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Letteratura scientifica selezionata sul tema "Kinetic and mechanistic study"

Autore: Grafiati

Pubblicato: 31 agosto 2024

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Articoli di riviste sul tema "Kinetic and mechanistic study"

1

Ramji, Harunal Rejan, Muhammad Qhaliff Zainal Ibidin, Nicolas Glandut, Joseph Absi e Lim Soh Fong. "Kinetic study and simulation of molybdenum borides for hydrogen evolution reaction". International Journal of Advances in Applied Sciences 13, n. 3 (1 settembre 2024): 698. http://dx.doi.org/10.11591/ijaas.v13.i3.pp698-706.

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This paper presented the kinetic study of molybdenum borides via the Volmer-Heyrovsky-Tafel (V-H-T) mechanistic steps for hydrogen evolution reaction (HER). A theoretical approach was carried out to investigate the kinetic properties of several molybdenum boride materials for HER in 0.5 M H2SO4. Our findings offer definitive proof that the simulated results show that B, Mo, Mo2B, and α-MoB, proceed through V-H mechanistic steps (slower kinetics) while β-MoB and MoB2 exhibit V-H-T mechanistic steps with higher kinetics. The kinetic parameters were determined in terms of the standard rate constant parameters for the Volmer step (kV, k-V), Heyrovsky step (kH, k-H), and rate constant for the Tafel step (kT, k-T). The simulation was able to predict the overpotential at 10 mA/cm2, η10 recorded at approximately 780, 585, 480, 350, 310, and 300 mV for B, Mo, Mo2B, α-MoB, β-MoB, and MoB2 respectively. Based on these findings, the adopted mathematical model shows good coherency to the experimental findings. The simulation work provides a good numerical estimation of the characteristics of the electrocatalyst for HER. This paper successfully elucidated the reaction mechanisms (V-H-T steps) and understood the rate-limiting steps involved in the HER process on Mo-B materials.

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2

Wang, Fang, Hao Sun, Jingyu Sun, Xiujuan Jia, Yunju Zhang, Yizhen Tang, Xiumei Pan, Zhongmin Su, Lizhu Hao e Rongshun Wang. "Mechanistic and Kinetic Study of CH2O+O3Reaction". Journal of Physical Chemistry A 114, n. 10 (18 marzo 2010): 3516–22. http://dx.doi.org/10.1021/jp910754b.

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3

Sultan, Salah M., e Edmund Bishop. "Mechanistic study and kinetic determination of vitamin C". Journal of Pharmaceutical and Biomedical Analysis 8, n. 4 (gennaio 1990): 345–51. http://dx.doi.org/10.1016/0731-7085(90)80048-t.

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4

Orzeł, Łukasz, Maria Oszajca, Justyna Polaczek, Dominika Porębska, Rudi van Eldik e Grażyna Stochel. "High-Pressure Mechanistic Insight into Bioinorganic NO Chemistry". Molecules 26, n. 16 (16 agosto 2021): 4947. http://dx.doi.org/10.3390/molecules26164947.

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Pressure is one of the most important parameters controlling the kinetics of chemical reactions. The ability to combine high-pressure techniques with time-resolved spectroscopy has provided a powerful tool in the study of reaction mechanisms. This review is focused on the supporting role of high-pressure kinetic and spectroscopic methods in the exploration of nitric oxide bioinorganic chemistry. Nitric oxide and other reactive nitrogen species (RNS) are important biological mediators involved in both physiological and pathological processes. Understanding molecular mechanisms of their interactions with redox-active metal/non-metal centers in biological targets, such as cofactors, prosthetic groups, and proteins, is crucial for the improved therapy of various diseases. The present review is an attempt to demonstrate how the application of high-pressure kinetic and spectroscopic methods can add additional information, thus enabling the mechanistic interpretation of various NO bioinorganic reactions.

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Burch, Robert, Shik Chi Tsang e Ramdayal Swarnakar. "Kinetic and mechanistic study of the methane coupling reaction". Journal of the Chemical Society, Faraday Transactions 86, n. 22 (1990): 3803. http://dx.doi.org/10.1039/ft9908603803.

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Hou, Hua, e Baoshan Wang. "Mechanistic and Kinetic Study of the O + CH2OH Reaction". Journal of Physical Chemistry A 109, n. 21 (giugno 2005): 4796–803. http://dx.doi.org/10.1021/jp051189+.

