dataesr/scientific-paragraphs-categorization huggingface dataset:
respectively). After 1000 steps of energy minimization, 0. 25 ns of dynamics was performed to allow the solvent to relax around the solute. This was followed by a dynamics run of 0. 25 ns at constant volume and of 1 ns at a constant pressure of 1 atm. Note that the relaxed box sizes may somewhat differ from one system to the other (see Table  S1  of the Supporting Information). Furthermore, in some cases, some salt reorganization already occurred at this preparation stage. The evolution of the mixture was then followed for 500 ns of dynamics (NVT ensemble), sometimes extended up to 1000 ns. 2. 1. Analysis of Results. The trajectories were analyzed using our MDS software. 51 Snapshots were drawn with the VMD software. 52 The radial density functions (RDFs) were calculated, unless otherwise specified, between selected atoms, N butyl or C TFO of IL ions, M n+ or Cl -ions, and O H 2 O , H H 2 O atoms.
ACKNOWLEDGEMENTS We thank  C. Alba-Simionesco ,  Th. Bauer ,  U. Buchenau ,  A. Coniglio ,  G. Johari ,  K. Ngai ,  R. Richert ,  G. Tarjus , and  M. Tarzia  for interesting discussions. The work in Saclay has been supported by the  Labex   RTRA grant Aricover  and by the  Institut des Systèmes Complexes ISC-PIF. The work in Augsburg was supported by the  Deutsche Forschungsgemeinschaft via Research Unit   FOR1394.
We investigate the chemical segregation of complex O-bearing species (including the largest and most complex ones detected to date in space) towards Orion KL, the closest high-mass star-forming region. The molecular line images obtained using the ALMA science verification data reveal a clear segregation of chemically related species depending on their different functional groups. We map the emission of 13 CH 3 OH, HCOOCH 3 , CH 3 OCH 3 , CH 2 OCH 2 , CH 3 COOCH 3 , HCOOCH 2 CH 3 , CH 3 CH 2 OCH 3 , HCOOH, OHCH 2 CH 2 OH, CH 3 COOH, CH 3 CH 2 OH, CH 3 OCH 2 OH, OHCH 2 CHO, and CH 3 COCH 3 with ∼1. 5 angular resolution and provide molecular abundances of these species toward different gas components of this region. We disentangle the emission of these species in the different Orion components by carefully selecting lines free of blending and opacity effects.
2011; Goicoechea et al. 2015) ; here the low-velocity flow is characterised by lines with ∆v 20 km s -1 and v LSR 5 -6 km s -1  (Bell et al. 2014) , whereas the high-velocity flow presents lines with ∆v as wide as 150 km s -1 and v LSR 10 km s -1. In the recent years, data from the last generation of telescopes have added further complexity to this region. Neill et al. (2013)  and  Crockett et al. (2014)  noted that a component between hot core and compact ridge, called the hot core south (∆v 5 -10 km s -1 and v LSR 6. 5 -8 km s -1 ) was required to correctly model the Herschel-HIFI emission of several molecules. In these works, this component was also revealed by mapping the emission of HDO, 13 CH 3 OH, 13 CH 3 CN, and HCOOCH 3 using the ALMA Science Verification (SV) data. Moreover,  Peng et al.
Observations The ALMA Science Verification (SV) data 1  were taken in January 2012 towards the IRc2 region in Orion. The observations were carried out with 16 antennas of 12 m in the frequency range from 213. 715 GHz to 246. 627 GHz (Band 6). The primary beam was ∼ 27. Spectral resolution was 0. 488 MHz (∼ 0. 64 km s -1 in the observed frequency range). The observations were centred on α J2000 = 05 h 35 m 14. 35 s , δ J2000 = -05 • 22 35. 00. The CASA software 2  was used for initial processing, and then the visibilities were exported to the GILDAS package 3  for further analysis. The line maps were cleaned using the HOGBOM algorithm  (Högbom 1974). The synthesised beam ranged from 2. 00 × 1. 48 with a position angle (PA) of 176 • at 214. 0 GHz to 1. 75 × 1. 29 with a PA of 164 • at 246. 4 GHz.
