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Artykuły w czasopismach na temat „Simulations de formage”

Autor: Grafiati

Data publikacji: 26 października 2024

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1

Guinard, Stéphane, Sylvain Chatel i Serge Maison-Le-Poëc. "Besoins industriels en simulation numérique du formage thermoplastique". Revue des composites et des matériaux avancés 12, nr 3 (23.12.2002): 399–406. http://dx.doi.org/10.3166/rcma.12.399-406.

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Simons, M. A. J., T. Lamberts i H. M. Cuppen. "Formation of COMs through CO hydrogenation on interstellar grains". Astronomy & Astrophysics 634 (luty 2020): A52. http://dx.doi.org/10.1051/0004-6361/201936522.

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Context. Glycoaldehyde, ethylene glycol, and methyl formate are complex organic molecules that have been observed in dark molecular clouds. Because there is no efficient gas-phase route to produce these species, it is expected that a low-temperature surface route existst that does not require energetic processing. CO hydrogenation experiments at low temperatures showed that this is indeed the case. Glyoxal can form through recombination of two HCO radicals and is then further hydrogenated. Aims. Here we aim to constrain the methyl formate, glycolaldehyde, and ethylene glycol formation on the surface of interstellar dust grains through this cold and dark formation route. We also probe the dependence of the grain mantle composition on the initial gas-phase composition and the dust temperature. Methods. A full CO hydrogenation reaction network was built based on quantum chemical calculations for the rate constants and branching ratios. This network was used in combination with a microscopic kinetic Monte Carlo simulation to simulate ice chemistry, taking into account all positional information. After benchmarking the model against CO-hydrogenation experiments, simulations under molecular cloud conditions were performed. Results. Glycoaldehyde, ethylene glycol, and methyl formate are formed in all interstellar conditions we studied, even at temperatures as low as 8 K. This is because the HCO + HCO reaction can occur when HCO radicals are formed close to each other and do not require to diffuse. Relatively low abundances of methyl formate are formed. The final COM abundances depend more on the H-to-CO ratio and less on temperature. Only above 16 K, where CO build-up is less efficient, does temperature start to play a role. Molecular hydrogen is predominantly formed through abstraction reactions on the surface. The most important reaction leading to methanol is H2CO + CH3O → HCO + CH3OH. Our simulations are in agreement with observed COM ratios for mantles that have been formed at low temperatures.

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3

Muttaqien, Fahdzi, Hiroyuki Oshima, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada i Yoshitada Morikawa. "Desorption dynamics of CO2 from formate decomposition on Cu(111)". Chemical Communications 53, nr 66 (2017): 9222–25. http://dx.doi.org/10.1039/c7cc03707d.

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Based on the ab initio molecular dynamics simulations on formate decomposition into CO₂ and adsorbed H on Cu(111), we suggest that excitation of CO₂ bending mode can enhance formate synthesis.

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4

Ma, Hai-bin, Enric Ibáñez Alé, Nuria López i Boon Siang Jason Yeo. "Direct Electroreduction of Carbonate to Formate". ECS Meeting Abstracts MA2023-02, nr 54 (22.12.2023): 2646. http://dx.doi.org/10.1149/ma2023-02542646mtgabs.

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A cause of losses in energy and carbon conversion efficiencies during the electrochemical CO2 reduction reaction (eCO2RR) can be attributed to the formation of carbonates (CO3 2–), which is generally considered to be an electrochemically-inert species. Herein, we employ in-situ electrochemical Raman spectroscopy, liquid chromatography, nuclear magnetic resonance spectroscopy, 13C isotope-labelling and density functional theory (DFT) simulations to understand the role of carbonate species formed on copper catalysts during eCO2RR, and its ability to reduce to formate. Direct carbonate-to-formate conversion was confirmed by the the direct reduction of CuCO3, and by pulse reduction of N2-saturated K2CO3 electrolyte on Cu,. DFT simulations elucidated the nature of the active sites generating the Cu-CO3 2– species and revealed the mechanism for the pulse-enabled carbonate reduction to formate. Combining both experimental and computational results, we proposed that a dynamic carbonate intermediate was constantly formed on Cu during eCO2RR, that further evolves to formate between –0.4 to –1.2 VRHE on Cu. Control systems using Pb, Ag and Au electrodes were also studied.

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5

Zamankhan, Piroz, Jun Huang i S. Mohammad Mousavi. "Large Eddy Simulations of a Brine-Mixing Tank". Journal of Offshore Mechanics and Arctic Engineering 129, nr 3 (4.08.2006): 176–87. http://dx.doi.org/10.1115/1.2426995.

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Traditionally, solid–liquid mixing has always been regarded as an empirical technology with many aspects of mixing, dispersing, and contacting related to power draw. One important application of solid–liquid mixing is the preparation of brine from sodium formate. This material has been widely used as a drilling and completion fluid in challenging environments such as in the Barents Sea. In this paper large-eddy simulations, of a turbulent flow in a solid–liquid, baffled, cylindrical mixing vessel with a large number of solid particles, are performed to obtain insight into the fundamental aspects of a mixing tank. The impeller-induced flow at the blade tip radius is modeled by using the sliding mesh. The simulations are four-way coupled, which implies that both solid–liquid and solid–solid interactions are taken into account. By employing a soft particle approach the normal and tangential forces are calculated acting on a particle due to viscoelastic contacts with other neighboring particles. The results show that the granulated form of sodium formate may provide a mixture that allows faster and easier preparation of formate brine in a mixing tank. In addition it is found that exceeding a critical size for grains phenomena, such as caking, can be prevented. The obtained numerical results suggest that by choosing appropriate parameters a mixture can be produced that remains free-flowing no matter how long it is stored before use.

