dataesr/scientific-paragraphs-categorization huggingface dataset:
Alternative Energy Implementation in Ludovic ® Software To the best of the authors' knowledge, application of AE source within the Ludovic simulator has not been reported in the literature. The AE source can be implemented as a source of heat or thermal impact on the reaction mechanism. Due to its unique application, the effect of the AE source on reaction is different to those that occur during conventional heating (Heat Furnace). The AE source device was attached to the barrel (Grey Zone) in Ludovic ® Figure  3. The two specific requirements are 1. Hollow cylinder zone (Non-metal screw, kneading, etc. ) To determine the extent of the temperature effect, Ludovic ® provides the temperature at each C-chamber zone. This temperature is the result of mechanical, conduction and alternative energy applied within the extruder.
Alternative Energy Implementation in Ludovic ® Software To the best of the authors' knowledge, application of AE source within the Ludovic simulator has not been reported in the literature. The AE source can be implemented as a source of heat or thermal impact on the reaction mechanism. Due to its unique application, the effect of the AE source on reaction is different to those that occur during conventional heating (Heat Furnace). The AE source device was attached to the barrel (Grey Zone) in Ludovic ® Figure  3. The two specific requirements are 1. Hollow cylinder zone (Non-metal screw, kneading, etc. ).
‚ accelerates the polymerization of the lactide ‚ enables polymerization at the low rotation speed observed during trial ‚ (the heating effect which is a side-effect of the sonication treatments (Ultrasounds)) seems to influence the polymerization positively From this set of experiments in Table  2 , the most efficient set of conditions for the experiment is 205 ˝C, 600 rpm and using Ultrasound (AE). The results shown in Table  2  show a positive impact of the AE source on the reaction mechanism and process output. At a high reaction time and temperature, in the presence of the AE source, the values of M n and M w are high. At a higher temperature, a similar effect is also reported in Table  3 , with data calculated through mathematical simulation. In order to perform the simulation considering the reactive extruder condition, the simulation data obtained by the batch process will be used as an input for Ludovic ® software which calculates the final result of the reactive extrusion process and will then be compared with the experimental result to facilitate reaction parameter details for the production of PLA at commercial levels.
To determine why the values (RT values) differ, even though the reaction conditions were the same, further consideration was given to the reaction mechanism, and the measurement process was repeated. During reactive extrusion, in the first few seconds, the mixture (catalyst, monomer, initiator, etc. ) has low viscosity, with flows through the barrel not sheared or extruded. At this stage, only the effect of temperature influences the mixture and the progress of the reaction. Thus, at this point (in the barrel), the reaction progresses like a batch process until the viscosity increases. This is due to the continuous conversion of the monomer into a higher viscosity polymer. After this point, the mixture undergoes further reactions along with shearing forces and extrusion. This behavior (reaction starting in the barrel and not at the feeding stage) was observed during the reactive extrusion experimental trials and, hence, was implemented as an assumption in Ludovic software.
This is due to the continuous conversion of the monomer into a higher viscosity polymer. After this point, the mixture undergoes further reactions along with shearing forces and extrusion. This behavior (reaction starting in the barrel and not at the feeding stage) was observed during the reactive extrusion experimental trials and, hence, was implemented as an assumption in Ludovic software. Based on this assumption, the barrel length available for extrusion simulation was adjusted to half of the barrel length. This assumption leads to simulation outputs that are comparable to the experimental outputs (Figures  9  and 10 ). With regards to the throughput which varied in the range 1-3. 5 kg/h, Ludovic ® provides results and trends that are similar to the ones from the experiments (Figure  9 ).
Experimental data and simulated results show a similar trend of decrease in RTD while the throughput increases. For the barrel temperature sensitivity (varied in the range 180-220 °C), Ludovic ® simulation demonstrates a lower effect in comparison to the experimental one. It has to be stressed that the impact of the viscosity of the mixture was taken into consideration at three stages of the extruder barrel: first, at the beginning with the higher amount of lactide, then in the middle with a lower amount of lactide monomer, and at the very end with polymerized lactide and the remaining lactide in the reaction. Theoretically, Ludovic ® software can calculate the MW within reactive extrusion and then activate the coupling mode in order to link the MW to the viscosity. Implementation of this co-relation will be the subject of a future study.