Results Several O-bearing COMs have been identified towards different Orion components. In this work we study the most complex ones together with some related species: alcohols, 13 CH 3 OH, CH 3 CH 2 OH, OHCH 2 CH 2 OH, and CH 3 OCH 2 OH; ethers, CH 3 OCH 3 , CH 2 OCH 2 , and CH 3 CH 2 OCH 3 ; ketones, CH 3 COCH 3 ; aldehydes, OHCH 2 CHO (only tentatively detected); esters, HCOOCH 3 , HCOOCH 2 CH 3 , and CH 3 COOCH 3 ; and carboxylic acids, HCOOH and CH 3 COOH. We have detected methoxymethanol for the first time in Orion (for laboratory spectroscopy of methoxymethanol see  Motiyenko et al. 2018 ) and the second in interstellar medium  (McGuire et al. 2017). Owing to the high spatial resolution of the ALMA SV data that distinguishes between the contributions from the different cores of Orion, we constrained the spatial distributions of these species and their abundances.
Acknowledgements. We would like to thank the anonymous referee for a helpful report that led to improvements in the paper. The authors thank  R. Motiyenko ,  L. Margulès , and  J. -C. Guillemin  for their work on methoxymethanol, which was absolutely key to its detection in Orion KL. We thank the  ERC  for support under grant  ERC-2013-Syg-610256-NANOCOSMOS. We also thank the  Spanish MINECO  for funding support under grants  AYA2012-32032  and  FIS2014-52172-C2 , and the  CONSOLIDER-Ingenio  programme "ASTROMOL"  CSD 2009-00038.
In the near future, the new European EPJ Web of Conferences 188, 04001 (2018) https://doi. org/10. 1051/epjconf/201818804001 JDN 23 JOURNAL DE PHYSIQUE IV Spallation Source will be operating. Two reflectometers are planned: KESTIA, a vertical polarized reflectometer that should be opened to users in mid-2023 and FREIA, a high flux horizontal reflectometer very suited to soft matter that is forecast for 2025  [19]. All of these instruments are available free of charge to the whole scientific community. The beamtime is allocated by a committee of experts on the basis of experimental proposals that can generally be submitted twice a year. Please visit the websites of the facilities for all information on formalities. Fast access or paying beamtime for industrial applications for which data have to remain confidential are also possible.
CHNS was carried out on a PerkinElmer PE2400 CHNS elemental analyzer. X-ray photoelectron spectroscopy (XPS) analysis was performed with a Kratos AXIS Ultra DLD apparatus, equipped with a monochromated Al Kα radiation X-ray source, a charge neutralizer, and a hemispherical electron energy analyzer. During data acquisition, the chamber pressure was kept below 10 -9 mbar. The spectra were analyzed using the CasaXPS software pack and corrected for charging using C 1s binding energy (BE) as the reference at 284. 8 eV. Attenuated total reflectance-infrared (ATR-IR) spectra were recorded using a PIKE ATRMax II accessory in a Tensor II infrared spectrometer (Bruker). The ATR-IR in situ cell allowed exposure of a thin film of the IL to a flow of CO 2 , SO 2 , or a mixed gas feed (CO 2 + SO 2 ) and could be heated to perform the desorption step at 80 °C.
This work was carried out as part of the  EPSRC funded "4CU" programme grant , aimed at sustainable conversion of carbon dioxide into fuels, led by the  University of Sheffield  and carried out in collaboration with the  University of Manchester, Queen's University Belfast , and  University College London  ( EP/K001329/1 ). The authors also acknowledge funding from the  EPSRC  under Grant No. EP/N009533/1. Open access data can be found via the University of Manchester research portal. A. J. G. acknowledges funding from the  Department of Employment and Learning.