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6

Szeremeta, Anna Z., Andrzej Nowok, Adam Sieradzki, Mantas Simenas, Linas Vilčiauskas, Anna Gągor, Mirosław Mączka, Marian Paluch i Sebastian Pawlus. "Relaxing under pressure with a rigid niccolite formate framework". Journal of Materials Chemistry C 8, nr 47 (2020): 16736–41. http://dx.doi.org/10.1039/d0tc04047a.

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7

Liu, Xiao-Wei, Ya Guo, Andi Tao, Michael Fischer, Tian-Jun Sun, Peyman Z. Moghadam, David Fairen-Jimenez i Shu-Dong Wang. "“Explosive” synthesis of metal-formate frameworks for methane capture: an experimental and computational study". Chem. Commun. 53, nr 83 (2017): 11437–40. http://dx.doi.org/10.1039/c7cc06249d.

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8

Nilov, D. K., I. G. Shabalin, V. O. Popov i V. K. Švedas. "Investigation of formate transport through the substrate channel of formate dehydrogenase by steered molecular dynamics simulations". Biochemistry (Moscow) 76, nr 2 (luty 2011): 172–74. http://dx.doi.org/10.1134/s0006297911020027.

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9

CHEN, QIUBO, ZHIFENG LIU i CHEE HOW WONG. "AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE SOLVATION OF FORMATE ION AND FORMIC ACID IN WATER". Journal of Theoretical and Computational Chemistry 11, nr 05 (październik 2012): 1019–32. http://dx.doi.org/10.1142/s021963361250068x.

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Formate ion and formic acid are linked in water by the equilibrium for the acidic dissociation of formic acid, which as the simplest carboxylic acid is an important model system. In this study, the microscopic details of the solvation around a formate ion and around a formic acid molecule in aqueous solution are explored by ab initio molecular dynamics simulations, at 300, 500, 700, and 900 K. The formate ion exerts a strong influence on the surrounding solvent molecules by hydrogen bonding, which restricts the access of other water molecules. With rising temperature, the hydrogen bonds are disrupted, and the space around formic acid becomes more accessible. Solvation of the formic acid is marked by its partial dissociation to produce a proton, and the hydrogen bond interaction around a formic acid is not as strong as that around a formate ion. The acidic dissociation becomes less favorable as temperature rises, which indicates a lesser catalytic role for the water molecules in the thermal dissociation of formic acid.

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10

Moyer, Preenaa, Micholas Dean Smith, Nourredine Abdoulmoumine, Stephen C. Chmely, Jeremy C. Smith, Loukas Petridis i Nicole Labbé. "Relationship between lignocellulosic biomass dissolution and physicochemical properties of ionic liquids composed of 3-methylimidazolium cations and carboxylate anions". Physical Chemistry Chemical Physics 20, nr 4 (2018): 2508–16. http://dx.doi.org/10.1039/c7cp07195g.

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11

Mousavi, S. M., P. Zamankhan i A. Jafari. "Computer simulations of sodium formate solution in a mixing tank". Communications in Nonlinear Science and Numerical Simulation 13, nr 2 (marzec 2008): 380–99. http://dx.doi.org/10.1016/j.cnsns.2006.05.002.

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12

Qaderi, Jawed. "A brief review on the reaction mechanisms of CO2 hydrogenation into methanol". International Journal of Innovative Research and Scientific Studies 3, nr 2 (11.05.2020): 33–40. http://dx.doi.org/10.53894/ijirss.v3i2.31.

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The catalytic reduction of CO2 to methanol is an appealing option to reduce greenhouse gas concentration as well as renewable energy production. In addition, the exhaustion of fossil fuel, increase in earth temperature and sharp increases in fuel prices are the main driving factor for exploring the synthesis of methanol by hydrogenating CO2. Many studies on the catalytic hydrogenation of CO2 to methanol were published in the literature over the last few decades. Many of the studies have presented different catalysts having high stability, higher performance, low cost, and are immediately required to promote conversion. Understanding the mechanisms involved in the conversion of CO2 is essential as the first step towards creating these catalysts. This review briefly summarizes recent theoretical developments in mechanistic studies focused on using density functional theory, kinetic Monte Carlo simulations, and microkinetics modeling. Based on these simulation techniques on different transition metals, metal/metal oxide, and other heterogeneous catalysts surfaces, mainly, three important mechanisms that have been recommended are the formate (HCOO), reverse water–gas shift (RWGS), and trans-COOH mechanisms. Recent experimental and theoretical efforts appear to demonstrate that the formate route in which the main intermediate species is H2CO* in the reaction route, is more favorable in catalytic hydrogenation of CO2 to chemical fuels in various temperature and pressure conditions.