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Zhang, Yunju, Jingyu Sun, Kai Chao, Hao Sun, Fang Wang, ShuWei Tang, Xiumei Pan, Jingping Zhang e Rongshun Wang. "Mechanistic and Kinetic Study of CF3CH═CH2 + OH Reaction". Journal of Physical Chemistry A 116, n. 12 (12 marzo 2012): 3172–81. http://dx.doi.org/10.1021/jp209960c.

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8

Hou, Hua, Aixiao Li, Hongyi Hu, Yuzhen Li, Hui Li e Baoshan Wang. "Mechanistic and kinetic study of the CH3CO+O2 reaction". Journal of Chemical Physics 122, n. 22 (8 giugno 2005): 224304. http://dx.doi.org/10.1063/1.1897375.

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9

Sun, Jingyu, Yizhen Tang, Hao Sun, Yaru Pan, Xiujuan Jia, Xiumei Pan e Rongshun Wang. "Mechanistic and kinetic study of the OH+C2H5CN reaction". Chemical Physics Letters 463, n. 4-6 (ottobre 2008): 315–21. http://dx.doi.org/10.1016/j.cplett.2008.08.055.

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OA, Olafadehan. "Mechanistic Kinetic Models for Catalytic Alkylation of Toluene with Methanol for Xylene Production". Petroleum & Petrochemical Engineering Journal 6, n. 3 (29 luglio 2022): 1–16. http://dx.doi.org/10.23880/ppej-16000307.

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Mechanistic kinetic models were developed for the catalytic alkylation of toluene with methanol over H-ZSM–5 coated silicon carbide (SiC) foam catalyst at atmospheric pressure in the temperature range of 623–723 K, molar methanol to toluene ratio of 2:1 and at different catalyst weight to the toluene molar flow rate in the range 0.72–5.5 kg catalyst h/kg mol toluene in a stainless-steel flow reactor fabricated to house the ceramic foam blocks coated with catalyst. The kinetic models developed for the transformation were Langmuir-Hinshelwood-Hougen-Watson (LHHW) rate expressions based on a reaction mechanism, which involved the adsorption of reactants species on the active catalyst sites, surface reaction of the adsorbed species to produce products and desorption of products from the catalyst surface, assuming same kind of active sites on the catalyst. The optimization routine of Nelder-Mead simplex method was used to estimate the inherent kinetic parameters in the proposed models. The selection of the best kinetic model amongst the rival kinetic models was based on physicochemical and thermodynamic tests and statistical analysis was employed to further validate the best model. The rate-determining step for the alkylation of toluene with methanol over H-ZSM-5 coated silicon carbide foam catalyst was found to be the surface reaction between adsorbed toluene and adsorbed methanol. Excellent agreement was obtained between the experimental rate of reaction and conversion of toluene and the model predictions, with absolute relative residuals being at most 3.8% for conversion and 3.9% for rate of reaction. The activation energies and enthalpies of adsorption were predicted, as well as, their corresponding pre-exponential factors. The results of this study can be used for sizing the alkylation reactor for xylene production and optimization studies.

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Tesi sul tema "Kinetic and mechanistic study"

1

Whyte, Lynden J. "A kinetic and mechanistic study of tropospheric reactions". Thesis, University of East Anglia, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314391.

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2

Kalinga, Shivashankar. "Peroxynitrite-induced modifications of myoglobin : a kinetic and mechanistic study /". Zürich : ETH, 2005. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16014.

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3

Siu, Tung. "Kinetic and mechanistic study of aqueous sulfide-sulfite-thiosulfate system". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape8/PQDD_0007/MQ45585.pdf.

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4

Scott, Laura-Marie. "Kinetic and mechanistic study of Lilestralis, a synthetic muguet fragrance molecule". Thesis, University of Aberdeen, 2011. http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?pid=165414.

