Gotowe bibliografie tematyczne / Dissociation modeling

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Gotowa bibliografia na temat „Dissociation modeling”

Autor: Grafiati

Data publikacji: 6 września 2023

Data aktualizacji: 19 lipca 2025

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Artykuły w czasopismach na temat "Dissociation modeling"

Kulla, Patricia, Tina Braun, Tim Reichenberger, and Joachim Kruse. "Researching Shame, Dissociation, and Their Relationship Using Latent Change Modeling." Journal of Experimental Psychopathology 14, no. 2 (2023): 204380872311627. http://dx.doi.org/10.1177/20438087231162756.

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Shame and dissociation play pivotal roles in the pathogenesis and treatment of (complex) post-traumatic stress disorder. However, the causal relationship between these two symptoms remains unclear. We tested the association between state shame and state dissociation in 249 participants (Mage = 27.55; SDage = 8.74; 60.24% female; 84.7% no mental illness). After completing questionnaires (trait shame and dissociation, trauma history), participants were randomly allocated to an imaginative shame or dissociation induction group, and changes in state shame and dissociation were measured. The data were analyzed using latent change score modeling. We found significant changes in both state shame and dissociation, with an isolated change of state shame in the shame induction group but changes in both shame and dissociation in the dissociation induction group. Thus, state shame and dissociation correlated only with the induction of dissociation. We found an effect of trait variables only on state dissociation and no effect of trauma history on state variables. The interaction between shame and dissociation remains complex and is only partially understood. Our study adds to research supporting the assumption that dissociation leads to shame. In addition, in experimental psychopathology approaches, imaginative procedures seem more suitable for studying shame than for studying dissociative symptoms.

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Bellezza, Francis S. "Modeling Guessing." Zeitschrift für Psychologie / Journal of Psychology 217, no. 3 (2009): 125–35. http://dx.doi.org/10.1027/0044-3409.217.3.125.

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Multinomial processing-tree modeling has had a major impact on process-dissociation theory. Buchner, Erdfelder, and Vaterrodt-Plünnecke (1995) added guessing parameters to the original model of Jacoby (1991) and created a class of process-dissociation models. Furthermore, Erfelder and Buchner (1998) formulated criterion values of the dual-process signal-detection model ( Yonelinas, 1994 ) as multinomial parameters. Buchner, Erdfelder, Steffens, and Martensen (1997) suggested a new approach by proposing a multinomial source-monitoring model for process-dissociation data. Two experiments described here demonstrated that dual-process signal-detection theory must assume different levels of familiarity in inclusion and exclusion tests. Similarly, in some cases the source-monitoring model must assume different levels of recognition guessing in the two tests. Reasons are given for preferring the source-monitoring model.

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Zaporozhets, E. P., and N. A. Shostak. "Mathematical modeling of some features of gas hydrates dissociation." Proceedings of the Voronezh State University of Engineering Technologies 80, no. 2 (2018): 313–22. http://dx.doi.org/10.20914/2310-1202-2018-2-313-322.

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In the modern oil and gas industry, specialists often have to solve multifaceted problems associated with processes of dissociation of technogenic and natural gas hydrates. Known methods of calculation and dissociation studies mainly describe this process with the supply to heat hydrate. However, when using the method of pressure reduction for dissociation, hydrate metastability states are manifested - self-preservation and conservation effects, discovered by Russian and foreign researchers. Available in the literature descriptions of the effects of metastability were obtained as a result of experiments with hydrates from one-component gases and for specific thermobaric conditions. The existing dependencies for some hydrate systems do not apply to others, so that their direct application in solving practical problems, for example, with the extraction of natural gas or the elimination of man-made hydrates in a wide range of thermobaric conditions, is difficult. Therefore, the creation of a method for calculating the main parameters of the dissociation of hydrates from multicomponent gases is relevant. The article presents the developed physico-mathematical model of the features of hydrate dissociation process under isothermal pressure decrease of its environment. With the help of these models, the parameters of the hydrate dissociation process, including manifestations of their metastability states, are calculated. The mathematical dependencies connecting the parameters of the hydration dissociation process with the current parameters of the medium, as well as with the thermobaric conditions of the process of their formation (i.e. with their "history") can be used to solve practical problems of ensuring reliability and continuity of functioning systems of oil and gas industry. In addition, the obtained dependences can be used to develop promising reserves of hydrocarbons that are in the hydrate state in the depths and bottom sediments of the continental shelves, as well as to intensify oil and gas production using hydrate technologies.