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13

Inada, Mitsuo. "Simulation Models for Dynamics of Wood Volume Damaged by Pine Wilt Disease". FORMATH 8 (2009): 165–77. http://dx.doi.org/10.15684/formath.08.010.

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14

WANG, QIANG, JIANWU WANG, ZHENGTING CAI i WEIREN XU. "COMPUTATIONAL STUDY OF THE DYNAMICS OF PEPTIDE DEFORMYLASE COMPLEX FROM LEPTOSPIRA INTERROGANS: EXPLORING THE CONFORMATIONAL CHANGES OF THE SUBSTRATE POCKET". Journal of Theoretical and Computational Chemistry 07, nr 05 (październik 2008): 911–22. http://dx.doi.org/10.1142/s0219633608004301.

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The peptide deformylase from Leptospira interrogans (LiPDF) shows many unusual characteristics. The substrate pocket of formate-bound complex adopts an open conformation. However, in the actinonin-bound LiPDF complex, a slightly open substrate pocket is observed. The opening is not large enough for the inhibitor, because the CD-loop restricts the access to the active site. To explore the conformational changes of the substrate pocket, we perform a 16,000 ps molecular dynamics simulation separately on the ligand-free LiPDF and actinonin-bound LiPDF. During the molecular dynamics simulations, extensive conformational changes have taken place. The comparison of the two MD results shows that the CD-loop, hydrophilic inhibitor, and hydrophobic cluster are necessary for the reopening of the substrate pocket. In addition, Tyr71 plays an important role in mediating the movements of CD-loop, and the transition of the substrate pocket from open to semi-open only occurs in the presence of an inhibitor, which are consistent with the experiment very well.

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15

Miyaji, Akimitsu, i Yutaka Amao. "Artificial co-enzyme based on carbamoyl-modified viologen derivative cation radical for formate dehydrogenase in the catalytic CO2 reduction to formate". New Journal of Chemistry 44, nr 43 (2020): 18803–12. http://dx.doi.org/10.1039/d0nj04375c.

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The interaction between the single-electron reduced carbamoyl-modified-4,4-bipyridinium salt and CbFDH in the CO₂ reduction to formate is elucidated by enzymatic kinetic analysis, the docking simulation and density functional theory calculation.

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16

Wang, Lei. "Promoting Pd-Catalyzed Conversion of CO to Formate". ECS Meeting Abstracts MA2023-02, nr 54 (22.12.2023): 2596. http://dx.doi.org/10.1149/ma2023-02542596mtgabs.

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Electrochemical CO2 reduction offers exciting opportunities in turning the waste carbon into value-added chemicals/fuels. Among different CO2 reduction products, formate has attracted particular interest, as it shows promising near-term economic feasibility. Pd-based electrocatalysts have demonstrated excellent selectivity towards formate production, however, only within a narrow potential window of 0 V to -0.25 V vs. RHE. It has shown that Pd-based electrocatalysts suffer from the potential-dependent deactivation pathways (α-PdH to -PdH phase transition, CO poisoning, etc.) and quickly loss their activity towards formate production. Thus, it is desirable to establish new strategies to enable Pd-based CO2 reduction over a broader potential window to achieve both energy efficient and practical relevant formate production. In this work, we discovered that ligands, i.e., polyvinylpyrrolidone, decorated Pd surface exhibits an unexpected promotion effect on CO2 electroreduction. Specifically, these decorated Pd can afford selective formate production at a much-extended potential window (beyond -0.7 V vs. RHE) with significantly improved activity (14-times enhancement at -0.4 V vs. RHE) compared to that of the pristine Pd surface. Combined results from physical/electrochemical characterizations, kinetic analysis and first principal simulations suggest that the capping ligand can effectively stabilize the Pd species with high valence state (Pdẟ+) resulted from the catalyst synthesis and pretreatments. These Pdẟ+ species are responsible for the inhibited phase transition of α-PdH to β-PdH, as well as the suppression of CO and H2 formation. Overall, our study confers a desired catalyst design principle: introducing positive charges into Pd-catalysts to enable efficient and stable CO2 to formate conversion.

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17

Mitsuda, Y., H. Kanomata i M. Matsumoto. "Effects of Initial Stand Age Distribution on Simulations of the National-Scale Carbon Dynamics of Sugi Cryptomeria japonica Planted Forests". FORMATH 12 (2013): 21–34. http://dx.doi.org/10.15684/formath.12.21.

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18

GURDIL EGE, Hatice, i Ergul DEMIR. "Examining of Internal Consistency Coefficients in Mixed-Format Tests in Different Simulation Conditions". Eurasian Journal of Educational Research 20, nr 87 (30.05.2020): 1–18. http://dx.doi.org/10.14689/ejer.2020.87.5.

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19

Oyenowo, Oluwafemi Precious, Kai Sheng i Ryosuke Okuno. "Simulation case studies of aqueous formate solution for geological carbon storage". Fuel 334 (luty 2023): 126643. http://dx.doi.org/10.1016/j.fuel.2022.126643.

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Chernyshova, Irina V., Ponisseril Somasundaran i Sathish Ponnurangam. "On the origin of the elusive first intermediate of CO2electroreduction". Proceedings of the National Academy of Sciences 115, nr 40 (17.09.2018): E9261—E9270. http://dx.doi.org/10.1073/pnas.1802256115.