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In the multi-step synthesis of Lilestralis, a synthetic muguet fragrance, the kinetics and mechanism of the formation of 3-(3-t-butylphenyl)-2-methylpropan-1-ol (m-LOL) and 4-(3-t-butylphenyl)-2-methylpropan-1-ol (p-LOL) from 2-methyl-3-phenylpropan-1-ol (MPP) and isobutylene using concentrated liquid phosphoric acid as a catalyst was investigated. By-products that include phosphate esters of MPP, m-LOL and p-LOL and oligomers of isobutylene were produced during this reaction and their role within the kinetics and mechanism was also investigated. When crystalline phosphoric acid is dissolved in water, it can form equilibrium polyphosphate mixtures at high acid concentrations. The phosphate species have the general formula Hn+2PnO3n+1 and consist of species such as orthophosphoric acid (H3PO4), pyrophosphoric acid (H4P2O7) and triphosphoric acid (H5P3010). The presence of polyphosphate within liquid phosphoric acid solutions used in this study was investigated using 31P NMR. To investigate the influence of water on the reaction, a number of experiments were performed using 1,4-dioxane as a solvent. This was chosen as the boiling points and density are similar to water, although it is classified as an aprotic solvent. Phosphate esters of MPP, m-LOL and p-LOL are produced as by-products and can potentially undergo hydrolysis when water is present, therefore reactions using aqueous phosphoric acid solutions may not give a true reflection of the concentration of phosphate esters produced. The use of heterogeneous catalysts was also investigated in order to improve yield and selectivity for p-LOL and m-LOL. These include acid catalysts such as solid phosphoric acid supported on Kieselguhr (SPA), sulphated zirconia and ultra stable zeolite-Y (H-USY).

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Souza, Valdir Araujo de. "Corrosion and erosion-corrosion of wc-based cermet coatings - a kinetic and mechanistic study". Thesis, Heriot-Watt University, 2004. http://hdl.handle.net/10399/318.

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6

Ahlford, Katrin. "Asymmetric transfer hydrogenation of ketones : Catalyst development and mechanistic investigation". Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-55412.

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The development of ligands derived from natural amino acids for asymmetric transfer hydrogenation (ATH) of prochiral ketones is described herein. In the first part, reductions performed in alcoholic media are examined, where it is found that amino acid-derived hydroxamic acids and thioamides, respectively, are simple and versatile ligands that in combination with [RhCp*Cl2]2 efficiently catalyze this particular transformation. Selectivities up to 97% ee of the corresponding secondary alcohols are obtained, and it is furthermore observed that the two different ligand classes, albeit based on the same amino acid scaffold, give rise to products of opposite configuration. The highly interesting enantioswitchable nature of the two abovementioned catalysts is studied in detail by mechanistic investigations. A structure/activity correlation analysis is performed, which reveals that the diverse behavior of the catalysts arise from different interactions between the ligands and the metal. Kinetic studies furthermore stress the catalyst divergence, since a difference in the rate determining step is established from initial rate measurements. In addition, rate constants are determined for each step of the overall reduction process. In the last part, catalyst development for ATH executed in water is discussed. The applicability of hydroxamic acid ligands is further extended, and catalysts based on these compounds are found to be efficient and compatible with aqueous conditions. The structurally even simpler amino acid amide is also evaluated as a ligand, and selectivities up to 90% ee are obtained in the reduction of a number of aryl alkyl ketones. The very challenging reduction of dialkyl ketones is moreover examined in the Rh-catalyzed aqueous ATH, where a modified surfactant-resembling sulfonylated diamine is used as ligand, and the reaction is carried out in the presence of SDS-micelles. A positive effect is to some extent found on the catalyst performance upon addition of phase-transfer components, especially regarding the catalytic activity in the reduction of more hydrophobic substrates.
At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: In press.

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7

Gretton, Virginia Ann. "Kinetic and mechanistic study of aquated forms of platinium (II) complexes with nucleic acid derivatives". Thesis, University of York, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.359254.

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8

Appleton, Amanda Jane. "A kinetic and mechanistic study of the liquid-phase reactions of ester-substituted alkylperoxyl radicals". Thesis, University of York, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.265560.

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9

Trummer, Martin. "The effect of solid state inclusions on the reactivity of UO2 : A kinetic and mechanistic study". Doctoral thesis, KTH, Kärnkemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33070.