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Hueber, Amandine, Yves Gimbert, Geoffrey Langevin, et al. "Identification of bacterial lipo-amino acids: origin of regenerated fatty acid carboxylate from dissociation of lipo-glutamate anion." Amino Acids 54, no. 2 (2022): 241–50. http://dx.doi.org/10.1007/s00726-021-03109-1.

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AbstractThe identification of bacterial metabolites produced by the microbiota is a key point to understand its role in human health. Among them, lipo-amino acids (LpAA), which are able to cross the epithelial barrier and to act on the host, are poorly identified. Structural elucidation of few of them was performed by high-resolution tandem mass spectrometry based on electrospray combined with selective ion dissociations reach by collision-induced dissociation (CID). The negative ions were used for their advantages of yielding only few fragment ions sufficient to specify each part of LpAA with sensitivity. To find specific processes that help structural assignment, the negative ion dissociations have been scrutinized for an LpAA: the N-palmitoyl acyl group linked to glutamic acid (C16Glu). The singular behavior of [C16Glu-H]¯ towards CID showed tenth product ions, eight were described by expected fragment ions. In contrast, instead of the expected product ions due to CONH-CH bond cleavage, an abundant complementary dehydrated glutamic acid and fatty acid anion pair were observed. Specific to glutamic moiety, they were formed by a stepwise dissociation via molecular isomerization through ion–dipole formation prior to dissociation. This complex dissociated by partner splitting either directly or after inter-partner proton transfer. By this pathway, surprising regeneration of deprotonated fatty acid takes place. Such regeneration is comparable to that occurred from dissociation to peptides containing acid amino-acid. Modeling allow to confirm the proposed mechanisms explaining the unexpected behavior of this glutamate conjugate.

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Liu, Zhiying, Qianghui Xu, Junyu Yang, and Lin Shi. "Pore-Scale Modeling of Methane Hydrate Dissociation Using a Multiphase Micro-Continuum Framework." Energies 16, no. 22 (2023): 7599. http://dx.doi.org/10.3390/en16227599.

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The development of methane hydrate extraction technology remains constrained due to the limited physical understanding of hydrate dissociation dynamics. While recent breakthroughs in pore-scale visualization techniques offer intuitive insights into the dissociation process, obtaining a profound grasp of the underlying mechanisms necessitates more than mere experimental observations. In this research, we introduce a two-phase micro-continuum model that facilitates the numerical simulation of methane hydrate dissociation at both single- and multiscale levels. We employed this numerical model to simulate microfluidic experiments and determined the kinetic parameters of methane hydrate dissociation based on experimental data under various dissociation scenarios. The simulations, once calibrated, correspond closely to experimental results. By comprehensively comparing the simulated results with experimental data, the rate constant and the effective diffusion coefficient were reliably determined to be kd = 1.5 × 108 kmol2/(J·s·m2) and Dl = 0.8 × 10−7 m2/s, respectively. Notably, the multiscale model not only matches the precision of the single-scale model but also presents considerable promise for streamlining the simulation of hydrate dissociation across multiscale porous media. Moreover, we contrast hydrate dissociation under isothermal versus adiabatic conditions, wherein the dissociation rate is significantly reduced under adiabatic conditions due to the shifted thermodynamic condition. This comparison highlights the disparities between microfluidic experiments and real-world extraction environments.

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Schafer, Lothar, A. A. Ischenko, Yu A. Zhabanov, A. A. Otlyotov, and G. V. Girichev. "PHOTODISSOCIATION DYNAMICS OF SPATIALLY ALIGNED MOLECULES BY TIME-RESOLVED ELECTRON DIFFRACTION." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 60, no. 3 (2017): 4. http://dx.doi.org/10.6060/tcct.2017603.5551.