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We resolve the long-standing controversy about the first step of the CO2electroreduction to fuels in aqueous electrolytes by providing direct spectroscopic evidence that the first intermediate of the CO2conversion to formate on copper is a carboxylate anion *CO2−coordinated to the surface through one of its C–O bonds. We identify this intermediate and gain insight into its formation, its chemical and electronic properties, as well as its dependence on the electrode potential by taking advantage of a cutting-edge methodology that includes operando surface-enhanced Raman scattering (SERS) empowered by isotope exchange and electrochemical Stark effects, reaction kinetics (Tafel) analysis, and density functional theory (DFT) simulations. The SERS spectra are measured on an operating Cu surface. These results advance the mechanistic understanding of CO2electroreduction and its selectivity to carbon monoxide and formate.

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21

Gosselin, Claude, Thierry Guertin, Didier Remond i Yves Jean. "Simulation and Experimental Measurement of the Transmission Error of Real Hypoid Gears Under Load". Journal of Mechanical Design 122, nr 1 (1.01.2000): 109–22. http://dx.doi.org/10.1115/1.533555.

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The Transmission Error and Bearing Pattern of a gear set are fundamental aspects of its meshing behavior. To assess the validity of gear simulation models, the Transmission Error and Bearing Pattern of a Formate Hypoid gear set are measured under a variety of operating positions and applied loads. Measurement data are compared to simulation results of Tooth Contact Analysis and Loaded Tooth Contact Analysis models, and show excellent agreement for the considered test gear set. [S1050-0472(00)00901-6]

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22

Konoshima, M., A. Yoshimoto i A. Kato. "Optimizing a Combination of Thinning Methods, Thinning Intensity and Timing Using a Stand Growth Simulation Model for Toyama Prefecture". FORMATH 8 (2009): 121–36. http://dx.doi.org/10.15684/formath.08.008.

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Zhao He, 赵贺, 张鹏 Zhang Peng, 杨志群 Yang Zhiqun, 欧阳举 Ouyang Ju, 田东升 Tian Dongsheng, 刘壮 Liu Zhuang, 王大帅 Wang Dashuai i 姜会林 Jiang Huilin. "多调制格式兼容的空间激光高速通信调制仿真与实验研究". Chinese Journal of Lasers 49, nr 7 (2022): 0706004. http://dx.doi.org/10.3788/cjl202149.0706004.

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24

Huiyang, Chun, i Lu Yao. "Research of the Formal Model and Simulation Based on CPN of Dynamic Fault Tree". International Journal of Engineering and Technology 8, nr 5 (maj 2016): 329–33. http://dx.doi.org/10.7763/ijet.2016.v8.907.

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25

Padhi, Siladitya, Lekkala Karthik Reddy i U. Deva Priyakumar. "pH-mediated gating and formate transport mechanism in the Escherichia coli formate channel". Molecular Simulation 43, nr 13-16 (18.07.2017): 1300–1306. http://dx.doi.org/10.1080/08927022.2017.1353691.

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Choe, Hyunjun, Jung Min Ha, Jeong Chan Joo, Hyunook Kim, Hye-Jin Yoon, Seonghoon Kim, Sang Hyeon Son i in. "Structural insights into the efficient CO2-reducing activity of an NAD-dependent formate dehydrogenase fromThiobacillussp. KNK65MA". Acta Crystallographica Section D Biological Crystallography 71, nr 2 (23.01.2015): 313–23. http://dx.doi.org/10.1107/s1399004714025474.

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CO2fixation is thought to be one of the key factors in mitigating global warming. Of the various methods for removing CO2, the NAD-dependent formate dehydrogenase fromCandida boidinii(CbFDH) has been widely used in various biological CO2-reduction systems; however, practical applications of CbFDH have often been impeded owing to its low CO2-reducing activity. It has recently been demonstrated that the NAD-dependent formate dehydrogenase fromThiobacillussp. KNK65MA (TsFDH) has a higher CO2-reducing activity compared with CbFDH. The crystal structure of TsFDH revealed that the biological unit in the asymmetric unit has two conformations,i.e.open (NAD+-unbound) and closed (NAD+-bound) forms. Three major differences are observed in the crystal structures of TsFDH and CbFDH. Firstly, hole 2 in TsFDH is blocked by helix α20, whereas it is not blocked in CbFDH. Secondly, the sizes of holes 1 and 2 are larger in TsFDH than in CbFDH. Thirdly, Lys287 in TsFDH, which is crucial for the capture of formate and its subsequent delivery to the active site, is an alanine in CbFDH. A computational simulation suggested that the higher CO2-reducing activity of TsFDH is owing to its lower free-energy barrier to CO2reduction than in CbFDH.

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Kozlova, E., A. Vorontsov, G. Rima, C. Lion i S. Preis. "Photocatalytic oxidation of VX-simulation substance". Water Science and Technology 55, nr 12 (1.06.2007): 133–38. http://dx.doi.org/10.2166/wst.2007.393.