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The release of radionuclides is a key process in the safety assessment of a deep geological repository for spent nuclear fuel. A large fraction of the release is assumed to be a consequence of dissolution of the fuel matrix, UO2. In this doctoral thesis, the kinetics and the mechanisms behind oxidative U(IV) dissolution were studied. The eects of solid phase inclusions mimicking the presence of fission products, and solutes mimicking expected groundwater components were also evaluated. Palladium, as a model substance for noble metal particle (fission products) inclusions, was shown to catalyze surface oxidation of U(IV), as well as reduction of U(VI). The second order rate constant for the surface reduction of U(VI) by H2was found to be on the order of 10-6 m s-1 (diusion controlled). Under 40 bar H2, 1 wt.% Pd was sufficient to suppress oxidative U(IV) dissolution in 2mM H2O2 aqueous solution. During g γirradiation under 1 bar H2, 0.1 wt.% Pd were sufficient to completely suppress oxidative dissolution. Under inert conditions, where H2 is only produced radiolytically, complete inhibition is observed for 3 wt.% Pd. The presence of Y2O3 as a model substance for trivalent fission products was found to decrease U(VI) dissolution significantly under inert, as well as reducing conditions. Based on kinetic data, it was shown that pure competition kinetics cannot explain the observed decrease. From experiments using pure oxidants it was shown that Y2O3 doping of UO2 decreases the redox reactivity. In addition, from experiments where hydroxyl radical formation from the catalytic decomposition of H2O2 was monitored, it could be concluded that doping has a minor influence on this process. On the basis of numerical simulations, the H2 concentration necessary to suppressradiolytic H2O2 production was found to increase with an increase in dose rate or HCO-3 concentration. Furthermore, the steady state concentration of H2O2 was found to be inversely proportional to the H2 pressure, and proportional to the square root of the dose rate. Fe2 diers strongly from the total reaction volume, the actual dose rate should not be converted into a homogeneous dose rate in numerical simulations.
QC 20110511

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10

Dey, Benu Kumar. "A study on metal ion complexation with a macrocyclic ligand : a thermodynamic, kinetic, and mechanistic investigation". Title page, contents and abstract only, 1991. http://web4.library.adelaide.edu.au/theses/09SM/09smd528.pdf.

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Libri sul tema "Kinetic and mechanistic study"

1

Whyte, Lynden J. A kinetic and mechanistic study of tropospheric reactions. Norwich: University of East Anglia, 1989.

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2

Siu, Tung. Kinetic and mechanistic study of aqueous sulfide-sulfite-thiosulfate system. Ottawa: National Library of Canada, 1999.

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3

Farrokhnia, A. Kinetic and mechanistic study of the reaction of chlorofluoromethanes and hydrochlorofluoromethanes with prefluorided chromia catalyst. Manchester: UMIST, 1998.

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4

Rim, Guanhe. Coupled Kinetic and Mechanistic Study of Carbonation of Silicate Materials with Tailored Transport Behaviors for CO2 Utilization. [New York, N.Y.?]: [publisher not identified], 2020.

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5

Stocker, David William. Kinetic and mechanistic studies of elementary atmospheric reactions. Birmingham: University of Birmingham, 1985.

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6

Bennett, Paul James. Kinetic and mechanistic studies of some reactions pertaining to the atmosphere. Birmingham: University of Birmingham, 1989.

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7

Priimov, Gleb Urevich. Synthesis, kinetic and mechanistic studies of substituted 2,2':6',2''- terpyridines and their metal complexes. [s.l.]: typescript, 1999.

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8

Ling, Peimeng. A kinetic study of gold ore cyanidation. Ottawa: National Library of Canada, 1994.

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9

Whittle, A. J. A structural and mechanistic study of automotive pollutioncontrol catalysts. Manchester: UMIST, 1992.

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10

Lam, Eric Chon-San. A kinetic study of the decomposition of phosphalactylthiamin. Ottawa: National Library of Canada = Bibliothèque nationale du Canada, 1993.

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Capitoli di libri sul tema "Kinetic and mechanistic study"

1

Stickel, R. E., J. M. Nicovich, S. Wang, Z. Zhao e P. H. Wine. "Kinetic and Mechanistic Study of the Reaction of Atomic Chlorine with Dimethylsulfide". In Dimethylsulphide: Oceans, Atmosphere and Climate, 243–49. Dordrecht: Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-017-1261-3_25.

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2

Hynes, A. J., e P. H. Wine. "Direct Kinetic and Mechanistic Study of the OH—Dimethyl Sulfide Reaction Under Atmospheric Conditions". In ACS Symposium Series, 133–41. Washington, DC: American Chemical Society, 1987. http://dx.doi.org/10.1021/bk-1987-0349.ch011.

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3

Abu-Omar, Mahdi M., Gregory S. Owens e Armando Durazo. "Catalytic Olefin Epoxidation and Dihydroxylation with Hydrogen Peroxide in Common Ionic Liquids: Comparative Kinetics and Mechanistic Study". In ACS Symposium Series, 277–88. Washington, DC: American Chemical Society, 2003. http://dx.doi.org/10.1021/bk-2003-0856.ch023.