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The anisotropic ensembles of laser-excited molecules can be formed, for example, under the action of fs pulses of polarized laser radiation. It was theoretically predicted that the electron diffraction pattern from aligned molecules in the gas phase allows determining not only internuclear distances but also valence angles that is 3D molecular structure. In the current article, we propose the basic elements of the theory that can be employed for analyze of time-resolved electron diffraction (TRED) data obtained from oriented/aligned laser-excited molecules. This formalism is applicable to dissociative processes and to nuclear dynamics studies of photo dissociation studies. The theory is illustrated by modeling the diffraction intensities of photo generated dissociation of ICN molecules. The time-dependent intensities of the molecular scattering and the corresponding radial distribution functions of the internuclear distances at the processes of the photo dissociation of ICN were calculated.Based on model calculations presented in this article we conclude that TRED method provides the principal possibility of study of coherent dissociation dynamics for real scale of time which is essentially less than the electron pulse duration of 300 fs, which is achieved at present in a number of TRED experiments. The results obtained were compared with our previous modeling studies of randomly oriented and diatomic aligned molecular ensembles.Forcitation:Schafer L., Ischenko A.A., Zhabanov Yu.A., Otlyotov A.A., Girichev G.V. Photodissociation dynamics of spatially alig-ned molecules by time-resolved electron diffraction. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 3. P. 4-14.

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Musakaev, N. G., S. L. Borodin, and D. S. Belskikh. "MATHEMATICAL MODELING OF HEATED GAS DISSOCIATION PROCESS INTO THE RESERVOIR SATURATED WITH METHANE AND ITS HYDRATE." Oil and Gas Studies, no. 4 (August 30, 2018): 68–74. http://dx.doi.org/10.31660/0445-0108-2018-4-68-74.

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The article presents the mathematical modeling of heated gas dissociation process into the reservoir saturated with methane and its hydrate. We studied how different factors has affected the dissociation process. The article shows that the gas hydrate dissociation in porous medium originates on a frontal border during the injection of heated gas.

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Ziółkowski, Marcin, Anna Vikár, Maricris Lodriguito Mayes, Ákos Bencsura, György Lendvay, and George C. Schatz. "Modeling the electron-impact dissociation of methane." Journal of Chemical Physics 137, no. 22 (2012): 22A510. http://dx.doi.org/10.1063/1.4733706.

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Rodgers, M. T., Kent M. Ervin, and P. B. Armentrout. "Statistical modeling of collision-induced dissociation thresholds." Journal of Chemical Physics 106, no. 11 (1997): 4499–508. http://dx.doi.org/10.1063/1.473494.

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Brübach, Lucas, Daniel Hodonj, Linus Biffar, and Peter Pfeifer. "Detailed Kinetic Modeling of CO2-Based Fischer–Tropsch Synthesis." Catalysts 12, no. 6 (2022): 630. http://dx.doi.org/10.3390/catal12060630.

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The direct hydrogenation of CO2 to long-chain hydrocarbons, so called CO2-based Fischer–Tropsch synthesis (FTS), is a viable future production route for various hydrocarbons used in the chemical industry or fuel applications. The detailed modeling of the reactant consumption and product distribution is very important for further process improvements but has gained only limited attention so far. We adapted proven modeling approaches from the traditional FTS and developed a detailed kinetic model for the CO2-FTS based on experiments with an Fe based catalyst in a lab-scale tubular reactor. The model is based on a direct CO2 dissociation mechanism for the reverse water gas shift and the alkyl mechanism with an H-assisted CO dissociation step for the FTS. The model is able to predict the reactant consumption, as well as the hydrocarbon distribution, reliably within the experimental range studied (10 bar, 280–320 °C, 900–120,000 mLN h−1 g−1 and H2/CO2 molar inlet ratios of 2–4) and demonstrates the applicability of traditional FTS models for the CO2-based synthesis. Peculiarities of the fractions of individual hydrocarbon classes (1-alkenes, n-alkanes, and iso-alkenes) are accounted for with chain-length-dependent kinetic parameters for branching and dissociative desorption. However, the reliable modeling of class fractions for high carbon number products (>C12) remains a challenge not only from a modeling perspective but also from product collection and analysis.