Acknowledgments: This short communication was supported through various sources. The  Scientific Center of Excellence for Reproductive and Regenerative Medicine  and the  EU  through the  European Regional Development Fund  No. KK01. 1. 01. 0008 , project " Reproduction and Regenerative medicine-Exploring New Platforms and potentials ",  Medical School University of Zagreb, Zagreb, Croatia , supported the work of A. F. For several co-authors their contributions to the manuscript were unfunded, being covered by their Institutions internal resources.
Atomic force microscopy (AFM) studies The morphology and the size of the dispersed phase in the polymer blends were investigated via AFM. Samples were sectioned in the cross section of the film with an ultramicrotome 2088 UltrotomeV (LKB, Sweden) at a cutting speed of 1 mm/s. A VEECO, MultiMode Nanoscope-model V (  2008 ) AFM (USA) working in Tapping mode, in air using silicon nitride tips was used in this study. Images were recorded using scan speeds on the order of 10 mm/s and the applied force was the minimum possible (~1 nN). The obtained images were processed by ImageJ software to determine the area, width and length of PHBV (or additivated PHBV) nodules within the PLA matrix. 5 images for each of two blends PLA/PHBV and PLA/PHBV/oLA 1 wt%, were analyzed, corresponding to a number of nodules higher than 100 (147 and 111 respectively).
Characterization Techniques NMR analyses were performed on a Bruker Ascend™ 400 spectrometer (Bruker, Wissembourg, France) operating at 400. 13 MHz and 100. 62 MHz for 1 H and 13 C NMR, respectively. Spectra were obtained by performing at least 64 scans for 1 H, 1024 scans for 13 C, 8 scans for COSY and 8 scans for HSQC analyses. 1D and 2D NMR spectra were exploited with SpinWork 4. 1 freeware software (Dr K. Marat, University of Manitoba, Winnipeg, Canada). All samples were prepared in deuterated chloroform with typically 8 mg for 1 H and 15 mg for 13 C and 2D NMR analyses. The determination of N-Boc cysteine hexyl ester content in the polymer was calculated according to Equation (2): N -Boc cysteine hexyl ester (%) = 100 x I Boc /9 (I Boc /9) + (I PCL + I PCL endchain )/2 (2) using the integration of the singlet at 1.
Typically, a 1:1 mixture of the sample solution in CH 2 Cl 2 was mixed with the matrix solution and 1 µL of the resulting mixture was deposited on the stainless steel plate. Mass spectra were acquired on a time-of-flight mass spectrometer (MALDI-ToF-ToF Autoflex II ToF-ToF, Bruker Daltonics, Bremen, Germany) equipped with a nitrogen laser (λ = 337 nm). An external multi-point calibration was carried out before each measurement using the singly charged peaks of a standard peptide mixture (0. 4 µM, in water acidified with 1% HCOOH). Scan accumulation and data processing were performed with FlexAnalysis 3. 0 software (Bruker Daltonics, Bremen, Germany). The thermal stability and degradation of the samples was investigated by a thermal gravimetric analyzer (TGA) coupled with a FTIR for evolved gas analysis.
TGA measurements were conducted under dry air (at a flow rate of 75 mL•min -1 ) using a Hi-Res TGA Q5000 apparatus from TA Instruments (New Castle, DE, USA). The samples (5-9 mg placed in a platinum pan) were heated up to 450 • C at 5 • C•min -1. FTIR spectra were recorded on a Nicolet 380 (Thermo Electron Corporation, Waltham, MA, USA) by performing 16 scans with 4 cm -1 resolution. DSC measurement were performed on a TA Q200 DSC (New Castle, DE, USA). in sealed aluminum pan, typically on about 1 mg of purified sample, in a heat-cool-heat cycle at 10 and 5 • C•min -1 for heating and cooling, respectively. Results were exploited using TA Universal Analysis software (New Castle, DE, USA). The crystallinity of the samples was determined using the neat PCL common value of 139. 5 J•g -1 for ∆H 0 m.
