dataesr/scientific-paragraphs-categorization huggingface dataset:
Friction model In plug-assisted thermoforming, the temperature at the sheet-plug contact zone changes during the process. This temperature depends on many parameters: the polymer and plug temperatures, the plug velocity, and the polymer and plug materials. Several studies  [1, 3, 5]  showed that friction is highly related to this interface temperature. Laroche et al. [25]  proposed the following exponential-type function to represent friction temperature dependence: fðT Þ ¼ f 0 1 þ exp f 1 1 T À 1 f 2 ! ; ð3Þ where f 0 , f 1 and f 2 are the coefficients of the friction model which can be identified from experimental results by the procedure indicated in the following sections. The friction model was implemented in the commercial nonlinear finite element software Abaqus/Explicit through a VFRICTION Fortran subroutine.
M j is the total number of experimental curves, N i is the number of sampling points used for comparison for each experiment, and p j is a weighting factor (0 < p j 1). The minimization process of the cost function was driven by a NSGA-II algorithm (Non-dominated Sorting Genetic Algorithm II)  [41]. The ABAQUS/Explicit code with the developed VUMAT subroutine was used to perform the plug-only test simulations and a python program was developed to extract the plug force curve. An in-house developed interface was used to transfer the successively updated sets of parameters P from NSGA-II algorithm to ABAQUS, and to calculate the values of the cost function according to equation (  6 ) and transfer them to the NSGA-II algorithm. The optimisation process begins by selecting an initial design population randomly distributed in the space design and then running the NSGA-II algorithm with 20 generations to keep the simulations computationally tractable.
Conclusions In this work, we proposed a thermoelastoviscoplastic constitutive law and a friction model for the simulation of plug-assisted thermoforming process. The models were implemented in the ABAQUS/Explicit software using the VUMAT (constitutive law) and VFRICTION (friction model) user subroutines. For the identification of the model parameters a three steps methodology was proposed. The temperature dependent elastic material parameters were determined from experimental uniaxial traction and DMA tests. The temperature dependent viscoplastic parameters were determined using inverse optimisation procedure by comparing experimental and calculated plug force curves of a set of lubricated plug-only tests performed under specific temperature and plug velocity conditions. The friction model parameters were also determined by inverse identification method by comparing experimental and calculated plug force curves of a set of lubricated plugonly tests performed under specific temperature and plug velocity conditions.
Microcalorimetry experiments. Microcalorimetry measurements were carried out on a very sensitive microcalorimeter microDSC III (Setaram Instrumentation, Caluire, France). Typical sample mass of 300 mg was used for mixtures. Only heating runs were performed with a scanning rate of 0. 5 K/min. The temperature of melting of recrystallized mixtures were determined using Calisto Preprocessing software (Setaram, Instrumentation, Caluire, France). The temperature corresponding to the beginning of the melting of mixtures was determined as the onset of the low-temperature peak, while the temperature corresponding to the end of melting was determined as the endset of the hightemperature peak.
e. the amorphous form of the formulation. Spectra were collected in the same conditions for IBP-S, CA-XYL (XCA= 0. 4), and IBP-S(20 wt%)CA(0. 4)-XYL. Using the same data processing method (experimental section), for the various data sets, the quasielastic intensity (IQES) was plotted against temperature in figure  9a. The IQES(T) plot for IBP-S clearly shows the glass transition at Tg ~ -50 °C as expected  [34] , via a change in the slope, the recrystallization directly in the stable form (by contrast to the racemic form  [34, 43] ) at about 5 °C via a considerable decrease of IQES, and the melting of the stable form at 50 °C via the increase of IQES which has the same temperature dependence as in the undercooled liquid.
II. Technicalities Computational details We calculated hydrogen energetics in zirconia within the Density Functional Theory (DFT) theoretical framework. We used the VASP code (Vienna Ab initio Simulation Package)  [38, 39]. In this code, electronic wave functions are expressed in a Projector Augmented Wave (PAW)  [40]  basis with 4s and 4p semi core states included in the Zr valence configuration. Zirconia being an insulator, hydrogen interstitials are expected to introduce defect levels in the insulating gap. In order to evaluate accurately the gap, our calculations were performed with the HSE06  [27]  Hybrid Functional (HF). We used GGA of the PBE0  [41]  type to perform initial relaxations then proceeded with further HF relaxation starting from GGA relaxed configurations. In some cases, as explained below, we also used GGA calculations to make a first selection of calculations before refining them with hybrid functionals.