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4

Chen, Linlin, Lev Klebanov, Anthony Almudevar, Christoph Proschel e Andrei Yakovlev. "A Study of the Correlation Structure of Microarray Gene Expression Data Based on Mechanistic Modeling of Cell Population Kinetics". In Statistical Modeling for Biological Systems, 47–61. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-34675-1_3.

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5

Nomura, Mamoru, Hidetaka Tobita e Kiyoshi Suzuki. "Emulsion Polymerization: Kinetic and Mechanistic Aspects". In Polymer Particles, 1–128. Berlin, Heidelberg: Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/b100116.

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6

Hartvig, Per, Joakim Tedroff, Anders Lilja, Karl Johan Lindner e Bengt Långström. "Kinetic Analysis Using Positron Emission Tomography". In Use of Mechanistic Information in Risk Assessment, 223–32. Berlin, Heidelberg: Springer Berlin Heidelberg, 1994. http://dx.doi.org/10.1007/978-3-642-78640-2_25.

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7

Charuel, C. "Alterations in Kinetic Parameters Resulting in Modification of Toxicity". In Use of Mechanistic Information in Risk Assessment, 242–49. Berlin, Heidelberg: Springer Berlin Heidelberg, 1994. http://dx.doi.org/10.1007/978-3-642-78640-2_27.

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8

Renger, G., J. Messinger e B. Hanssum. "Thermodynamic, Kinetic and Mechanistic Aspects of Photosynthetic Water Oxidation". In Current Research in Photosynthesis, 845–48. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-0511-5_195.

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9

Bakac, Andreja. "Mechanistic and Kinetic Aspects of Transition Metal Oxygen Chemistry". In Progress in Inorganic Chemistry, 267–351. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470166444.ch3.

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Raushel, Frank M., Husam M. Abu-Soud, Leisha S. Mullins, Wilson A. Francisco e Thomas O. Baldwin. "KINETIC AND MECHANISTIC INVESTIGATION OF THE BACTERIAL LUCIFERASE REACTION". In Flavins and Flavoproteins 1990, a cura di B. Curti, S. Ronchi e G. Zanetti, 273–76. Berlin, Boston: De Gruyter, 1991. http://dx.doi.org/10.1515/9783110855425-053.

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Atti di convegni sul tema "Kinetic and mechanistic study"

1

Ahubelem, N., M. Altarawneh e B. Z. Dlugogorski. "Kinetic and Mechanistic Study into Emission of HCl in Fires of PVC". In Proceedings of the Seventh International Seminar Fire and Explosion Hazards. Singapore: Research Publishing Services, 2013. http://dx.doi.org/10.3850/978-981-07-5936-0_06-04.

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FAKIh, Mariam. "Gas-phase kinetic and mechanistic study of degradation of a several of first-generation oxidation products of monoterpene by Ozone." In Goldschmidt2023. France: European Association of Geochemistry, 2023. http://dx.doi.org/10.7185/gold2023.13876.

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3

Hussain, Sadam, Xingru Wu e Ben Shiau. "Numerical Mechanistic Study of In-Situ CO2 EOR – Kinetics and Recovery Performance Analysis". In SPE Annual Technical Conference and Exhibition. SPE, 2021. http://dx.doi.org/10.2118/206292-ms.