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Experimental studies of photocatalytic oxidation (PCO) of VX-gas simulation substance cysteamine-S-phosphate sodium salt (NaHPO3S–CH2–CH2–NH2, CPSS) at various initial concentrations and pH were undertaken. PCO ultimately resulted in complete mineralisation of CPSS. The PCO byproducts of CPSS include acetate, oxalate and trace amounts of formate ions. The formation rates of acetate and phosphate were equal to the rate of degradation of CPSS, which indicates easy breakage of P–S, C–S and C–N bonds. Sulphate was formed more slowly due to stepwise oxidation of reduced sulphur. Amino group, generally transformed to ammonia, was partially oxidised to nitrite and nitrate in alkaline media. The fastest mineralisation in terms of both TOC degradation and phosphate formation was observed in neutral media. Under neutral media conditions, the PCO rate increased linearly with the CPSS concentration increase. The maximum efficiency by TOC degradation was observed as large as 77 mg per Wh of incident UV flux with quantum efficiency 3.8%.

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Torres, Rhonda A., Birgit Schiøtt i Thomas C. Bruice. "Molecular Dynamics Simulations of Ground and Transition States for the Hydride Transfer from Formate to NAD+in the Active Site of Formate Dehydrogenase". Journal of the American Chemical Society 121, nr 36 (wrzesień 1999): 8164–73. http://dx.doi.org/10.1021/ja9912731.

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Strljic, Daniella, Annika Kienzlen i Oliver Riedel. "Formale Sprachen für Fabriksimulation/Comparative Analysis of Description Models and Languages for Factory Simulation – Formal Languages for Factory Simulation". wt Werkstattstechnik online 112, nr 04 (2022): 221–26. http://dx.doi.org/10.37544/1436-4980-2022-04-21.

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Während des Fabriklebenszyklus werden viele verschiedene Simulationsmodelle eingesetzt. Diese benötigen spezialisierte Simulationsmethoden und -werkzeuge, die je ein neues Simulationsmodell erfordern, das manuell in einer spezifischen Modellierungssprache erstellt wird. Der Beitrag zeigt eine Analyse von Ansätzen für die Fabriksimulationsbeschreibung mit dem Ziel einer durchgängigen Fabriksimulation. Diese erlauben einen Datenaustausch, aber keine dynamische Kopplung oder Generierung, darum wird ein Fabrikmodell umrissen.   A wide variety of simulation models are used during the factory lifecycle. They require many specialized simulation methods and tools each requiring a new simulation model which is manually created in a specific modeling language. This paper shows an analysis of existing approaches and data models for factory simulation description with the goal of a consistent factory simulation. These allow data exchange, but not dynamic coupling or model generation, therefore a factory model is outlined.

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Li, Ying, Hong Mei Qu, Ye Tian, Shuang Song i Peng Bai. "Semi-Continuous Reactive Batch Distillation for Production of Methyl Formate". Advanced Materials Research 301-303 (lipiec 2011): 290–97. http://dx.doi.org/10.4028/www.scientific.net/amr.301-303.290.

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Reaction kinetics of the esterification of Methyl Formate (MF) is studied in a batch reactor at different temperatures and the reliability of the estimated parameters is analyzed with Matlab using a fourth order Runge-Kutta method in the paper. Kinetic constants were experimentally examined and used to calculate the optimal operation parameters of semi-continuous reactive distillation for production of MF in order to minimize the amount of unconverted Formic Acid (FA) remained in the bottom. The results show that the optimal condition is obtained at the formic acid/methanol mole ratio of 0.5:1 and the mass fraction of formic acid at the bottom is 2% which is very close to the calculated value. Simulation work was carried out with Matlab and the results showed good agreement with the experimental data.

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Kunze, Jana, Sonja Mohr i Angela Ittel. "Online-Rollenspiele in der Lehrkräfteausbildung". BzL - Beiträge zur Lehrerinnen- und Lehrerbildung 34, nr 2 (1.08.2016): 188–95. http://dx.doi.org/10.36950/bzl.34.2016.9524.

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Online-Rollenspiele ermöglichen eine realistische Simulation von typischen Handlungsszenarien, in denen Lehramtsstudierende ihre kommunikativen Fertigkeiten mittels eines Avatars interaktiv erproben und reflektieren können. In diesem Beitrag werden die Unterschiede zwischen Online- und Präsenz-Rollenspielen sowie die Vor- und Nachteile beider Formate anhand von Rollenspielaufzeichnungen, Lernjournalen und Gruppeninterviews untersucht. Zusammenfassend scheint eine Kombination beider Rollenspielformate, beginnend mit den Online-Rollenspielen, ideal zu sein, um anfängliche Ängste zu verringern und die Komplexität der Übungen durch eine Zunahme der Kommunikationsebenen gezielt zu steigern.

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Kunze, Jana, Sonja Mohr i Angela Ittel. "Online-Rollenspiele in der Lehrkräfteausbildung". BzL - Beiträge zur Lehrerinnen- und Lehrerbildung 34, nr 2 (1.08.2016): 188–95. http://dx.doi.org/10.36950/bzl.34.2.2016.9524.

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Online-Rollenspiele ermöglichen eine realistische Simulation von typischen Handlungsszenarien, in denen Lehramtsstudierende ihre kommunikativen Fertigkeiten mittels eines Avatars interaktiv erproben und reflektieren können. In diesem Beitrag werden die Unterschiede zwischen Online- und Präsenz-Rollenspielen sowie die Vor- und Nachteile beider Formate anhand von Rollenspielaufzeichnungen, Lernjournalen und Gruppeninterviews untersucht. Zusammenfassend scheint eine Kombination beider Rollenspielformate, beginnend mit den Online-Rollenspielen, ideal zu sein, um anfängliche Ängste zu verringern und die Komplexität der Übungen durch eine Zunahme der Kommunikationsebenen gezielt zu steigern.