Saddle points have two positive vibration frequencies only. The jump frequency () from a stable point through a saddle point depends  [52]  on the migration energy (. ) and the so-called attempt frequency ( 0 ), through: 𝐸 𝑚𝑖𝑔. = 𝐸 𝑠𝑎𝑑𝑑𝑙𝑒 (𝐻 𝑞 -𝑍𝑟𝑂 2 ) -𝐸 𝑠𝑡𝑎𝑏𝑙𝑒 (𝐻 𝑞 -𝑍𝑟𝑂 2 ) ( 3. ) 𝛤 0 = 𝜔 1,𝑠𝑡𝑎𝑏𝑙𝑒 ×𝜔 2,𝑠𝑡𝑎𝑏𝑙𝑒 ×𝜔 3,𝑠𝑡𝑎𝑏𝑙𝑒 𝜔 1,𝑠𝑎𝑑𝑑𝑙𝑒𝑒 ×𝜔 2,𝑠𝑎𝑑𝑑𝑙𝑒 (4. ) 𝛤 = 𝛤 0 exp (- 𝐸 𝑚𝑖𝑔 𝑘𝑇 ). (5. ) We transferred the calculated jump frequencies and migration paths to the KineCluE code to obtain hydrogen diffusion coefficients. KineCluE  [53, 54]  is an open-source code that implements the selfconsistent mean-field theory  [55]  in an automated and efficient way to compute transport coefficients from the atomic scale.
Hydrogen diffusion coefficients The jump frequencies from site to site obtained with equations 3 to 5 are given in table  3. A quick look at this table shows that hydride ions diffusion should be much more difficult than that of protons. To quantify this difference we used the KineCluE code to integrate all the information on jump frequencies and migration paths in various crystallographic directions. Beyond the three main directions, we also consider (103 ̅ ) which is the main growth direction of the oxide grain on the cladding (ref. [20] ). For hydride ions diffusion in monoclinic zirconia, we extracted the analytical expressions of the diffusion model from the code (see Appendix 1). For protons these expressions are too complicated to be useful due to the many available lattice sites and jump frequencies.
The values of the diffusion coefficients for protons however are much larger than the values deduced from experiments. We suspect that hydrogen atoms are trapped by impurities or defects present in the oxidation layer. Because directions a and c are not orthogonal to each other, there are some correlations between the displacements in these directions, and these correlated displacements can be written as a diffusion coefficient:   ( -) =   ( -) = The expressions for the proton ion are much more complicated because there are many available sites that are not equivalent by symmetry, and therefore, the solution of the diffusion problem requires the inversion of a 4x4 matrix. Given the length of the expression, printing the analytical result here would not make much sense, and interested readers can directly use the KineCluE code  [53]  to reproduce the results.
Characterization X-ray diffraction analyses were performed from 4 to 90° with a 0. 03 step using an Empyrean (PANalitycal) equipped with Cu K radiation (λ = 1. 54056 Å). The X'Pert HighScore Plus program was used for results analysis. Thermogravimetric analysis allowed to determine the quantity of the formed carbon. The experiments were carried out using a Q5000 IR thermobalance. Around 20 mg of spent sample was heated starting from 40°C to 900°C (heating rate of 10 °C/min) in synthetic air (flow 100 ml/min). Microscopy studies were carried out on a JEOL JEM-2010 transmission electron microscope. The ethanol-based suspensions including spent samples were first sonicated, and then the suspension was added dropwise onto a copper grid covered with amorphous carbon film. The Ni particle size distribution was obtained from 300 particles measured in ImageJ program.
Through that work, a definition of NGTxC in a regulatory context was agreed. Using the adverse outcome pathway (AOP) concept, various cancer models were developed, and overarching mechanisms and modes of action were identified. After further refining and structuring with respect to the common hallmarks of cancer and knowing that NGTxC act through a large variety of specific mechanisms, with cell proliferation commonly being a unifying element, it became evident that a panel of tests covering multiple biological traits will be needed to populate the IATA. Consequently, in addition to literature and database investigation, the OECD opened a call for relevant assays in 2018 to receive suggestions. Here, we report on the definition of NGTxC, on the development of the overarching NGTxC IATA, and on the development of ranking parameters to evaluate the assays.