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Abstract The success of supercritical CO2 Enhanced Oil Recovery (EOR) cannot be duplicated if the cost of CO2 transposition and processing becomes prohibitive. Research results of the in-situ CO2 EOR (ICE) approach offered a potential technology for many waterflooded stripper wells that lack access to affordable CO2 sources. Previously the ICE synergetic mechanisms were only qualitatively attributed to oil swelling and viscosity reduction due to the preferential partition of CO2 into the oleic phase. This study aims to quantify the contributions to recovery factors from several plausible mechanisms with numerical modeling and simulation. First, the urea reaction was modeled as the CO2 generating chemical decomposing to CO2 and ammonia in the reservoir conditions. The CO2 partitions into oil, which leads to the reaction continuation to generate more CO2. The resulting ammonia largely left in water may further react with certain crudes to generate surfactants, thus, decrease the oil/water interfacial tension (IFT). It is expected that the oil containing CO2 also has a lower IFT with water. The reaction kinetics under different temperatures were incorporated into the numerical model. A numerical model featuring the synergetic mechanisms was built including stoichiometry and kinetics of urea reaction, oil swelling effect, oil viscosity reduction, and IFT reduction effect on the relative permeabilities. The laboratory experiments, pore volume injection versus oil saturation were history matched for three different oils including Dodecane, Earlsboro oil, and DeepStar oil. The phase behavior was modeled with the equation of state (EOS) under different mole fractions of CO2. The reaction kinetics were also modified to history match the laboratory experiment. The estimated reduction of oil viscosity was calculated, 76% for Earlsboro oil, 91% in DeepStar oil, and 75% in dodecane oil. The oil swelling factors ranged from 1.60% to 19% in the three lab models, which translates to the recovery factor of oil. The endpoints of relative permeability were modified to account for the recovery contribution to the IFT and viscosity reduction. The impact of reaction kinetics on oil swelling and recovery factor was also determined, and they are not numerically close to reaction kinetics used in the lab cases. The matched reaction kinetics, activation energy and reaction frequency factor for the dodecane laboratory experiment were 91.80 kJ/gmol and 6.5E+09 min−1. The study concluded that the incremental recovery due to oil swelling ranges between 3.16% and 18.30%, and then from 12.91% to 41.59% is due to IFT reduction for all the cases. The relative permeability and urea reaction kinetics remained the most uncertain parameters during history matching and modeling the ICE synergetic mechanisms.

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4

Guo, Xin, Di Yang, Yi Liu e Lian Shen. "Mechanistic Study of Upper Ocean Turbulence Interacting With Surface Waves". In ASME 2010 29th International Conference on Ocean, Offshore and Arctic Engineering. ASMEDC, 2010. http://dx.doi.org/10.1115/omae2010-20613.

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We perform direct numerical simulations to simulate the interaction between surface waves and the turbulence underneath. The Navier–Stokes equations are simulated using a pseudo-spectral method in horizontal directions and a finite-difference method in vertical direction, with fully nonlinear viscous free-surface kinematic and dynamic boundary conditions at the free surface. We set up the turbulence and the waves by a random forcing method in the bulk flow and a pressure forcing method at the surface, which were recently developed by [1]. It is found that there are surface waves generated on the free surface due to the excitation by the turbulence. The surface elevation is sensitive to the effect of gravity and surface tension. In the presence of progressive waves at the free surface, the turbulent vortical structure is turned, stretched, and compressed periodically by the strain field of waves.

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5

Zhang, Kaiyi, e Guan Qin. "Mechanistic and Kinetic Study of CO₂-CH₄ Exchange Process in Methane Hydrates Using Molecular Dynamics Simulation". In SPE Europec featured at 81st EAGE Conference and Exhibition. Society of Petroleum Engineers, 2019. http://dx.doi.org/10.2118/195457-ms.

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6

Pfaendtner, Jim, Linda J. Broadbelt e Q. Jane Wang. "Strategies for Constructing Reaction Networks of Lubricant Degradation". In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-64008.

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Abstract (sommario):

Automated mechanism generation is an essential tool to be able to create mechanistic models of lubricant degradation chemistry. To date, modeling of lubricant degradation has been accomplished only through the use of lumped or pathways-style approaches. These methods have yielded important insights into major degradation pathways but lack predictive power and fail to produce some key trends in the product distribution, even qualitatively. Mechanistic models of lubricant degradation include reactivity of individual species as well as the role of secondary reactions. Such models have much to offer in terms of fundamental understanding of degradation chemistry. Furthermore, they may be exploited to directly study the effect of radical stabilizers and additives. Key results obtained include a quantitative description of the degradation of a model lubricant as well as detailed kinetic correlations for estimating rate constants. This poster presents our efforts to construct detailed reaction mechanisms of lubricant degradation. The underlying theories of automated network generation and preliminary results are presented.

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7

Thominette, F., I. Merdas e J. Verdu. "Ageing of PA 11 Pipes in CO2 Medium: A Tool to Predict Their Residual Lifetime". In ASME 2002 21st International Conference on Offshore Mechanics and Arctic Engineering. ASMEDC, 2002. http://dx.doi.org/10.1115/omae2002-28054.