In this narrow range, α β(T T 0 ) rises roughly linearly with temperature. To characterize relaxation towards thermal equilibrium in our model, we study, for different values of α, the evolution of the space-averaged helix fraction φ h starting from the φ h = 0 (helix-free, very high-temperature) configuration. Data are obtained using a network of 480 nodes. Our α values are chosen so that the equilibrium helix fraction remains noticeably smaller than 1, since this is expected to be the case in experiments, as deduced by Ronsin et al. 1  on the basis of their data. Strikingly, the relaxation dynamics of both "homogeneous" and "disordered" networks, displayed in Fig. 1 , are nearly identical. This weak effect of disorder on the dynamics is very surprising a priori, given that we have investigated a case where contour length fluctuations are large (∆/N = 50%).
Acknowledgements This work was supported by funds from the  "Laboratoire d'Excellence, Labex CaPPA "Chemical & Physical Properties of the Atmosphere"  ( WP-2 ),  IRENI program ,  ECOS-MinCyT  ( N°A13E05 ) and the  CPER  research project  CLIMIBIO. The  CaPPA   project (Chemical and Physical Properties of the Atmosphere)  is funded by the  French National Research Agency (ANR)  through the  PIA (Programme d'Investissement d'Avenir)  under contract " ANR-11-LABX-0005-01 ".
The theory behind NMR spectroscopy and MRI velocimetry can be found elsewhere  [26, 27]. MRI velocimetry can be used to recover the velocity distribution in the gap of the concentric cylinder geometry. In a steady Couette flow, the shear stress (τ) on an inner rotating cylinder is related to the torque (T) via τ(R) = T 2πhR 2 , ( 1 ) where R is the radial distance from the axis, and h is the immersed heights of the cylinder. The torque on the inner cylinder is extracted from the global rheological measurement. Local shear rate. γ(R) is obtained from MRI velocimetry, as a function of measured local velocity (V):. γ(R) = V R - ∂V ∂R. ( 2 ) Combining the above data allows to access local rheology. Some typical velocity profiles recovered in the gap of the rotational rheometer are depicted in Figure  2.
Steady state measurements were conducted for the range of angular velocities increasing from 1 × 10 -3 to 100 rad/s. The rheometer was equipped with Rheology Advantage software that used Equation (  4 ) to calculate the shear rate from the angular velocity. γ = F. γ Ω, (4) where F. γ = (R ext 2 + R int 2 )/(R ext 2 -R int 2 ). suspensions were prepared using 1 × 10 -2 M KNO3 or NaCl aqueous salt solution made with demineralized water. After introducing the solids to a salt solution, 5 min agitation with magnetic stirrer was applied, followed by the pH adjustment. The sample was then agitated with a magnetic stirrer for additional 15 min, and the pH adjustment was repeated. The pH of suspensions with KNO3 was regulated using HNO3 or KOH, while pH of suspension with NaCl was regulated with HCl.
5) and SLS (Eq. 13) results. Since this procedure is not conventional, the Igor Pro based "IRENA" package  (Ilavsky 2006) , often employed in the literature, was not used in the present study. Instead, the fitting procedure has been coded in Scilab with the use of the Levenberg-Marquardt least-squares algorithm. Note that, because the volume fraction determination is dependent of the primary sphere diameter (see section above), an iteration procedure was used to converge (Fig. 7 ). FIG. 7  Representation of the iteration procedure used for the determination of the parameters. The unknown constant of proportionality  , related to the scattering measurement in Eq. 13, is determined in order that the inversion process yields  , = 222  at HAB = 2 mm, based on the hypothesis of continuity of the aggregate size once injected into the oxidizing flame (value reported in Table  1  for the size distribution measured by SMPS, expressed as the gyration diameter).