In addition, the expert group invitation is extended to non-governmental OECD affiliated groups, principally the Business and Industry Advisory Council (BIAC) to the OECD TGP, and the International Council on Animal Protection in OECD programmes  (ICAPO). By working in this way, it is intended to involve and negotiate between relevant stakeholders, fostering mutual understanding and ensuring that bridges are built between regulators, academic and industry scientists, to target and accelerate the work consensually, such that all the stakeholders have ownership of the process and agree with The initial activities of the expert group in the first two face to-face meetings (of 2-days duration each) and related teleconferences, held during 2016 and 2017 at the OECD headquarters in Paris, France, were to review and build upon the thought-starter by expanding upon a preliminary NGTxC assays database, to develop preliminary definitions, to examine uncertainties around the standard animal reference testing and assessment approaches and to review the global regulatory status of carcinogenicity testing and particularly NGTxC testing in OECD member countries.
The ratio of the true negative samples over the total number of samples that give negative results (true negatives + false positives) should be provided if available. When assessing sensitivity, one should consider uncertainty in the reference data. Reasonable concordance with reference data needs to be evident 1 3 Table 1 (continued) 1 3 The detail on the methodology employed for the collection of the assays to enter the database was not part of the third meeting of the expert group and will be described in the follow-up report on the evaluation of NGTxC assays. Briefly, as systematic review approaches generated an extensive number of inappropriate hits, more targeted approaches included searching assay databases, approaching assay developers and publishing a call to assay developers. Additional assays with demonstrated performance for the detection of NGTxC can still be provided to the OECD expert working group, over the next year, using the template available in Supplementary Information Table  2 ).
Signs that are taken into account include the following: (1) Hematological changes such as leukocytopenia/ leukocytosis, granulocytopenia/granulocytosis, or lymphopenia/lymphocytosis; (2) Significant alterations in immune system organ weights and/or histology (e. g. changes in thymus, spleen, lymph nodes and/or bone marrow); (3) Changes in serum globulins that occur without a plausible explanation, such as effects on the liver or kidney, these can be an indication that there are changes in serum immunoglobulins; (4) Increased incidence of infections, which may suggest immunosuppression. Pivotal studies will subsequently be conducted in humans, where the signs above are observed. For pharmaceuticals, human data are available for points 1, 3 and 4. The T cell-dependent antibody response (TDAR) assay used in nonclinical studies of pharmaceutical chemicals is also used with other toxicology assessments to assess immune system function that is dependent upon the effectiveness of multiple immune processes, including antigen uptake and presentation, T cell, B cell activation and antibody production  (ICH 2005a, b; Lebrec et al.
2019; Sakamaki et al. 2017). There is a need to better understand the conditions, the key molecular changes and concentrations that may lead to the continuation of the adversity process. And to do this, where available, information on the concentration response relationships is being collected for the assays in the OECD NGTxC database. 2 Also, metabolism and kinetic quantitative in vitro to in vivo extrapolation (QIVIVE) modelling will be necessary to appropriately interpret in vitro concentrations.
Identification of assays needed The cancer hallmarks  (Goodson et al. 2015; Hanahan and Weinberg 2000, 2011) , as adapted in  Jacobs et al. (2016) , have been used to provide a grouping format for organizing relevant assays to address the biological processes associated with cancer initiation, promotion/progression and tumour formation for regulatory test method development IATA purposes. A number of test methods that provide information on these early molecular initiating steps/ very early key events, and later key events that are available from the public literature and assay databases, are being collated and evaluated. Table  2  provides the key hallmarks of NGTxC (further exemplification can be found in Supplementary Information Table  1 ) and representative standardized (or commonly used) tests that address them.
