition method of Laplace transformation, implemented in the DynaLS software (Alango Technologies Ltd. , Tirat Carmel, Israel).
Evidence of calcium phosphate sequestration in milk, blood serum and stimulated saliva These natural biofluids were examined to see if they exhibited an invariant ion activity product and if so, whether it was equal to a known K S (S = 1). The widest possible range of compositional variation is desirable to test whether the calculated ion activity products are, indeed, invariant. To achieve this, individual bovine milk samples from healthy animals in early, middle and late lactation and individual cows with mastitis were examined. Published blood serum compositional data from healthy individuals  (Walser, 1961)  and from individuals with an abnormal electrolyte balance due to various clinical conditions  (Walser, 1962)  were analysed. Published compositional data on the composition of individual samples of human stimulated saliva were also analysed  (Grøn, 1973b).
Acknowledgments Neutron beam time and financial support was provided by the ILL. SCMT, TN and SL are grateful for further funding from  Keele University  and from the  Swedish Research Council via Lund University. Dr Giuseppe Zaccai ,  Dr Michael Haertlein  and  Dr. Isabelle Grillo  (all ILL) are thanked for useful discussions, and the last for help with the first neutron scattering data collection of a biological sample on the ILL instrument D33. Dr. Saeed R. Khan  and  Patricia A. Glenton  ( University of Florida ) are thanked for providing a copy of the program EQUIL and help in its use. Dr. Akos Z. Györy  ( University of Sydney ) kindly provided a copy of the program SEQUIL. Dr. Peter M. May  ( Murdoch University, Perth ) is thanked for discussions on the use of the  JESS program. Dr Tove Gulbrandsen Devold  ( University of Oslo ) is thanked for discussions on the nature of the globular protein structures in saliva.
A SetaramSetsys evolution 1750 Thermal Gravimetric Analyser coupled with a Pfeiffer GSD 301C Vacuum OmniStar mass spectrometer (TGA-MS) was used for the detection of the detached functions from the SWNT surface. About 5 mg of raw or functionalized sample were placed in an alumina crucible in the TGA chamber, and the temperature was increased from room temperature up to 1000 °C under a helium Alphagaz 2 flux of 20 mL/min at a rate of 3 °C/min. Derivative data (dTG) were obtained by deriving the weight loss with respect to time. The parameters we used for the mass spectrometer ensure that most of the species undergo single ionization, that is, z = 1 for the detected m/z. Thus, m/z and mass will be interchangeably employed in the text.
We thank SIRIUS team:  B. Boizot ,  V. Metayer , and  J. Losco  for help with the electron irradiation. We also thank  C. van der Beek ,  A. Chubukov ,  R. Fernandes ,  H. Kontani ,  D. Maslov ,  I. Mazin ,  F. Rullier-Albenque ,  T. Shibauchi , and  T. Tamegai  for useful discussions. The work in Ames was supported by the  U. S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. Ames Laboratory  is operated for the U. S. DOE by  Iowa State University  under contract  DE-AC02-07CH11358. Work at  U. Florida  was partially supported by by  DOE   DE-FG02-05ER46236. The work at the Ecole Polytechnique was supported by  EMIR network , proposal  11-11-0121. R. P. acknowledges the St. Gobain Chair position at the Ecole Polytechnique. VM acknowledges support from the  Center for Emergent Superconductivity , an  Energy Frontier Research Center  funded by the  US DOE, Office of Science , under Award No.
Crystal structure determination and refinement Single crystal X-ray diffraction data for 2-3 were collected at 293(2) K on a Bruker APEX II diffractometer using graphitemonochromated Mo-K α radiation while data for 1 and 4 were collected and treated on a Gemini Oxford Diffractometer at 150 K and the related analysis software. 58 Data reduction for 2-3 were performed with the SMART and SAINT software. 59 he structures were solved by direct methods using the SHELXS-97 program,  60  and refined on 2 s by full-matrix leastsquares with the SHELXL-97 program included in the WINGX software package. 60, 61 Absorption correction was applied using SADABS. 62 For complexes 1 and 4, an absorption correction based on the crystal faces was applied to the datasets (analytical). 63 Structures of 1 and 4 were solved by direct methods combined with Fourier difference syntheses and refined against F using reflections with [I/σ(I) > 3] using the CRYSTALS program.