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Jaf, Luay, Harith H. Al-Moameri, Ahmed A. Ayash, Arnold A. Lubguban, Roberto M. Malaluan i Tushar Ghosh. "Limits of Performance of Polyurethane Blowing Agents". Sustainability 15, nr 8 (17.04.2023): 6737. http://dx.doi.org/10.3390/su15086737.

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A MATLAB program was developed to simulate urethane-forming reactions by solving over a dozen differential equations, energy balance, mass balance, and constitutive equations simultaneously. The simulation program was developed for half a decade to simulate the basic kinetics of polyurethane reactions and more complex phenomena that cannot be obtained in laboratories. In the current investigation, the simulation is applied to determine the limits of the performance of polyurethane foam formation. n-pentane, cyclohexane, and methyl formate were used as physical blowing agents, and water was used as a chemical blowing agent. The simulation code increases the accuracy of the results and makes the foam performance process less time- and money-consuming. Specifically, the MATLAB code was developed to study the impact of physical and chemical blowing agents at different loadings on the performance of rigid polyurethane foams. Experimental data were used to validate the simulation results, including temperature profiles, height profiles, and the tack-free time of urethane foam reactions. The simulation results provide a window for the proper type and the optimum amount range of different physical and chemical blowing agents.

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34

Krishna, R., i J. M. van Baten. "A molecular simulation study of commensurate–incommensurate adsorption ofn-alkanes in cobalt formate frameworks". Molecular Simulation 35, nr 12-13 (październik 2009): 1098–104. http://dx.doi.org/10.1080/08927020902744672.

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G. Siqueira, Maria Fantinato. "ENTREVISTA: “Há um abismo do não escutar”". Revista Periódicus 1, nr 19 (29.08.2023): 236–54. http://dx.doi.org/10.9771/peri.v1i19.56172.

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Ana Laide Soares Barbosa é educadora social junto a povos e comunidades tradicionais, membro do movimento Xingu Vivo, formada em etnodesenvolvimento / UFPA, e mestre no MESPT/UnB. Nascida e criada em território tradicional pesqueiro, bisneta de escravizados, neta de pescadores (as) e camponesas, filha de Francisco Sales - pescador - e Rosinete Soares - agricultura/professora.

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36

Zhang, Jincheng, Bogdan Bogdanov, Andrew Parkins i C. Michael McCallum. "Observation of Magic Number Clusters from Thermal Dissociation Molecular Dynamics Simulations of Lithium Formate Ionic Clusters". Journal of Physical Chemistry A 124, nr 18 (14.04.2020): 3535–41. http://dx.doi.org/10.1021/acs.jpca.0c01973.

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Wu, Xiao, Pengfei Hao, Feng He, Zhaohui Yao i Xiwen Zhang. "Molecular dynamics simulations of BSA absorptions on pure and formate-contaminated rutile (1 1 0) surface". Applied Surface Science 533 (grudzień 2020): 147574. http://dx.doi.org/10.1016/j.apsusc.2020.147574.

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Han, Xiaoyan, Yanqi Wang, Yongguang Wang, Hongkang Zhao i Qunsheng Li. "Vapor–Liquid Equilibrium Experiment and Process Simulation for Methanol and Ethyl Formate at 101.3 kPa". Journal of Chemical & Engineering Data 66, nr 5 (2.04.2021): 1929–38. http://dx.doi.org/10.1021/acs.jced.0c00972.

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39

Hsu, Chiajen, Chienwen Huang, Yaowu Hao i Fuqiang Liu. "Electro-oxidation of formate-based solutions on Au/Pd core–shell nanoparticles – Experiment and simulation". International Journal of Hydrogen Energy 38, nr 35 (listopad 2013): 15532–41. http://dx.doi.org/10.1016/j.ijhydene.2013.09.019.

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Durakov, S. A., R. S. Shamsiev, V. R. Flid i A. E. Gekhman. "Isotope Effect in Catalytic Hydroallylation of Norbornadiene by Allyl Formate". Kinetics and Catalysis 60, nr 3 (maj 2019): 245–49. http://dx.doi.org/10.1134/s0023158419030042.

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Kast, Bernd, Sebastian Albrecht, Vincent Dietrich, Florian Wirnshofer, Wendelin Feiten i Georg Von Wichert. "Der digitale Zwilling in der autonomen Robotik". atp magazin 61, nr 5 (7.05.2019): 74–83. http://dx.doi.org/10.17560/atp.v61i5.2422.

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Autonome Systeme sind der Schlüssel zu signifikant höherer Flexibilität in der Automatisierung. Sie benötigen einen Digitalen Zwilling, der detaillierte Modelle und Daten vereint. Robuste Planung und Ausführung erfordern extrem detaillierte Simulationen, die sich aufgrund des hohen Rechenaufwands nur für Teilaufgaben in Echtzeit lösen lassen. Wirklich autonome Systeme können komplexe Aufgaben jedoch selbstständig zerlegen und dann auch lösen. In diesem Artikel werden die wesentlichen Bestandteile autonomer Produktionssysteme beschrieben: formale Modelle für Dinge und Aktionen auf unterschiedlichen Abstraktionsebenen, die zugehörige hierarchische Planung und die Modell-prädiktive Ausführung.