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Rozprawy doktorskie na temat "Dissociation modeling"

Guangliang, Chen. "The Dissociation of Metalloporphyrin Anions." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32517.

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ESI-MS spectra of Ni(II), Co(III), Mg(III), and Fe(II) porphyrin solutions in methanol show porphyrin monomer species with different charge states, such as [Ni(II)TPPS+H]3-, [Co(III)TPPS]3-, [Mn(III)TPPS]3-, [Mn(III)TPPS+H]2-, [Fe(II)TPPS+H]3-, and [Fe(II)TPPS+2H]2- ions. Collision-induced dissociation (CID) of these monomer species produced primarily losses of neutral SO3 and SO2. The mechanisms, in which these dissociation pathways took place, were investigated by the means of DFT calculations of the corresponding dissociation of neutral and ionized benzenesulfonate (B3-LYP/6-31+G(2d, p) level) and porphyrin monomer (B3-LYP/6-31+G(2d, p)+LANL2DZ//PM7 level). RRKM fitting of the CID breakdown curves showed that the activation energies of the reactions that experience a loss of SO2 from [Co(III)TPPS]3- and [Mn(III)TPPS]3- were similar, but of a lower magnitude than those for a loss of SO3. On the other hand, for [Ni(II)TPPS+H]3- and [Fe(II)TPPS+2H]2-, the activation energies of the reaction leading to a loss of SO2 were also similar, but this time were larger than those leading to SO3 loss. These results are consistent with a mechanism by which the SO2 loss starts with -C6H4SO3-, while the SO3 loss has to begin with -C6H4SO3H. To lose this SO3, extra energy is required for [Co(III)TPPS]3- and [Mn(III)TPPS]3- in order for them to overcome the barrier of H transfer from the porphyrin ring to -SO3-, but this is irrelevant when it comes to [Ni(II)TPPS+H]3- and [Fe(II)TPPS+2H]2- since the C6H4SO3H moiety already exists. In addition, the reaction of [Fe(II)TPPS+H]3- losing H leads to a unique dissociation mechanism.

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Stevens, William R. Baer Tomas. "Modeling of complex ionic dissociation reactions observed by TPEPICO spectroscopy." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2010. http://dc.lib.unc.edu/u?/etd,2947.

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Thesis (Ph. D.)--University of North Carolina at Chapel Hill, 2010.<br>Title from electronic title page (viewed Jun. 23, 2010). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.

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Seffernick, Justin T. "In silico Modeling of Proteins using Surface-Induced Dissociation and Intrinsic Disorder." The Ohio State University, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu1618224430617038.

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Schunk, Lothar Oliver. "Solar thermal dissociation of zinc oxide : reaction kinetics, reactor design, experimentation, and modeling /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=18041.

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Baco, Sindi. "Kinetic modeling for levulinic acid esterification in gamma-Valerolactone taking into account acid dissociation." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2021.

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The first goal of this work is to demonstrate that using an aprotic polar solvent, such as γ- valerolactone instead of a protic polar solvent (i.e. ethanol, water), increases the yield of the esterification reaction of levulinic acid with ethanol, in presence of an acid catalyst. In fact, it is believed that an aprotic polar solvent can improve the catalytic activity of protons. The second goal is to study the influence of the variation of some parameters on the mentioned reaction. This was done by structuring the work in two sections: experimental and modelling. In the first section, two kinetic experiments were performed: one in presence of ethanol as solvent and one in presence of γ-valerolactone solvent, in order to achieve the first goal. After, different kinetic experiments were conducted, varying the process variables (i.e., temperature, catalyst concentration, molar ratio between reactants) in turn, in order to investigate their influence on the product’s yield. All experiments were performed in a batch custom reactor under isoperibolic and isobaric conditions and using γ-valerolactone as solvent. In the second section, the experimental data obtained were used in the modelling. Since the dissociation of all acids present in the esterification system was considered, an algebraic equation for the proton concentration was obtained and solved simultaneously with the differential equations (ODE) describing the molar balances. In this way, kinetic and thermodynamic parameters have been estimated.