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Abstract (sommario):

The study of polyamide 11 hydrolysis in acid medium has a great importance taking into account the presence of CO2 pressure in the fields. Experimentally we have put in evidence that CO2 accelerates PA 11 hydrolysis and shift the equilibrium towards high conversions. Theoretically, two mechanisms can be involved in the CO2 effect on hydrolysis: - a catalytic effect by H+ ions (acceleration of the hydrolysis reaction); - an amine scavenging by CO2 (shift of the equilibrium towards high conversion) From this mechanistic scheme we propose a kinetic model. Then, we have built a computer program allowing to made all the calculations needed in practice by the users as the average molar mass and the residual lifetime for given conditions.

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8

Milanović, Žiko, Edina Avdović, Marko Antonijević e Zoran Marković. "DIRECT SCAVENGING ACTIVITY OF 4,7-DIHYDROXYCOUMARIN DERIVATIVE TOWARDS SERIES OF CHLOROMETHYLPEROXY RADICALS". In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.462m.

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Abstract (sommario):

In this study, the mechanisms of antiradical activity of the previously synthesized 4,7- dihydroxycoumarin derivative:(E)-3-(1-((4-hydroxyphenyl)amino)ethylidene)-2,4- dioxochroman-7-yl acetate (A-4OH) according to the series of chloromethylperoxy radicals: OOCH2Cl (chloromethylperoxy), OOCHCl2 (dichloromethylperoxy) and OOCCl3 (trichloromethyl peroxy) were investigated. To assess the mechanisms of antiradical activity of A-4OH against chloromethylperoxy radicals, the following mechanistic pathways were examined: Hydrogen Atom Transfer (HAT), Single-Electron Transfer followed by Proton Transfer (SET-PT), and Radical Adduct Formation (RAF). The investigations were performed in water using sophisticated computational methods. The results of the study show that the activity against selected radicals decreases in series •OOCCl3 > •OOCHCl2 > •OOCH2Cl. The results of thermodynamic and kinetic parameters indicate that A-4OH inactivates selected radicals via the HAT mechanism.

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9

Fathy, Ahmed, Anas M. Hassan, Mohammad B. Abdullah, Emad W. Al-Shalabi, Fabio Bordeaux Rego, Mojdeh Delshad e Kamy Sepehrnoori. "Numerical Study on Tackling Microbial Reservoir Souring During Engineered Water Injection". In SPE Improved Oil Recovery Conference. SPE, 2024. http://dx.doi.org/10.2118/218236-ms.

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Abstract (sommario):

Abstract Sulfate-reducing bacteria (SRB) activity in reservoirs causes several challenges related to reservoir souring during waterflooding. Sulfate removal units are utilized as a souring treatment solution; however, these units are expensive, and the discussion becomes more relevant when using engineering water injection (EWI) and its related benefits. In the present study, a biochemical numerical model was developed to capture a laboratory continuous up-flow packed-bed bioreactor testing using suitable microbial growth and metabolite production kinetic models. The capabilities of modeling microbial souring treatments at the laboratory and field scales during EWI were explored in this study. We employed a reservoir simulator model with a fairly simple but metabolically accurate description of competing bacterial kinetic processes. The proposed model captured the detailed mechanistic examinations of SRB and NR-SOB activities in a laboratory bioreactor alongside predicting the impacts of different influential parameters on SRB growth at a field scale model. In the absence of detailed data, the findings appear to be compatible with established characteristics of microbial growth. The results showed that the developed 1D model was successful in history matching the increase in the generated H2S at the end of SRB growth duration in the bioreactor laboratory experiment. Moreover, the treatment was deemed successful since nitrate-reducing sulfide oxidizing bacteria (NR-SOB) commenced to grow as the nitrate was injected gradually. This resulted in complete mitigation of the H2S generated supported by the NR-SOB oxidation equation. The 1D model was tuned by division factor and reaction rate constant to match better the experimental data for H2S and H2SO4 concentrations’ change. For the 3D field-scale model, the findings showed that temperature reduction from mixing between injected and formation waters triggered H2S generation reaction and accumulation at the injector. Subsequently, it was observed that the front was moving till a breakthrough at the injector after almost 5 months where it stabilized for three months and then sharply dropped as most of the volatile fatty acid (VFA) was consumed limiting the further generation of H2S. Furthermore, SRB in the developed reservoir model seems to be more active at an optimum injected water temperature of 40 °C. Moreover, when engineered water was injected in a heterogeneous system, the generated H2S and souring onset were spiked by 2 times as opposed to that of the homogeneous system, attributed to better mixing of the engineered water injected and the formation water. This study accounts for SRB generation as well as heterogeneity and injected water temperature implications on H2S generated by engineered water injection within a unified biogeochemical model. This approach offers a straightforward yet comprehensive workflow for predicting and managing reservoir souring. By addressing fundamental mechanisms often overlooked, the proposed method brings a practical advancement to field operations and broadens the understanding of reservoir management and engineered water injection methods.