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42

Svane, Katrine L., i Aron Walsh. "Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites". Journal of Physical Chemistry C 121, nr 1 (23.12.2016): 421–29. http://dx.doi.org/10.1021/acs.jpcc.6b10714.

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Šimėnas, Mantas, Andrius Ibenskas, Alessandro Stroppa, Anna Gągor, Mirosław Mączka, Ju̅ras Banys i Evaldas E. Tornau. "Simulation of Structural Phase Transitions in Perovskite Methylhydrazinium Metal–Formate Frameworks: Coupled Ising and Potts Models". Journal of Physical Chemistry C 123, nr 32 (21.07.2019): 19912–19. http://dx.doi.org/10.1021/acs.jpcc.9b03448.

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Crisan, Mara, i Gheorghe Maria. "Modular Simulation to Determine the Optimal Operating Policy of a Batch Reactor for the Enzymatic Fructose Reduction to Mannitol with the in situ Continuous Enzymatic Regeneration of the NAD Cofactor". Revista de Chimie 68, nr 9 (15.10.2017): 2196–203. http://dx.doi.org/10.37358/rc.17.9.5854.

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Novel coupled enzymatic systems reported important applications in the industrial bio-catalysis. Multi-enzymatic reactions can successfully replace complex chemical syntheses, using milder reaction conditions, and generating less waste. For such systems acting simultaneously, the model-based engineering calculations (design, reactor operation optimization) are difficult tasks, because they must account for interacting reactions, differences in enzymes optimal activity domains and deactivation kinetics. The determination of the optimal operating mode (enzyme ratios, enzyme feeding policy, temperature, pH) often turns into a difficult multi-objective optimization problem with multiple constraints to be solved for every particular system. The paper focuses on applying a modular screening procedure that can identify the optimal operating policy of an enzymatic reactor, which minimizes the enzyme consumption, given the process kinetic model, and an imposed production capacity. Following an optimization procedure, the process effectiveness is evaluated in a systematic approach, by including simple batch reactor (BR), batch with intermittent addition of the key-enzyme following certain optimal policies (BRP). Exemplification is made for the case of the enzymatic reduction of D-fructose to mannitol by using suspended MDH (mannitol dehydrogenase) and NADH (Nicotinamide adenine dinucleotide) cofactor, with the in-situ continuous regeneration of the cofactor by the expense of formate degradation in the presence of suspended FDH (Formate dehydrogenase).

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Orcutt, B., i C. Meile. "Constraints on mechanisms and rates of anaerobic oxidation of methane by microbial consortia: process-based modeling of ANME-2 archaea and sulfate reducing bacteria interactions". Biogeosciences Discussions 5, nr 3 (9.05.2008): 1933–67. http://dx.doi.org/10.5194/bgd-5-1933-2008.

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Abstract. Anaerobic oxidation of methane (AOM) is the main process responsible for the removal of methane generated in Earth's marine subsurface environments. However, the biochemical mechanism of AOM remains elusive. By explicitly resolving the observed spatial arrangement of methanotrophic archaea and sulfate reducing bacteria found in consortia mediating AOM, potential intermediates involved in the electron transfer between the methane oxidizing and sulfate reducing partners were investigated via a consortium-scale reaction transport model that integrates the effect of diffusional transport with thermodynamic and kinetic controls on microbial activity. Model simulations were used to assess the impact of poorly constrained microbial characteristics such as minimum energy requirements to sustain metabolism, substrate affinity and cell specific rates. The role of environmental conditions such as the influence of methane levels on the feasibility of H2, formate and acetate as intermediate species, and the impact of the abundance of intermediate species on pathway reversal was examined. The results show that higher production rates of intermediates via AOM lead to increased diffusive fluxes from the methane oxidizing archaea to sulfate reducing bacteria, but the build-up of the exchangeable species causes the energy yield of AOM to drop below that required for ATP production. Comparison to data from laboratory experiments shows that under the experimental conditions of Nauhaus et al. (2007), neither hydrogen nor formate is exchanged fast enough between the consortia partners to achieve measured rates of metabolic activity, but that acetate exchange might support rates that approach those observed.

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Rmandić, Milena, Miloš Rađenović, Jovana Stanković, Ana Protić, Biljana Otašević i Anđelija Malenović. "PDA-CAD method for the determination of magnesium, pyridoxine and thiamine in a dietary supplement supported by analytical quality by design methodology". Arhiv za farmaciju 71, nr 5 (2021): 378–92. http://dx.doi.org/10.5937/arhfarm71-32093.