This behavior (reaction starting in the barrel and not at the feeding stage) was observed during the reactive extrusion experimental trials and, hence, was implemented as an assumption in Ludovic software. Based on this assumption, the barrel length available for extrusion simulation was adjusted to half of the barrel length. This assumption leads to simulation outputs that are comparable to the experimental outputs (Figures  9  and 10 ). With regards to the throughput which varied in the range 1-3. 5 kg/h, Ludovic ® provides results and trends that are similar to the ones from the experiments (Figure  9 ). Experimental data and simulated results show a similar trend of decrease in RTD while the throughput increases. For the barrel temperature sensitivity (varied in the range 180-220 °C), Ludovic ® simulation demonstrates a lower effect in comparison to the experimental one.
It has to be stressed that the impact of the viscosity of the mixture was taken into consideration at three stages of the extruder barrel: first, at the beginning with the higher amount of lactide, then in the middle with a lower amount of lactide monomer, and at the very end with polymerized lactide and the remaining lactide in the reaction. Theoretically, Ludovic ® software can calculate the MW within reactive extrusion and then activate the coupling mode in order to link the MW to the viscosity. Implementation of this co-relation will be the subject of a future study. (b) Average Molecular weight comparison at various temperatures With regards to the throughput which varied in the range 1-3. 5 kg/h, Ludovic ® provides results and trends that are similar to the ones from the experiments (Figure  9 ).
Experimental data and simulated results show a similar trend of decrease in RTD while the throughput increases. For the barrel temperature sensitivity (varied in the range 180-220 ˝C), Ludovic ® simulation demonstrates a lower effect in comparison to the experimental one. It has to be stressed that the impact of the viscosity of the mixture was taken into consideration at three stages of the extruder barrel: first, at the beginning with the higher amount of lactide, then in the middle with a lower amount of lactide monomer, and at the very end with polymerized lactide and the remaining lactide in the reaction. Theoretically, Ludovic ® software can calculate the MW within reactive extrusion and then activate the coupling mode in order to link the MW to the viscosity. Implementation of this co-relation will be the subject of a future study.
Conclusions In this work, reactive extrusion experiments with ultrasound as an AE were investigated at ICT (Germany). Reactive extrusion was carried out with and without the application of ultrasound at different temperatures, and it was found that the use of ultrasound increases the average number molecular weight (M n q of the product in all cases, with an increase of 46%, 96% and 119. 7% for 190, 200 and 205 ˝C, respectively. This demonstrates that the application of an AE source aids the polymerization of lactide and can be used to design a lower energy consuming (and more eco-friendly) process. Also, a simulation model that allows the optimization of reactive extrusion was developed by implementing the mathematical model for ROP of lactide in Ludovic ® software. This step is critical from an industrial perspective as it will help in the up-scaling of production of PLA and future commercialization.
Ludovic ® software provides a great deal of information regarding mixing of material and the residence time distribution of the mixture in the extruder chambers. Up to this point in time, according to the literature, it has not been possible to account for reactions inside the extruder barrel. In this work, isothermal curves of conversion (X) and number average molecular weight (M n ) variation with time (t) were implemented in Ludovic ® software. The isothermal curves were obtained by applying the mathematical model developed and validated in a previous work by Dubey et al. [29]. Upgraded Ludovic ® software was then used to simulate the reactive extrusion of PLA assisted by the AE source. This was performed by SCC, and the filling ratio profile and residence time of mixture material within the extruder were calculated.
The same data is shown as that presented in Fig. 6 (a) in the main text. The shear rate was calculated numerically from the strain measured by the rheometer to increase the precision. The red lines correspond to the best power-law fits of the data that leads to γa(t) = At α with A = (2. 3 ± 0. 1) 10 -3 s -α-1 and α = -0. 90 ± 0. 02 and the σa(t) = Bt β with B = 1. 26 ± 0. 01 mS. s -β /cm and β = 0. 035 ± 0. 002. We note that the power law fit of the conductivity is hardly distinguishable from a logarithmic fit σa(t) = C ln(t) + D for the data under study with C = 0. 0560 ± 0. 0005 mS/cm and D = 1. 23 ± 0. 01 mS/cm. In a parallel plate geometry, the shear rate γ is not homogeneous across the gap, but depends on the radial position r as γ(r) = rΩ rot /H, where Ω rot is the angular velocity of the upper plate, and H is the sample gap.