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Heiber, Michael C. "Dynamic Monte Carlo Modeling of Exciton Dissociation and Geminate Recombination in Organic Solar Cells." University of Akron / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=akron1353092083.

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Galper, Daniel I. "Bulimic Symptomatology in College Women: To What Degree are Hypnotizability, Dissociation, and Absorption of Relevance?" Diss., Virginia Tech, 1999. http://hdl.handle.net/10919/26811.

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Bulimia is often viewed as an extreme expression of eating concerns and body image disturbances that afflicts many adolescent and adult women. The cognitive strategies employed by individuals to inhibit eating and facilitate bingeing and purging are thought to include disattending internal sensations of hunger and satiety while sustaining attention on food, distorted beliefs, and interoceptive experiences (e.g., Heatherton & Baumeister, 1991). To the extent that these attentional and perceptual shifts mediate bulimic symptomatology, individuals with bulimic tendencies should exhibit certain cognitive attributes. Because hypnotizability, dissociation, and absorption have each been invoked (either directly or indirectly) as explanatory constructs for clinical and subclinical bulimia, the present study evaluated the absolute and relative effects of these factors on bulimic symptomatology in a large sample of undergraduate women (N = 309) using structural equation modeling. Following 2 assessments of hypnotic susceptibility (Harvard Group Scale of Hypnotic Susceptibility, Form A [Shor & Orne, 1962] & Group Stanford Hypnotic Susceptibility Scale, Form C [Crawford & Allen, 1982]), participants completed measures of eating disorder symptomatology (Eating Disorders Inventory-2 [Garner, 1991]; Three Factor Eating Questionnaire [Stunkard & Messick, 1985]), dissociation (Dissociative Experiences Scale [Carlson & Putnam, 1986]; Dissociation Questionnaire [Vanderlinden et al., 1993]), and absorption (Tellegen Absorption Scale [Tellegen & Atkinson, 1974]; Differential Attentional Processes Inventory [Crawford, Brown, & Moon, 1993; Grumbles & Crawford, 1981]). A final model including the latent constructs Hypnotizability, Dissociation, Absorption, and Bulimic Symptomatology provided a very good fit to the data (X 2 (58, N = 309) = 31.09, NFI = .932, CFI = .967, & RMSEA = .053). As hypothesized, dissociation was found to a have moderate effect (Standardized coefficient = .32, p < .01) on Bulimic Symptomatology when controlling for Hypnotizability and Absorption. Moreover, contrary to past research, the path between Hypnotizability and Bulimic Symptomatology and the path between Absorption and Bulimic Symptomatology were not significant. Based on these finding, we can now speak with increased confidence of a meaningful link between dissociation and the continuum of bulimic symptomatology. A pathological dissociative style appears to contribute to the development of bulimia.<br>Ph. D.

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Mohamed, Sabria Emamer Mabruk. "Comparing CID Dissociation of PAH Ions with iPEPICO: Implications for the RRKM Modeling of CID Breakdown Diagrams." Thesis, Université d'Ottawa / University of Ottawa, 2016. http://hdl.handle.net/10393/35073.

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In the last several decades, polycyclic aromatic hydrocarbons (PAHs) have been the subject of extensive investigation due to their presumed abundance in the interstellar medium (ISM). My thesis concentrated on investigating the dissociation of ionized PAH molecules in the gas phase under similar conditions of the ISM. The twelve PAHs studied were naphthalene (NAP), anthracene (ANT), phenanthrene (PHN), cyclopenta[d,e,f] phenanthrene (CYC), pyrene (PYR), fluoranthene (FLN), perylene (PER) and coronene (COR). In addition, two dihydro PAHs were studied to examine potential intermediates in H2 catalysis, 1,2-dihydronaphthalene (DHN) and 9,10-dihydrophenanthrene (DHP), and two stabilized fragments of PAHs, acenaphthylene (ACE), fluorene-H (FLU). These ions were studied using atmospheric pressure chemical ionization (APCI) to generate the ions and the fragmentation was produced by collision-induced dissociation (CID). The CID experiments were done at different lab frame collision energies to produce breakdown curves for all fragments in each molecule. These curves were fitted by using Rice – Ramsperger-Kassel- Marcus (RRKM) theory to derive the activation energy (E0) at 0K and the entropy of activation (∆‡ S) for each reaction. The primary dissociation channel observed was H loss and this fragmentation channel was a common fragment to all PAHs molecules studied. Also, there were other fragments (CH3, C2H2, C4H2) observed in all of these molecules studied except perylene and coronene. The final step in this project was to compare these results with results derived from imaging photoelectron photoion coincidence spectroscopy (iPEPICO) reported by West and co-workers in order to determine the suitability of the APCI-CID technique for deriving reliable kinetic parameters for this class of ions.