ACKNOWLEDGEMENTS The authors thank  Vincent Bertin ,  Pascal Damman ,  Frédéric Restagno ,  Barbara Wagner ,  Andreas Münch  and  Dirk Peschka  for interesting discussions. They acknowledge financial support from the  German Research Foundation (DFG)  under grant  BA3406/2  and  NSERC (Canada). T. S. acknowledges financial support from the  Global Station for Soft Matter , a project of  Global Institution for Collaborative Research and Education at Hokkaido University. O. B. acknowledges financial support from the  Joliot ESPCI Paris Chair  and the  Total-ESPCI Paris Chair. J. D. M. and M. A. were supported by  LabEX ENS-ICFP : No. ANR-10-LABX-0010/ANR-10-IDEX-0001-02 PSL.
Study of MW absorption rate of the reactional mixture We observed that during MW experiments, the MW absorption rate of the reaction mixture increases with time and can be correlated with the conversion of the epoxy groups. As a consequence, the input MW power needs to be adjusted during the entire experiment to prevent overheating. The MW absorption rate was calculated as: 𝑃 𝑎𝑏𝑠 % = 𝑃 𝑖𝑛𝑝𝑢𝑡 -𝑃 𝑟𝑒𝑓𝑙𝑒𝑐𝑡𝑒𝑑 𝑃 𝑖𝑛𝑝𝑢𝑡 × 100% Fig. 12  shows the linear correlation of experiments carried out under different conditions. that the MW absorption rate depends linearly on the conversion of the epoxy groups, and the following equation can be written: 𝑃 𝑎𝑏𝑠 % = 𝑎 • Y + b (1) where a and b are two constants and Y the conversion of the reaction. The linear correlation of experimental data gives: a = 45 ± 6 b = 59 ± 4 where b represents the initial MW absorption rate, and a + b the final absorption rate when the reaction is complete.
Prior to observation, the samples were coated with a Pd layer of ca. 2 nm by sputtering (LEICA EM ACE200). Transmission electron microscopy (TEM): membranes were embedded in epoxy resin, and ultrathin slices (about 50 nm thick) were cut with an ultramicrotome (Leica EM UC7) at room temperature. These slices were placed on TEM copper grids with carbon film, and analyzed by TEM in a Tecnai T20 (FEI Company), at a working voltage of 200 KV. TEM bright field images were acquired with a side-mounted Veleta CCD Camera. Atomic force microscopy (AFM): AFM measurements have been carried out by tapping mode using NSG30 ND-MDT tip (Multimode 8 system, Veeco/Bruker) with force constant around 22-100 N/m. Roughness average (Ra) and root mean square (RMS) values are both representations of surface roughness, although calculated differently from microscopic peaks and valleys on the surface using the following equations: Ra = 1 N n ∑ i=1 [yi] (2) RMS = 1 N n ∑ i=1 yi (3) The roughness profile contains N ordered, equally spaced points along the trace, and yi is the vertical distance, expressed in nm, from the mean line to the ith data point.
Permeation Properties of the SILMs Based on Protic Imidazolium Ionic Liquids To the best of our knowledge, the permeation properties of SILMs based on protic imidazolium ionic liquids have been scarcely investigated in the literature. In this work, the single gas permeances of N 2 , CH 4 were measured in order to evaluate the membrane permselectivity (PermSel CH 4 /N 2 ) for CH 4 /N 2 separation which is an important parameter for possible upgrading of natural gas. In parallel, solubility data of gases in ionic liquids are required for designing the separation processes and provide the basis for tuning the ionic liquids properties. The potential of ionic liquids for the separation of CH 4 /N 2 gas mixture can be evaluated by the ideal selectivity (Ideal Sel CH 4 /N 2 ) which is defined by the ratio of Henry's constant values (H N 2 /H CH 4 ).