Acknowledgements  L. Khrouz  is greatly acknowledged for recording and analysing the EPR spectra. J. C. thanks the  French "Ministère de l'enseignement, de la recherche et de la technologie" (MERT)  for a PhD fellowship, and the  C-MIRA program of Rhône-Alpes region in France  for financial support to the collaboration between the  Universitat de València (Spain)  and the  Ecole Normale Supérieure de Lyon (France). The Spanish work was supported by the  MICINN (Spain)  (Project  CTQ2010-15364 ) and the  Generalitat Valenciana (Spain)  (Projects  PROMETEO/ 2009/108 , and  ISIC/2012/002 ). A part of this work was supported by the  Fundo Europeu de Desenvolvimento Regional-QREN-Compete  (Project  PTDC/FIS/102284/2008 ) and the  Fun-dação para a Ciência e Tecnologia  ( Project PEst-C/FIS/UI0036/ 2011 ).
Acknowledgments The authors wish to thank  Sylvain Duperrier ,  Hussein Termoss ,  Mickhael Bechelany ,  Wenli Zhong ,  Junping Li ,  Zhengfang Xie ,  Siqing Wang  and  Vincent Salles  for the experimental assistance, and they gratefully acknowledge the financial support of the  European Community  who supported this work through the  Marie Curie Research Training Network PolyCerNet  (Contract  MRTN-CT-2005-019601 ) and the  Marie-Curie Research Training Network FUNEA  ( PITN-2010-264873 ). The authors are also indebted to Bé rangè re Toury,  David Cornu ,  Arnaud Brioude ,  Rodica Chiriac  ( University of Lyon, France ) for their work dedicated to boron nitride fibers.
X-Ray crystal structure determination A single crystal of the title compound, [Ni(C12H8N2)3]2[PVW11O40]. 4H2O, was glued to fiber glass for data collection at room temperature on a Nonius KappaCCD diffractometer with graphite-monochromated MoKα (λ = 071073 Å) radiation at room temperature The structure was solved by Shelxs97  [26]  in the Wingx package  [27]  and refined by fullmatrix least-squares techniques on F 2 with the help of the Shelxl97  [27]  crystallographic software package All the nonhydrogen atoms were refined anisotropically Hydrogen atoms of organic ligands were located in the calculated positions and refined in a riding mode where the hydrogen atoms of water molecule were located by finding difference Fourier maps. A summary of the crystallographic data and structural determination for 1 is listed in Table  1.
The fields of application are numerous and we present succinctly its using in the field of tribology. The two analysis methods developed by CEA LITEN and based on image processing and vision are then detailed. The first is software, named Microfixe®, which addresses the analysis of images taken at microscopic scale with optical microscope or scanning electron microscope. The second method, called Macrofixe®, analyses visual rendering of particle deposit (iridescence) by processing a sequence of camera images taken with various lighting conditions.
Results Microfixe® software allows an accurate analysis of the quality of an HCP particles monolayer. Figure  7  shows two cases. The conditions of the deposition process are different in each case. In this example, two images taken with an optical microscope are used. The Delaunay triangulation of these two images is coloured in order to provide an enhancement of the deposit structure, assisting the monitoring of the process. Assuming that the maximization of grain size is the main criterion for the developed process, the calculation results clearly show that process n°2 overwhelms process n°1 with only three grains and two main orientations. The surface ratio between the ordered area, and the total area analyzed is also a thorough quality index, as shown by the table summarizing the results of Microfixe® software analysis.
Related literature For the synthesis, see:  Gismelseed et al. (1990). For related structures, see:  Gismelseed et al. (1990) ;  Scheidt et al. (1979) ;  Scheidt & Reed (1981) ;  Scheidt & Finnegan (1989) ;  Dhifet et al. (2009) ;  Xu et al. (2011) ;  Nasri et al. (1990) ;  Cheng et al. (1994). For a description of the Cambridge Structural Database, see:  Allen (2002).
2. 2 High-resolution X-ray powder diffraction X-ray powder diffraction was performed on a transmission mode diffractometer using Debye-Scherrer geometry equipped with a cylindrical position-sensitive detector (CPS120) from INEL (France) containing 4096 channels (0. 029° 2θ angular step)  13  with monochromatic Cu-Kα1 (λ = 1. 54061 Å) radiation. For the measurements as a function of temperature, a liquid nitrogen 700 series Cryostream Cooler from Oxford Cryosystems (United Kingdom) was used. Lightly ground specimens were introduced in a Lindemann capillary (0. 7 mm diameter) rotating perpendicularly to the X-ray beam during the experiments to improve the average over the crystallite orientations. Room temperature data were collected for at least 12 hours per polymorph. For the temperature dependent measurements in the range from 100 K up to the respective melting points of phases I and II, the sample temperature was equilibrated for about 15 min followed by an acquisition time of ca.