ACKNOWLEDGMENTS The authors thank  X. -W. Chen ,  Y. -M. Chiang ,  E. Del Gado ,  F. Fan  and  S. Manneville  for insightful discussions, and TA instruments for technical advice. The authors acknowledge support from the  Joint Center for Energy Storage Research (JCESR) , an  Energy Innovation Hub  funded by the  U. S. Department of Energy  and the  Basic Energy Science (BES) program  of the  Office of Science (SC). Finally, the authors gratefully acknowledge support from the  MIT-France  seed fund and the  CNRS  through a  PICS-USA  scheme (# 36939 ).
Statistical Analysis A statistical analysis was carried out with Systat 9. 0 software (Systat Software Inc. ). The experimental unit differed according to the measured parameter: each bird for chick quality score and BW; each pen for FCR and mortality; and each tray of 150 eggs for hatching parameters. A one-way ANOVA with the disinfection process as a fixed factor and a Tukey post-hoc test were used to compare the following parameters: differences in mean bacterial contamination, hatching results, body weight at hatching, mortality, and FCR. Considering the pen as a nested factor in the experimental group, a oneway ANOVA and a Tukey post-hoc test were used to compare the body weight at d 11, 21, and 28 of the experimental groups. The differences were considered to be significant at P < 0.
For HP6, hydrogen peroxide concentrations were consistently above the STLV, indicating potential health problems related to this product under these study conditions. On the contrary, for DC and HP30, the concentrations recorded were consistently below the STLV, whatever the sampling time or experiment. To our knowledge, there are no published data evaluating worker exposure in relation to any of the tested products. It is therefore difficult, if not impossible, to compare these results to other reports. There was no significant difference between the mean total bacterial count in groups EOW and HP6 compared to the untreated control group. The mean reduction in total bacterial count was less than 1 log10 for these products (0. 5 log10 reduction in both groups). Numerous studies have demonstrated a significant effect of hydrogen peroxide  (Musgrove et al.
, 1996; Fasenko et al. , 2009). However, to our knowledge, there are no published data about the effect of DC and HP30 on hatchability. In our study, hatchability was also expressed as a percentage of HOF eggs. HOF was significantly higher in group HP30 than in all other groups (DC and EOW) except for the group HP6. In addition, group DC presented the lowest hatchability and HOF values. This indicates that there is no clear correlation between the results for bacteriological counts (insufficient reduction of bacterial counts in groups HP6 and EOW) and those for hatching. Fasenko et al. , (2009)  demonstrated that spraying eggs with EOW significantly reduced eggshell microbial load in comparison to the untreated control group, but no difference was observed in hatchability. Body weight at hatching was significantly higher in group DC than in groups HP6 and HP30, but with no effect on the chick quality score.
Acknowledgments The authors are grateful to  CNPq and CAPES  for financial support received under the  COFECUB 2014 Program  to complete this collaborative project. Additionally, this work was also supported by the  Central Laboratory of Electron Microscopy (LCME)  (TEM analysis) and the multiuser facility LDRX (XRD patterns) at  UFSC. Further support was granted by the projects  CAROUCELL  ( ANR-13-BIME-0003-02 ) and  Labex ARCANE  ( ANR-11-LABX-0003-01 ). The authors would also like to thank the platforms " Surfaces Functionalization and Transduction" of the scientific structure "Nanobio" for providing facilities and "Microscopy " of the ICMG structure for SEM imaging.
Properties of finite thickness flamelets The properties of laminar flamelets are now studied in detail. Different levels of description can be retained to conduct the analysis. The limit of infinitely large values of the Zel'dovich number β provides a theoretical framework to get analytical results. For instance, in this limit, the progress variable evolution is given by cðx Ã Þ ¼ expðx Ã Þ; where the normalized coordinate x Ã ¼ x l f has been introduced. For the purpose of analyzing the influence of finite values of the Zel'dovich number, laminar flame calculations based on simplified chemistry and transport properties may be first considered. The numerical calculations are performed by using the Mathematica TM software, and the conservation equations are solved in a frame of reference attached to the flame so that only the steady-state solution is evaluated.