The information on the assays was initially structured in a similar way to that conducted for the OECD Thyroid Scoping Document (OECD 2014b), where a page summary is provided for each of the relevant mechanistic and MoA assays, in a consistent reporting manner to enable cross comparison and prioritization for readiness to be developed and validated as an OECD TG. Following the publication of the OECD Guidance Document for describing non-guideline in vitro methods (OECD 2014a), the format has been modified accordingly. The database therefore provides the critical information requirements on a broad sweep of in vitro assays for the key events that could be considered as a basis for an IATA of NGTxC. It is organized into thirteen cancer hallmark assay blocks that address early to mid to later key events with consequent increasing associations to adversity.
It seems that in the transition period to an in vitrobased IATA, a more inclusive approach would include relevant NGTxC biomarkers. In the short term, the inclusion of in vivo studies would  (1)  better satisfy current chemical testing paradigms, (2) increase identification of relevant markers and (3) improve the evidence base for in vitro assay 1 3  Common test methods currently used for assessment of potential of target pharmacology and weight of evidence evaluation of toxicity data to support a mechanistic argument, in registration dossiers (but that are not necessarily officially standardized test methods), are indicated in italics. Although the database focuses primarily in vitro assays, we cannot ignore the current regulatory environment which relies on in vivo animal information. Therefore, also pragmatic in vivo solutions for use in the short term are being investigated.
2015). However, proliferation by itself is not a sufficient condition to imply carcinogenesis risk and in many cases may represent an expected physiologic adaptive or therapeutic response for some targeted pharmaceuticals (e. g. induction of erythroid hyperplasia in bone marrow by erythropoietinstimulating therapies for anaemia). Indeed, our IATA work will need to reconcile this balanced accuracy issue, providing adequate sensitivity whilst still discriminating adverse signals from those that are incidental or adaptive. Using a systematic review approach combined with assay database mining, supplemented with expert knowledge from the group, an OECD call for assays, and invitations to the audiences at scientific meetings, overall more than 100 in vitro assays are identified so far, within these 13 blocks, with varying degrees of literature confidence with respect to assay reliability, sensitivity, efficiency, technical criteria and chemical applicability domain.
They are currently undergoing evaluation by the group according to the criteria shown in Table  1. Additional work is underway with respect to populating this database, to better identify the mechanism and assay gaps, but also with respect to expert review of the assays for toxicological relevance of the target sites, chemical space interrogated by the assay and consequently assessment of readiness for validation in the short, medium and long term. Combinations of these assays into the IATA are likely to allow discrimination between non-adverse and adverse changes occurring in humans/in vivo mammalian test systems following activation of MIE/early KE. They will represent additional lines of evidence within IATA, ideally indicating strong biological relevance among the predictive in vitro findings (Fig.
Population of the assay database: Gaps identified In the process of populating the database, specific preliminary in vitro assay gaps were identified, particularly those that involve the atypical alteration of the cell/tissue morphology giving rise to the irreversible autonomous neoplasia step, which, representing the point of no return, is a crucial step in the tumorigenesis process. The gaps were further elucidated in a call for assays announced by the OECD early in 2018. Specifically, in vitro assays that address the following human-relevant cancer biomarkers are still needed: 1. Immune response and inflammatory biomarkers, and specifically measurement of cytokine release (e. g. IL 6: as it has a pivotal role in the acquisition of the malignant phenotype) 2. Cytoskeleton modification, specifically to understand the link between cytoskeleton changes and the link with carcinogenic processes; therefore, assays that assess cytoskeleton modification are needed to discriminate between adaptive to the adverse response  (Butcher et al.
We will then apply the uncertainty analysis approach specifically developed for the assay evaluation and IATA development having assessed and ranked the assays in the database, and together with weight of evidence assessment, the next steps will be to refine the IATA and develop decision trees, together with case study testing of the IATA. Selected assays will then be subject to OECD review to arrive at a final guidance document suitable for the development and (pre)validation of the priority in vitro tests for the human-relevant IATA, such that it will be clear which tests are appropriate for specific KEs. Funding initiatives will then be able to target selected assay validation for TG use within the IATA. Acknowledgements Publication costs of this paper were funded in full by Public Health England Toxicology Department as part of its continued support for the OECD and leadership of this work by Miriam N.