As expected, the cationic moieties polymerization strongly impacts the membrane permeation properties. In fact, gas permeability values of RPBI-PIL membranes were three times lower than those measured for RPBI-MIL membranes (Table  4 ). Above all, when compared with the RPBI-IL counterparts, the CH4 permeance through RPBI-PIL resembles the same at the expense of a remarkable improvement of endurance properties. * Data from Reference  [9] : commercial PVDF 125 μm thick, 70% porosity, 0. 1 m pore diameter. In this study, the N2 permeability values tend to increase moderately within the tested temperature window; whereas CH4 is less temperature dependent (Figure  6 ), which is in a good agreement with the gas solubility data reported in Table  2. The measured permeability values of the prepared SILMs are in the range 49-178 Barrer for N 2 and 178-725 Barrer for CH 4.
Conclusion In this work, new density data for 2 binary mixtures (piperazine + methanol) and (piperazine + acetone) were measured from 293. 15 K to 328. 15 K. It was found that the density of both the mixtures increases with increase in temperature but decreases with increase in concentration. Similarly, V ϕ values rise with increase in concentration of piperazine in methanol but decreases in case of acetone. Also, the apparent molar volume (V ϕ ), limiting apparent molar volume (V 0 ϕ ), apparent molar expansibility (E 0 ϕ ), Hepler's constant, and isobaric thermal expansion coefficient (α P ) were calculated and reported in this work. e limiting apparent molar volume V 0 ϕ increases with temperature, which highlights the strong interactions of the solute with the solvent. e positive apparent molar expansibility (E 0 ϕ ) decreases with temperature, which indicates that the interactions increase with a rise in the temperature of the solution.
Acknowledgements This project received funding from the  Horizon 2020 research and innovation program  of the  European Union  under  Marie Sklodowska-Curie  grant agreement No. 675071  and the  CEA (program DRF Impulsion). We thank  David-Alexandre Buisson  and  Elodie Marcon  for excellent analytical support and  Dr. Catriona Wimberley  for kind proofreading.
STEADY PLANAR SHOCKS In this section we describe the first order differential equation that we solve to investigate the structure of two-fluid dust-gas shocks. We characterise the initial stationary states to outline the criteria for J-and C-type shocks to occur and discuss their structure. These shock solutions are ideal tests for benchmarking numerical codes that wish to simulate dusty gas. Our python code that returns the shock solutions described in this section is publicly available on the Python Package Index 1  and BitBucket 2. In the standard shock-tube problem  (Sod 1978 ) the simple setup breaks up into a shock wave, rarefaction wave and a contact discontinuity. In the two-fluid dust-gas version of this problem there is no known analytic solution, but  Saito et al. (2003)  find that a steady-state shock solution fits one of the components well.
The normalised gas velocity w can be expressed in terms of w d as a solution of the quadratic equation w 2 + D (w d -1) -1 -M -2 w + M -2 = 0 ( 12 ) where we have used the sonic Mach number M ≡ vs/cs, assuming that initially the gas and dust flow together at the shock velocity vs. The two roots of the quadratic represent supersonic and subsonic (with regards to cs) gas velocities. The fluid variables defining the shock structure are obtained by integrating the first order ordinary differential equation (ODE) defined by equation (  10 ). In this paper we use the open source python module scikits. odes 3. This module solves initial value problems for ODEs using variableorder, variable-step, multistep methods. 3 https://github. com/bmcage/odes.
CONCLUSION We have numerically solved the two-fluid dust-gas equations assuming a steady-state, planar structure. Two distinct shock solutions exist where the gas fluid drags the dust fluid along through a discontinuity (J-type) or smoothly (C-type) until both fluids settle onto post-shock values. These shocks are ideal tests for benchmarking the behaviour of numerical codes seeking to simulate dusty gas with different expressions for the drag or dust-to-gas mass density ratios. Our python code that returns shock solutions for user defined parameters is publicly available on the Python Package Index 4  and BitBucket 5. We used a J-type two-fluid dust-gas shock to study the accretion shock settling material onto a protoplanetary disc. We found that two-fluid effects are most likely to be important for larger grains (r d > 1 µm).