The corresponding set of experimental data is considered as a reference database to assess turbulent combustion closures and it has been used to this purpose in many other studies [see, for instance, the recent analyses conducted by  Sabelnikov and Lipatnikov (2011)  or  Dong et al. (2013) ]. A uniform axisymmetric flow of methane and air is provided by a 50-mm diameter nozzle. This jet of reactants is surrounded by a co-flow of air with an outer diameter of 100 mm. The turbulent flames are stabilized in the stagnating flow thanks to a refractive plate placed at a distance of 75 mm above the jet exit plane. The bulk flow velocity of the jet is held constant at 5. 0 m/s and the incoming turbulence is generated by a grid. The characteristic integral scale of turbulence l T can be estimated 2  to lie between one and two millimeters  (Dong et al.
Sensitivity of the computational results to the specification of the inlet flow integral length scale Figure  17  reports the profiles of the progress variable fluxes and mean axial component of the velocity respectively. These results have been obtained for three distinct values of the integral length scale imposed at the inlet boundary (jet nozzle exit). The corresponding values are l T ¼ 0:5 mm, l T ¼ 1 mm, and finally l T ¼ 2 mm. Unsurprisingly, the obtained results display an important sensitivity to the specification of l T , which further emphasizes the crucial need for well-documented experimental databases featuring also well-defined boundary conditions.
Theoretical methods and computational details We perform first-principles spin polarized DFT  [26, 27]  calculations, as implemented in the Vienna Ab-initio Simulation Package (VASP) package  [28] [29] [30]. VASP operates with a plane-wave basis set. In our calculations, the exchange correlation energy is obtained from the spin-polarized version of the Generalized Gradient Approximation (GGA)  [31] , with the Perdew-Wang (PW91) exchange-correlation functional. The PW91-GGA usually provides reasonable accuracy about structural information and binding energy  [32]. The electron-ion core interactions are represented by Projector Augmented Wave (PAW) pseudopotentials  [30]. A 400 eV cut-off energy is used for the expansion of the planewaves basis set. The Fe(1 1 1) surface is modeled by a periodic (2 Â 2) unit cell as shown in Fig.
THE REFERENCE CASE The present study is focused on the scavenging process. The complexity of combustion leaded to not include it in the model. The scavenging process is assumed to occur sufficiently long time after the beginning of the combustion; and the combustion is considered as total. To set up the initial pressure and temperature conditions in the cylinder, a Matlab ® program is used. A classical and simplified combustion law, the heat release Wiebe law, expressed by  Ghojel(1997) ,is coded in the program. Asall the cylindersare identical, only one cylinder has been taken intoaccountintheCFDapproach, the aim being toreduce the computational effort. The possible effects of the acoustic waves and the disturbances cylinder to cylinder will not be covered here.
Numerical model The numerical model is created using the commercial software Ansys ® Fluent ® 14. 5. 7 1 , based on the finite volume method. The numerical results are obtained by solving the governing and turbulence equations exposed in previous sections. The solving algorithm used is the velocity-pressure coupling one, well adapted to compressible and turbulent flows. The discretization scheme for both flows and flow gradients is 2 nd order upwind scheme. Radiative effects are not modeled because they mainly occur during the combustion and the soot production, phenomena not studied in this work. Convection and conduction are integrated in energy equation. At least, first order implicit discretization was used for the temporal treatment, with a constant time step.
- The mass of burnt gases leaving the cylinder through exhaust ports, m BG_exh. The mass of burnt and fresh gases going through the port is known at each recorded time step. The data are exported every 22 time steps (1 time step lasted 3. 10 -6 s) which is equivalent to 0. 99 CAD. The time step has been carefully chosen after trials. Beyond 3. 10 -6 s, the calculations are divergent  (Caginet al. , 2014) : the piston displacement is too important to have a stable convergence of the equations towards a solution. A lower time step would increase the duration of the simulation which is not suitable. The flow through the ports is considering constant between two data exports to reduce the data quantity and time needed to analyze it. A python program evaluates total masses entering and leaving the cylinder according to the time(in second) between two data recovery and the openness of the ports (linked to the piston position also calculated by the program).