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10

Bak, Bendegúz Dezső, e Tamás Kalmár-Nagy. "Energy Transfer in a Linear Turbulence Model". In ASME 2018 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/detc2018-85811.

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Abstract (sommario):

Energy transfer is present in many natural and engineering systems which include different scales. It is important to study the energy cascade (which refers to the energy transfer among the different scales) of such systems. A well-known example is turbulent flow in which the kinetic energy of large vortices is transferred to smaller ones. Below a threshold vortex scale the energy is dissipated due to viscous friction. We introduce a mechanistic model of turbulence which consists of masses connected by springs arranged in a binary tree structure. To represent the various scales, the masses are gradually decreased in lower levels. The bottom level of the model contains dampers to provide dissipation. We define the energy spectrum of the model as the fraction of the total energy stored in each level. A simple method is provided to calculate this spectrum in the asymptotic limit, and the spectra of systems having different stiffness distributions are calculated. We find the stiffness distribution for which the energy spectrum has the same scaling exponent (−5/3) as the Kolmogorov spectrum of 3D homogeneous, isotropic turbulence.

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Rapporti di organizzazioni sul tema "Kinetic and mechanistic study"

1

Gupta, Malancha. Kinetic and Mechanistic Study of Vapor-Phase Free Radical Polymerization onto Liquid Surfaces. Office of Scientific and Technical Information (OSTI), dicembre 2017. http://dx.doi.org/10.2172/1436439.

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2

Lew, S., M. Flytzani-Stephanopoulos e A. F. Sarofim. Mechanistic and kinetic studies of high-temperature coal gas desulfurization sorbents. Office of Scientific and Technical Information (OSTI), novembre 1990. http://dx.doi.org/10.2172/6166792.

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3

Lew, S., M. Flytzani-Stephanopoulos e A. Sarofim. Mechanistic and kinetic studies of high-temperature coal gas desulfurization sorbents. Office of Scientific and Technical Information (OSTI), ottobre 1991. http://dx.doi.org/10.2172/6253181.

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4

Lew, S., M. Flytzani-Stephanopoulos e A. Sarofim. Mechanistic and kinetic studies of high-temperature coal gas desulfurization sorbents. Office of Scientific and Technical Information (OSTI), ottobre 1989. http://dx.doi.org/10.2172/5394979.

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5

Lew, S., M. Flytzani-Stephanopoulos e A. Sarofim. Mechanistic and kinetic studies of high-temperature coal gas desulfurization sorbents. Office of Scientific and Technical Information (OSTI), luglio 1990. http://dx.doi.org/10.2172/7092766.

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6

Flytzani-Stephanopoulos, M., S. Lew e A. Sarofim. Mechanistic and kinetic studies of high-temperature coal gas desulfurization sorbents. Office of Scientific and Technical Information (OSTI), febbraio 1991. http://dx.doi.org/10.2172/6144204.

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7

Mills, Michael J. Microstructure and Mechanistic Study of Creep in Titanium Alloys. Fort Belvoir, VA: Defense Technical Information Center, aprile 2002. http://dx.doi.org/10.21236/ada402603.

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8

Lew, S., M. Flytzani-Stephanopoulos e A. F. Sarofim. Mechanistic and kinetic studies of high-temperature coal gas desulfurization sorbents. Final report, July 1988--July 1991. Office of Scientific and Technical Information (OSTI), ottobre 1991. http://dx.doi.org/10.2172/10103205.

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9

Daneal, Michael E. Kinetic Energy Penetrator Long Term Strategy Study. Fort Belvoir, VA: Defense Technical Information Center, luglio 1990. http://dx.doi.org/10.21236/ada396454.

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10

Mo, Renee T. Atomic-Scale Mechanistic Study of Iodine/Alcohol Passivated Si(100). Office of Scientific and Technical Information (OSTI), settembre 1999. http://dx.doi.org/10.2172/763809.

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