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In this research, Analytical Quality by Design (AQbD) methodology was used to develop the HILIC-PDA-CAD method for the determination of magnesium, pyridoxine and thiamine content in a dietary supplement. Experiments were conducted on the Dionex Ulitimate 3000 HPLC system with PDA and CAD detectors. Separations were performed on the ZIC-HILIC PEEK column (100 × 4.6 mm, 5 mm) with a mixture of acetonitrile, acetone and ammonium acetate/ammonium formate aqueous solution (48:12:40, v/v/v) as the mobile phase. The detection was performed at 220 nm. The optimal settings of CAD were defined with the one-factor-at-a-time approach: evaporation temperature 50°C, filter constant 10 s, pressure gas 60 psi. The influence of qualitative (salt type) and quantitative factors (pH and salt concentration) on the magnesium retention factor, k Mg and the selectivity factor between pyridoxine and chloride anion, a B6/Cl-, was tested using the I-optimal design. The design space was defined by Monte Carlo simulations and model coefficients' errors were propagated with the aim of identifying the conditions that meet the following criteria: k Mg <4 and a B6/Cl->3.5, with the probability p=95%. From the derived 2D-Design Space graph, 95 mM of ammonium formate pH 4.4 was selected as the optimal composition of the aqueous phase. The method was validated and its reliability in routine application was confirmed.

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47

De Reina, Victor. "La simulación parcial en el matrimonio canónico". Ius Canonicum 14, nr 27 (27.03.2018): 35–61. http://dx.doi.org/10.15581/016.14.21343.

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Offertur coniuncta et slsthematica expositio de figura iuridica quae complectiturexclusionem elemento um essentialium matrimonii canonici. Ad hoc, doctrina communior et iurisprudentiae rotalis criteria utuntur, semper tamen ad mentem auctoris studii. Prima pars generalis proprietates sic dictae simulationis partialis (exclusio eJ.ementorum essentialium matrlmonli) intra squema initiale negotii iuridlci studet, et suas patefacit peculiaritates notasque specificas. Ex hoc examinantur existentia et materia Intentionls excludentis;quod inducit ad reflexionem respectivam actus positivi voluntatis et distinctionis inter non se obligare -et non adimplere. Denique individuantur tres formae simulationis partialis quae statim in extenso aguntur. Quo ad exclusionem prolis attinet, haec tota lata materia se continet in his paragraphis: ius 1n corpus atque ius ad prolem, verborum interpretatio historica et sisthematica quae utuntur in can. 1086, 2, perpetultas iuris in corpus, exclusiones temporales iuris. Exclusio unitatis In suis duobus aspectibus examinatur: et proprietatis exclusio et obligationis consentaneae (fidelitatis). Exclusio indisolubilitatis sic proponitur: exclusio indisolubilitatis vinculi, connexio cum suppositis erroris de indisolubilitate, exclusio perpetuitatis communitatls vitae, referentla ad lntentionem divortii civilis.

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Enrique-Romero, Joan, Albert Rimola, Cecilia Ceccarelli, Piero Ugliengo, Nadia Balucani i Dimitrios Skouteris. "Quantum Mechanical Simulations of the Radical–Radical Chemistry on Icy Surfaces". Astrophysical Journal Supplement Series 259, nr 2 (22.03.2022): 39. http://dx.doi.org/10.3847/1538-4365/ac480e.

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Abstract The formation of the interstellar complex organic molecules (iCOMs) is a hot topic in astrochemistry. One of the main paradigms trying to reproduce the observations postulates that iCOMs are formed on the ice mantles covering the interstellar dust grains as a result of radical–radical coupling reactions. We investigate iCOM formation on the icy surfaces by means of computational quantum mechanical methods. In particular, we study the coupling and direct hydrogen abstraction reactions involving the CH3 + X systems (X = NH2, CH3, HCO, CH3O, CH2OH) and HCO + Y (Y = HCO, CH3O, CH2OH), plus the CH2OH + CH2OH and CH3O + CH3O systems. We computed the activation energy barriers of these reactions, as well as the binding energies of all the studied radicals, by means of density functional theory calculations on two ice water models, made of 33 and 18 water molecules. Then, we estimated the efficiency of each reaction using the reaction activation, desorption, and diffusion energies and derived kinetics with the Eyring equations. We find that radical–radical chemistry on surfaces is not as straightforward as usually assumed. In some cases, direct H-abstraction reactions can compete with radical–radical couplings, while in others they may contain large activation energies. Specifically, we found that (i) ethane, methylamine, and ethylene glycol are the only possible products of the relevant radical–radical reactions; (ii) glyoxal, methyl formate, glycolaldehyde, formamide, dimethyl ether, and ethanol formation is likely in competition with the respective H-abstraction products; and (iii) acetaldehyde and dimethyl peroxide do not seem to be likely grain-surface products.

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Conza, Adelaida O., i Álvaro L. de Bortoli. "Modeling and simulation of diffusion flames of $${\text {H}}_{2}$$ and methyl formate using the REDIM method". Journal of Mathematical Chemistry 60, nr 3 (31.01.2022): 562–80. http://dx.doi.org/10.1007/s10910-021-01319-2.

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Sun, Hangyu, Ziyi Yang, Guangyao Shi, Samuel Gyebi Arhin, Vagelis G. Papadakis, Maria A. Goula, Ling Zhou, Yi Zhang, Guangqing Liu i Wen Wang. "Methane production from acetate, formate and H2/CO2 under high ammonia level: Modified ADM1 simulation and microbial characterization". Science of The Total Environment 783 (sierpień 2021): 147581. http://dx.doi.org/10.1016/j.scitotenv.2021.147581.

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