They combine as trongly salt-likec haracter,w hich is important to form complex cations, witht he affinity of transitionm etals towards ammonia as al igand to form ammine coordination complexes. [16, 17]    describe here as ystematic study of the ammonia uptake and release behaviour of the nickel(II) halides, NiX 2 (X = Cl, Br, I). We used ac ombination of powder X-ray diffraction (PXD) and spectroscopy to confirmt he structures of each of the respectivehalide hexa-andd iammines. W ecombined thesedata with those from thermala nalysist od etermine the decomposition conditions and reaction pathways in each halide system from the fully ammoniatedc ompounds to the respective dihalides.
Ac orroborativeq uantitative assessment of the crystallite dimensions and size distribution could not be made using either diffraction data by the Scherrer equation or BET adsorption. The former applieso nly to monodisperse samples of isotropic particles, and the latter is practically challengingg iven the possible release of NH 3 gas under high vacuum. T he size distribution is undoubtedly relatedt ot he strong exothermic driving force of the reaction, and we hope to correlate the uptake reaction ki- netics with the dihalide and ammine particle sizes in future experiments. Energy-dispersiveX -ray (EDX) analysiso ft he ammines gave aN i/X elemental ratio of approximately 1:2a se xpected (for[ Ni(NH 3 ) 6 ]I 2 ,N i/I = 1:1. 9(1)) and confirmed the absence of any impurities. N itrogen was detectable by EDX methods but could not be quantitatively determined reliably.
Diffraction data were collected by using aB ruker D8 Advance powder diffractometer with CuK a1 radiation for the RT measurements. Data for phase identification were typically collected for 58 2 q 858 with a0. 058 step size and scan times of % 20 min. Diffraction data were compared to patterns calculated from ICSD reference structures using POWDERCELL 2. 4 and the CRYSCAL suite. [43, 44]   dditional data for the structure refinement of selected samples for X = Cl, Iw ere collected over longer scan times (see refinement details in the Supporting Information). In situ variable-temperature and ambient reactivity measurements were performed by using aP ANalytical X'Pert Pro with CuK a1 radiation in Bragg-Brentano geometry. T he RT refinement data for [Ni(NH 3 ) 6 ]Br 2 were obtained by using the same geometry and an air-sensitive sample holder with Mylar windows.
For variable-temperature experiments, an Anton Paar HK1200N high-temperature cell with Kapton windows was used to heat the samples to the necessary temperatures under ac onstant flow of Ar gas (BOC, 99. 998 %, % 20 mL min À1 ). The samples were heated at 5Kmin À1 to the respective target temperatures in steps of 20 K( 300-500 Kf or X = Cl, 300-480 Kf or X = Br and 300-4440 K for X = I) and then held at the various measurement temperatures while data were collected. The patterns were recorded in the 2 q range of 10-908 with as tep size of 0. 058 for 1. 25 h. The data for the Rietveld refinement of the diammines were obtained from scans measured from 2 q = 10-858 at 373 Kf or X = Cl, Br and 393 K for X = I. The ambient reactivity experiment was performed with af lat plate-mounted sample. Measurements from 2 q = 10-458 (step size of 0.
Acknowledgements The authors thank  Mr Peter Chung  and  Mr Mauro Davide Cappellutif  or assistance in collection of the SEM images and  Ms Tina Yu-Ting Su  for assistance with STAm easurements. D. H. G. thankst he EPSRC for funding under grant  EP/I022570/1 ,  Airbus Group Innovations  and the  University of Glasgowf  or an industrial studentship for J. B. and  Airbus Group Innovations,E PSRC  and the Materials KTN for aC ASE studentship for H. R. ( EP/I501401/1 ).
Acknowledgements This work has been supported by the  Cluster of Excellence ''The Hamburg Centre for Ultrafast Imaging'' (CUI)  funded by  DFG  ( EXC 1074 ). IS was supported by the  DFG  within the framework of the graduate school  1355  ''Physics with new advanced coherent radiation sources''. YF and KJ acknowledge funding by the  Cluster of Excellence RESOLV  ( EXC 1069 ) funded by  DFG. TB thanks the BMBF (Project  05K13PE2  within  FSP-302 ) and  MERCUR  ( AN-2014-0036 ) for financial support. MH was supported by the  Academy of Finland  (Contracts 1260204 and 1259599). We thank  A. Al-Zein ,  C. Henriquet , and  A. Poulain  for support during the experiments at  ESRF  and  M. Paulus  and  G. Gru  ¨bel for helpful discussions.