Jacobs. Anoop Kumar Sharma's participation in this work is funded by the Danish Environmental Protection Agency. Martin Paparella's participation in this work is funded by the Austrian Federal Ministry for Sustainability and Tourism, Department V/5 Chemicals Policy and Biocides. Akiyoshi Nishikawa, Kiyomi Ohmori and Kumiko Ogawa's participation in this work is funded by the Health and Labour Sciences Research Grant from the Ministry of Health, Labour and Welfare, Japan. Mirjam Luijten's participation in this work is funded by the Dutch Ministry of Health, Welfare and Sports. This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. Christian Strupp (Gowanco) and Yong Moon Lee (Chungbuk National University, S Korea) are gratefully acknowledged for their participation in this work.
Particles are then released by the liquid sheet when an edge with angle higher than 60 • is encountered. A first application of this modelling in a configuration featuring an airblast atomizer can be found in Ref. [53]  Note that the two cases will be now referred to as SLIP and FILM, respectively. The choice of this film boundary condition in the context of this study is supported by early experimental visualizations in the SICCA-spray chamber suggesting that the majority of the liquid fuel enters the combustion chamber after interacting with the injector walls (e. g. , see Fig. 2  in  [30] ). Unfortunately, since the particle-wall interactions mainly happen inside the injector, no further experimental data is available leaving the validation of these suggestions to high-fidelity numerical simulations.
Acknowledgments and Fundings This project has received funding from the  European Union   Horizon 2020 research and innovation program  under the  Marie Sklodowska-Curie  grant agreement No  765998  in the project  ANNULIGhT. The authors gratefully acknowledge the financial support from  Agence Nationale de la Recherche (ANR)  under the project  FASMIC  ( ANR16-CE22-0013 ). D. Laera is grateful to the  European Union Horizon 2020  for financial support under the  Marie Sklodowska-Curie Individual Fellowship  grant agreement No  843958  in the project CLEANERFLAMES. This work was performed using HPC resources from  GENCI  (Grant  2020-A0052B10157 ). Particular gratitude goes to  T. Laroche  and  J. Carmona  who participated with useful discussions and active effort in optimizing the film boundary condition and to the whole CERFACS team developing AVBP.
Simulation procedure The focus of this work is to quantitatively evaluate the effect of pendular activity on mass transfer and absorption in the intestinal lumen. A two-step simulation scheme is designed. The first step is a steady state simulation of mass and momentum transport in the lumen with a fixed geometry, i. e. , without the pendular activity. After that, the moving mesh model is activated to implement the pendular movement of the intestinal wall. A transient solver is used to solve coupled mass and momentum transfer in a timevariant geometry. The solution from the 1st step steady-state solver becomes the initial condition for the 2nd step transient solver. All the governing equations are solved using Comsol Multiphysics software  (COMSOL, xxxxCOMSOL, 2018).
Acknowledgements This work was supported by the research funds from the  National Natural Science Foundation of China  (No. 21978184 ), the  Natural Science Foundation of Jiangsu Province  (Grant No. BK20170062 ), the  National Key Research and Development Program of China  ( International S&T Cooperation Program ,  ISTCP , No. 2016YFE0101200 ), the  COFCO Nutrition and Health Research Institute (Beijing) , and the '' Jiangsu Specially-Appointed Professors Program", ''Jiangsu Innovation and Entrepreneurship (Shuang Chuang) Program", ''Priority Academic Program Development (PAPD) of Jiangsu Higher Education Institutions ".
Chemical Kinetic Modeling 8 Detailed chemical kinetic modelling was performed to predict the laminar burning velocity of HOCHO and its mixtures with H2, and CO2. The present work utilized AramcoMech 2. 0  [24] [25] [26] [27] [28]  as the base mechanism due to its widely validated chemistry for H2, CO, and C1-C3 hydrocarbons. The formic acid sub-mechanism in AramcoMech 2. 0 has not been rigorously developed or validated, and we found that it does not accurately reproduce the laminar burning velocity data obtained herein. To our knowledge, the most detailed kinetic study performed on formic acid is executed by Marshall and Glarborg  [12]. They conducted a detailed theoretical study on various HOCHO oxidation pathways and provided improved thermodynamic properties and kinetic parameters. As shown later, the mechanism proposed by Marshall and Glarborg slightly over predicts formic acid/air burning velocities obtained here.