dataesr/scientific-paragraphs-categorization huggingface dataset:
Calculation of Electrostatic Interactions The fluid-fluid electrostatic interactions are treated, depending on the forcefield used, with Ewald summation or cutoff and addition of long-range corrections. The grid of solid-fluid electrostatic interactions may be computed by two classes of methods: -using point electrostatic charges on framework atoms, and computing the relevant interaction with a unit charge on each node with Ewald summation. Partial charges such as those proposed by Uytterhoven et al. [35] , Mortier et al. [36]  may be used. In zeolites, this method allows to treat Al and Si as T atoms with partial charges, which avoids to make explicit assumptions on the location of Al sites; -using a Vienna Ab initio Simulation Package (VASP) calculation to compute directly the electrostatic potential created by the framework atoms on each node of the grid  [37].
When simulating multi-component systems, defining the frequency of each Monte-Carlo move for each compound would be long if not helped by the software environment. For this reason, default frequencies are proposed by MedeA Ò -GIBBS to sample all relevant degrees of freedom. This analysis is also providing an educated guess of the minimum number of Monte-Carlo steps to provide meaningful averages. The reference state (fugacity f io = 1 Pa, at the same temperature) does not depend on the parameters of statistical bias such as the number of test positions to grow the chain by one atom  [40]. As a consequence, partial pressures may be used instead of fugacities in Grand Canonical simulations if the microporous solid is in thermodynamic equilibrium with an ideal vapor phase. This is generally the case for gases below 1 bar with a good approximation.
Crystal Structure Databases and Symmetry Space Groups Crystal structure databases (ICSD, NCD, Pearson, Pauling) are available in MedeA Ò through a search engine that accepts multiple criteria, providing an efficient way of searching among numerous different structure(s) which best fit a specific study or research area of interest, editing and manipulating the structure(s) at will and finally creating the solid that will be used as the simulation adsorbent.
Those phenomena should be accounted for, either explicitly or effectively, in order first to assess their significance and then take their effect under consideration, if there is a need to; -the anisotropy of stress on such systems in reservoir conditions is not considered in our simulations, nor is it in most of the experimental studies. Scarce experimental findings in literature do not help in building appropriate models or comparing with simulation results. Swellings of charcoal, kerogen and coal upon gas adsorption have been reported in the literature  [72]  but the difficulty of measuring swelling and adsorption simultaneously is prohibiting the existence of many public datasets on this topic. At the same time, this is an area where simulation could be used to shed some light in the driving forces for swelling and the mechanisms involved.
ACKNOWLEDGMENTS We are indebted to Total SA for support to part of the work presented here. Guillaume Galliero  and  Julien Collell  ( University of Pau ) are acknowledged for fruitful discussions. We thank  B. Krooss  ( RWTH Aachen ),  Benoit Coasne  for stimulating discussions and advice. GIBBS license from:  IFP Energies nouvelles and Laboratoire de Chimie-Physique, Universite´de Paris-Sud ,  CNRS.
In order to overcome such problems, we have developed a multiphysic approach based on the finite elements method which combines the resolution of the thermohydraulic equations with the kinetic laws describing the heterogeneous reactions at the scale of dense particles. This is the aim of the multi-physic software CIN4. In order to validate CIN4, we have chosen to study the influence of the powder bed thickness in the case of the dehydroxylation of kaolinite according to the reaction: ( ) ( ) ( ) ( ) g O H s O Al Si s OH O Al Si 2 7 2 2 4 5 2 2 2 + → (3) This reaction has well been studied in the past and many authors  [7] [8] [9] [10] [11] [12] [13]  agree that the ratedetermining step of growth is a diffusion step. Section 2 presents the experimental procedures for characterizing the kaolinite powder and for obtaining kinetic curves.
Conclusion This work presents a general approach for kinetic modeling of heterogeneous reactions by coupling kinetic models at grain and microscopic population scales with both heat and mass transfers by means of the finite element method. The software CIN4 includes kinetic models based on general concepts representative enough of the physical reality; about forty models of chemical transformation of powders are available depending on the shape of the grains, the growth type (isotropic or anisotropic), 3 mm the development direction of the new phase and the localization of the rate determining step of growth (internal interface, external interface or diffusion volume). Among these models, twenty-one include surface nucleation and growth processes. Heat and mass transfers are governed by differential equations and solved by a finite element method.