1 hour at each temperature. The heating rate in between data collection was 1. 33 K min -1. For phase II, a specimen of phase I mixed with Lindemann glass was molten in a Lindemann capillary of 1. 0 mm then cooled down to 293 K and left to recrystallize overnight after which the X-ray data were collected as described above. Samples prepared outside the capillary contained consistently some phase I.
Structure solution of forms I and II from powder diffraction For the structure solutions, the program DASH  14  and TOPAS-Academic  15  were employed and the powder pattern was truncated to 52. 6° in 2θ (Cu Kα1), corresponding to a real-space resolution of 1. 75 Å. The background was subtracted with a Bayesian high-pass filter. 16 Peak positions for indexing were obtained by fitting with an asymmetry-corrected pseudo-Voigt function. 17, 18 3. 1 Form I Twenty-one peaks were indexed with the indexing program DICVOL04. [19] [20] [21]  A monoclinic unit cell was obtained with figures of merit M(21) = 15. 7 and F(21) = 24. 5 (0. 0138, 62). Pawley refinement was used to extract integrated intensities and their correlations, from which the space group was determined using Bayesian statistical analysis.
Isobaric thermal expansion tensor The anisotropy of the intermolecular interactions can be investigated with the isobaric thermal expansion tensor, which is a measure of how the interactions change with temperature. 29 A small value for a tensor eigenvalue is commonly referred to as a "hard" direction and a large value as a "soft" direction. 30 The tensor was calculated by PASCAL software  31  and was drawn by Wintensor. 32.
An example of experimental pattern is shown in Fig. 1(a). About twenty conics are clearly visible on this pattern. Some of them are strongly curved, and even complete ellipses are observed. Digitally recorded patterns are directly analyzed using a dedicated software package KSLStrain  [8]. The input data are the microscope settings (the sample tilt angle (40°), the detector pixel size (36µm), approximate location of the pattern center (0,0) and approximate sample-to-detector distance (32,5mm)), the material properties (the X-ray wavelength (0. 15406nm) and the crystal structure (see next section)) and the locations of Kossel lines on the pattern. Precise determination of the locations of Kossel lines is needed for the strain analysis. It is carried out by manual positioning of line markers (with the resolution of one tenth of the pixel size) using an intensity profile in the direction perpendicular to the Kossel line.
Acknowledgements We thank the  EPSRC  for grant  EP/C510488/1  and for a studentship, the  EPSRC National Crystallography Service  for datasets, and the  EPSRC Mass Spectrometry Service  for measurements. The work has benefited from support from the  ESF COST  action  D35. This work was supported in France by the  National Agency for Research (ANR , Project  09-BLAN-0045-01 ), the  CNRS , the  University of Angers  and the  Ministry of Education and Research  (grant to C. M. ).
After reaching a conversion near 100%, the temperature was not increased more. Four measurements were performed at each temperature; the values given in the results correspond to the average of these four measurements. The error associated with the data is at maximum of 5%. It was checked on some catalysts that the deactivation occurring during the reaction is negligible. For that purpose, after having reached the highest reaction temperature and then the maximum of conversion, the temperature was decreased by steps of 25 • C to the lowest temperature. The MCH conversion as well as the products distribution obtained was considered as similar. The absence of intra and extragranular diffusion limitations in these experimental conditions was checked by varying independently the particle size (in the 0.
The solidification of the singular CdZnTe in axisymetric Vertical Bridgman (VB) cavity is investigated in the current study. The numerical approach is developed by using COMSOL Multiphysics software, which is based on finite elements method (FEM) with Arbitrary Lagrangian-Euleurian (ALE) formulation allowing treating the moving interface. Numerical aspects of different parameters that affect the solidification interface and present an important factor during the crystal growth's process are presented and analyzed. Especial attention will be paid to investigate the thermophysical properties such as thermal diffusivity, heat capacity. Thermal conductivity and the effect of thermal condition specially the effect of cold temperature T c which affects significantly the concavity and the convexity of the interface for specific ranges in the solidification of CdZnTe phenomena, but it is of great importance the crystal growth experts are not it given importance.