Pour les roches isotropes transverses, cela permet la de´termination de la perme´abilite´dans les directions paralle`le et perpendiculaire aux plans d'isotropie, a`partir d'un seul e´chantillon, judicieusement oriente´. L'essai est couple´hydro-me´caniquement, et en conse´quence aucune solution analytique ne peut eˆtre conside´re´e. L'essai est alors interpre´te´en ayant recours a`des mode´lisations nume´riques couple´es HM 3D, prenant en compte l'anisotropie des e´chantillons. Dans les travaux pre´ce´dents, une loi poro-e´lastique isotrope transverse, ainsi qu'une me´thode inverse couple´e aux mode´lisations nume´riques pour identifier des parame`tres, ont e´te´de´veloppe´es et implante´es dans le code aux e´le´ments finis Code_Aster (Edf). La me´thode est adapte´e pour l'interpre´tation de l'essai de pulse radial et applique´e a`des e´chantillons cylindriques creux d'argilites de Meuse/Haute-Marne, avec axe soit perpendiculaire soit paralle`le aux plans d'isotropie.
cylindrical samples in which the pressure drop is imposed in an axial hole and the pressure is measured both in the hole and on the circumference of the sample. Unlike the classical axial pulse test, this configuration results in a flow in both the axial and transversal directions rather than only in the axial direction. For transverse isotropic rocks, this configuration allows the assessment of the permeability in the isotropy planes and normal to the isotropy planes in a single sample when the samples are appropriately oriented. The test is fully hydro-mechanically coupled; therefore, no analytical solution exists. The test is then interpreted through fully coupled numerical modeling in 3D, considering the anisotropy of the samples. In previous works, we developed and implemented a transverse isotropic poroelastic constitutive law in the finite element code Code_Aster (Edf), as well as an inverse method coupled to the numerical modeling for parameter identification.
The present paper addresses the radial pulse test, which consists in generating a sudden increase of pressure in the central hole of a hollow cylinder and measuring the evolution of pressure in the upstream (inner) reservoir and downstream (outer) reservoir. The interpretation is based on poromechanical numerical modeling, taking into account the transverse anisotropy's effects on the mechanical and transfer properties. The poromechanical modeling is coupled with an inverse method, as well as the poromechanical transverse isotropic constitutive law, with both being implemented in the finite element code Code_Aster (Edf). The sensitive analysis performed on some parameters, including the intrinsic permeabilities and Young's moduli in directions both parallel and normal to the isotropy planes, showed that both intrinsic permeabilities could be identified during a single test only if parallel samples (cylindrical samples with the axis parallel to the isotropy planes) were considered.
ACKNOWLEDGMENTS  Dr. A. Grosman ,  Dr. A. Delville ,  Dr. E. Kierlik ,  Dr. P. Porion  and  Dr. G. Tarjus  are gratefully acknowledged for fruitful discussions on adsorption in porous materials. The simulations were performed on workstations purchased thanks to grants from  Région Centre (France)  and on IBM SP4 supercomputers at the  Centre de Ressources Informatique de Haute Normandie (CRIHAN, St-Etienne du Rouvray, France ) and the  Institut de Développement des Ressources en Informatique Scientifique (IDRIS-CNRS, Orsay, France).
Control strategies in a hybrid vehicle (energy repartition between the two propulsions: thermal and electric) have a significant effect on its final consumption. Therefore, the simulation of hybrid vehicles is then useful to evaluate the efficiency of these strategies. However, the consideration of the warm-up of the ICE in such a propulsion system was done in only few published studies. A simulation tool using the Amesim software has been developed in order to simulate the warm-up of an ICE used in a hybrid parallel propulsion system. The corresponding model is developed in order to take into account the thermal phenomena occurring between the different ICE components. Thus, a thermodynamic model is coupled with a thermal model of the metallic parts and the different fluid loops (water and oil).
Then, we perform seismic reflection processing of the data recorded for the refraction survey in order to obtain a single-fold, high-resolution seismic section for the deeper part. The final seismic section is inverted for acoustic impedance, and the acoustic impedance section is then converted to reflectivity. Finally, the near-surface Pwave velocity model computed by the travel time tomography is used to extend the reflectivity section obtained in step 2 upward in time to the acquisition surface. The purpose of the current work is to take advantage of the P-wave velocity model derived from travel time tomography to extend the reflectivity section upward in time from the early mute time of the reflection profile obtained in step 2 to time zero. In summary, we present a relatively simple processing procedure to provide knowledge about the reflectivity of the subsurface using a fast and inexpensive 3 step method: 1.
This inversion technique gives an estimate of the velocity distribution in the upper low velocity zone (weathering zone). The second step uses seismic phases recorded in a standard refraction survey to obtain a reflectivity section. A refraction profile is commonly composed of 2 or 3 shot points recorded on the same geophone line: 2 end-on spread shots and one split spread shot if 3 shots are recorded. The reflection data in these shots can be processed to obtain a low-fold reflection profile. The processing of reflected events in low-fold reflection profiles requires particular attention to the attenuation the coherent noise. In particular, the presence of surface waves -predominantly Rayleigh and Love waves -in the time and offset range of interest complicates the processing of reflected waves  (Yilmaz, 1987 , Mari et al.
Ab Initio Computations Periodic DFT calculations were carried out in the framework of the generalized gradient approximation exchange-correlation functional of Perdew and Wang PW91  [27] , as implemented in VASP 4. 6 package  [28, 29]. The one-electron wave function was developed in a plane-wave basis set, and the interaction between core and valence electrons was described by the Projector Augmented Waves (PAW) approach  [30]. A cutoff energy of 400 eV was used. The convergence criterion for the electronic Self-Consistent Field (SCF) loop is set to 1 Â 10 À6 eV per cell for simple structures (gasphase molecules and solid bulks) or to 5 Â 10 À6 eV for supercell computations. Geometry optimizations were performed within a conjugate-gradient algorithm until the convergence criterion on forces (0:02 eVÁA ˚À1 ) was reached.
Bulk BaO 67% Terrace 15% Step 10% Kink 8% Figure 3 Speciation of BaO sites used in global simulations. of the SO 3 molecule in gas phase was determined thanks to the integration of partition functions, according to the ideal gas model, after a frequency mode determination performed with Dmol program (distributed by Accelrys). To the adsorption on a bulk site is attributed an entropy change based on the data extracted from Outokumpu HSC Chemistry (distributed by Outokumpu Research Oy). All ÁrS values are postulated to be temperature-independent. The kinetic model was tested in the experimental conditions summarized in Table  2. The storage material (BaO) is packed within a cylinder tube and exposed to a 200 ppm SO 3 inlet in He carrier gas at 25°C during 2 500 s. The storage phase is followed by a temperature ramp of 5°C min À1 allowing stored SO 3 to desorb.
CONCLUSIONS In summary, the multiscale modeling study presented in this paper was based on our previous work on SO 3 adsorption on BaO. Transposing the kinetic model proposed within as a part of the global picture into real engine exhaust operating conditions would require taking into account BaCO 3 formation and decomposition prior to sulfate formation to predict effectively the actual LNT operation. Ab initio quantum mechanical calculations were performed to elucidate the thermodynamics for SO 3 adsorption on BaO surfaces and bulk. We then focused on transposing the results of the ab initio calculations to a mean-field kinetic model implemented in IFP Exhaust library. The paper shows the main assumptions that have been made for overcoming the gap between the two scales. Further ab initio calculations could provide valuable kinetic data such as pre-exponential factors that were taken from the literature for the present study.
The considered variations are induced by perturbations of the variogram parameters (sill, range, nugget effect). The aim is then to measure the consequences of a possible "variographic fitting error". The methodology of Design of Experiments (DOE) is used to carry out the sensibility analysis. The principle consists in varying simultaneously the levels of several factors within each test  (Helbert, 2006; Linder, 2005). The influence of some parameters and their interaction is detected using a minimal number of simulations while keeping and preserving the precision of the results. The simulations are carried out using the Coores software of reactive transport  (Diedro, 2009). Coores is developed in partnership between the laboratory of geochemistry of the École Nationale Supérieure des Mines de St-Étienne and with IFP Energies nouvelles.
The kinetic law is also a function of the kinetic constant k m and of the surface S m of the mineral (a factor depending on pH may also be added). Appropriate chemical, thermodynamic and kinetic data for the different minerals must be specified to the computer code  (Gaucher et al. , 2006). The velocity law is dependent on Darcy's law and is linked to the pressure and porosity/permeability field  (Aubertin et al. , 1987). All the parameters, whatever chemical, thermodynamic, petrophysical or related to fluid dynamics could be subject to variation. As regards the influence on CO 2 storage, only the variations of the mole numbers of the minerals are examined and the variations of the other parameters are disregarded. Section 1 introduces the modelling of the carbonated reservoir in reference to the Paris Basin and the simulated system.
In Section 2, we present the results of a preliminary study carried out to quantify the impact of the draw variability for a fixed set of variogram parameters. The impact of variogram parameters on the CO 2 storage is considered in Sections 3 and 4: the methodology of experimental design is presented in Section 3, the mathematical model is then evaluated and the results are analysed in Section 4. As an example, Figure  1  displays the output obtained by software Coores when CO 2 is injected in the reservoir: the residual gas is progressively dissolved in the water of the aquifer  (Diedro, 2009; Castro et al. , 1998a,b).
Indeed, some studies reported that, the maleic anhydride grafted polyolefin/clay weight ratio should be at least equal to 4 to achieve an optimised clay dispersion state  [51]. The respective matrices were also prepared from the same melt blending conditions and characterized. The data reported in Table  3  show that the matrices display slightly higher barrier properties in comparison with neat PE despite their slightly lower crystallinity degree. This behaviour was assigned to the polar character of the compatibilizers. The crystallinity values of the composite films were determined from DSC analysis. Indeed, the polymer crystalline phase is considered to be an impermeable phase for gas transport. It was thus important to check that no significant modification of the matrix crystallinity occurred after addition of nanoclays to discuss the sole effects of the lamellar fillers.
Ensuite le papier de´taille la me´thode mathe´matique cre´e´e dans le but de prendre en compte le cycle et les effets calendaires sur les caracte´ristiques de la batterie lors des expe´riences sur bancs. Enfin, le mode`le de batterie est inte´gre´dans un mode`le complet du ve´hicule hybride dans la plateforme de simulation Imagine Lab AMESim, afin de de´terminer, avec des conditions de conduite re´alistes, l'impact du vieillissement de la batterie sur la performance du ve´hicule et la consommation de carburant. Abstract -Experimental Assessment of Battery Cycle Life Within the SIMSTOCK Research Program -The steadiness over time, of on-board Energy Storage Systems (ESS) performances is a major issue for a successful and massive diffusion of electrified, hybrid and electric vehicles. Capacity fade and internal resistance increase due to ageing will directly affect vehicle range and performances.
Therefore, ESS ageing forecasting remains an important area of investigations. Reaching this goal involves fundamental research on materials, experimentation, simulation and design by the end users. This paper describes the main results of a 3. 5-year, 4. 2 M€ collaborative research program on battery ageing, SIMSTOCK, which was finished in fall 2011. This program has involved 15 partners among which, research labs, ESS manufacturers, automotive components suppliers and vehicle manufacturers, with the support of the French agency ADEME. This paper will then focus mainly on modeling and simulation of a lithium-ion high power cell tested within the program. First, it describes the development of a numerical equivalent electrical circuit model of battery, associated with a calibration tool and its experimental validation.
6 ). These two phenomenons are not added; capacity is the minimum of the two of them. In the approach of NREL, the ageing conditions remain fixed throughout the ageing process. However, in cases of usage scenarios applied to vehicles, the conditions of current, temperature, Ah-throughput and range of SOC will change. It is therefore necessary to take into account these variations, by representing, not directly the capacity, but the capacity variation and calculating the capacity by integration over time. Thus, a differential approach, taking into account the capacity variation after each elementary solicitation on the battery was adopted in this modeling. The experimental data of ageing batteries achieved during SIMSTOCK program were not always sufficient to characterize fully the part of the active material structure degradation Q active as a function of the number of cycles; this would have required extending the measurements below 70% of the initial capacity, which was not possible within the project timeframe.
Objective As already mentioned, the aim of the SIMSTOCK and SIMCAL projects is to enable the final users, Original Equipment Manufacturers (OEM), suppliers and battery manufacturers to be able to evaluate the ESS behavior during vehicle use. Consequently, the final step is to integrate the results of the measurements exploitation  described above in a process that will enable to forecast battery pack capacity fade and internal resistance increase throughout the entire vehicle life. When the on-going SIMCAL program will end, the procedure will take into account the combination of cycling and calendar ageing, then corresponding to the actual case in the vehicle. Meanwhile, the procedure described in this paper will consider the results of the cycling tests only, keeping in mind that these results already account for a part of calendar ageing appearing during the cycling tests, as already mentioned.
The approach developed within the SIMSTOCK project seems promising; more investigations have to be conducted in order to validate the accuracy on a larger domain. The modeling method has been set up in order to be compatible with the results of the SIMCAL program, which focuses on the calendar ageing, reinforcing then the coherent approach of the partners. The partners of the SIMSTOCK/SIMCAL network are willing to continue their collaboration setting up a future program that may be launched in 2012 with the following main aims: -reinforce the aptitude of the mathematical formulation to take into account the cycling -calendar coupling for wider experimental conditions, especially regarding temperature effects; -define experimental protocols that use of current pattern that would be closer to actual use of ESS observed in vehicles; -take into consideration the request of the program final users (Renault, PSA, Valeo) towards more energetic battery cells that will enable PHEV and EV cases to be taken into account; -take into consideration the non-homogeneity of the numerous cells constituting the battery pack, especially considering their initial capacity and internal resistance and the way these parameters will evolve during the ageing process.
ACKNOWLEDGMENTS From the corresponding author to all the SIMSTOCK/ SIMCAL network partners who have participated: -BATSCAP: O. Caumont, -CEA:  B. Crouzevialle ,  A. Delaille ,  J. Lejosne ,  S. Mailley ,  S. Grolleau , -EDF: L. Jamy, -EIGSI:  F. Duclaud ,  A. Mieze ,  A. Guignard , -IFPEN:  F. Badin ,  J. Bernard ,  R. Revel ,  S. Zinola , -IMS:  H. Henry ,  J. M. Vinassa , O. Briat ,  H. Sawadogo , -IFSTTAR (INRETS LTE):  S. Pe´lissier ,  N. Peyrol , -IFSTTAR: (INRETS LTN):  J. Kauv ,  A. De Bernardinis , -LEC:  C. Forgez ,  G. Friedrich , -LMS-Imagine:  J. Hafsaoui ,  F. Sellier , -LRCS:  C. Delacourt ,  M. Kassem ,  W. Liu ,  M. Morcrette , -MTA Cluster:  C. Ades, -PSA Peugeot-Citroe¨n:  M. Capelle ,  D. Porcellato , T. Prenant, -Renault: P. Gyan, -SAFT:  S. Bourlot , -Valeo:  D. Benchetrite ,  M.
Nevertheless, the model has to be able to accurately reproduce the measured voltage shape during usage. For practical purposes the battery models can be classified in two main categories, the equivalent circuit and the electrochemical models. This paper presents a short review of the main models for both categories, critically oriented to the design of BMS for automotive application. Then a case study is proposed. It illustrates a comprehensive procedure for obtaining a cell inner state estimator, including the experimental characterization and the model calibration. The proposed estimation strategy leans on both static and dynamic modeling approaches. The procedure effectiveness is tested by considering both the modeling and estimation aspects. An experimental test based on the data collected on batteries testing facilities of IFP Energies nouvelles shows that the proposed approach allows for a satisfying SOC real time estimation.