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Suriano, Antonio. "Quantum mechanical modeling of the chemical reactivity of metal surfaces: two case studies involving water formation and dissociation." Doctoral thesis, SISSA, 2007. http://hdl.handle.net/20.500.11767/3954.

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In the first chapter we present numerical methods to describe termally activated processes and particularly the nudged elastic band method (NEB) to find minimum energy paths (MEPs) on potential energy surface (PES). In the second chapter we study a case that demonstrates by means of ab-initio calculations that steps are more reactive than plain surfaces. Water dissociation activation barrier is computed lower on stepped Pt(211) and Pt(311) surfaces respect to clean Pt(111) surface. In the third chapter we investigate water formation on Rhodium surface at high oxygen coverage with the aim to explain an interesting experiment performed at ELETTRA - Trieste. In the appendix A we make a brief discussion about density functionals and their drawbacks in correctly describing chemical reactions. In the appendix B we briefly describe a parallel work of development and code maintenance of PWSCF code of suite ESPRESSO [24] with the purpose of adding exact exchange and hybrid functionals to the code.

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Lee, Hong-Guann. "Mechanistic studies of cocrystal dissolution behavior." Diss., University of Iowa, 2015. https://ir.uiowa.edu/etd/5548.

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The objective of this study is to investigate cocrystal solubility and dissolution behavior to elucidate the factors affecting these processes in various media. Six cocrystals with xanthines (theophylline (THP), caffeine (CAF) and theobromine (THB)) were prepared and characterized by powder X-ray diffraction and thermal methods. Two cocrystals (CAFCA I and THBSA) are new solids and their crystal structures were determined by single crystal X-ray diffraction. Cocrystal solubility behavior depended on the dissolving complex solubility and its dissociation behavior in solution. Two THP cocrystals - one with acetaminophen (ACE) and one with citric acid (CA) created different degrees of free THP supersaturation in solubility and dissolution studies. High transient THP supersaturation caused almost immediate THP hydrate crystallization from THPCAH and led to non-congruent solubility behavior. Such behavior was not observed with the ACETHP because free THP supersaturation was not sufficient to induce rapid crystallization but did so over longer equilibration times. Three salicylic acid (SA) cocrystals with xanthines (THP, CAF, and THB) were prepared; two (THPSA and CAFSA) had low aqueous solubility compared to their pure components and one (THBSA) had higher solubility. Both cocrystal components in these cocrystals produced higher solubility/dissolution rates in alkaline media due to ionization. Also, at higher pH, THB precipitated from THBSA solutions because of higher THB supersaturation under alkaline conditions. Caffeine (CAF) and theophylline (THP) both form cocrystals with citric acid (CA) which is a highly water-soluble cocrystal former. Both CAFCA Form I and II solubility and dissolution behavior were studied. THPCAH exhibited non-congruent dissolution because of rapid precipitation of THP hydrate on the dissolving cocrystal surface. CAFCA exhibited congruent dissolution because it did not produce sufficient supersaturation to precipitate CAF hydrate during dissolution. CA cocrystals also have the unusual behavior of high viscosities produced in the dissolution boundary layer due to CA’s high solubility. These viscosities alter diffusion coefficients which reduce dissolution rates from that expected based purely on solubility. To further understand cocrystal dissolution, a diffusion-convection-reaction (DCR) model was developed to predict cocrystal dissolution rates in various media. This model predicted concentration profiles of all species (complex, free components and reactive species) in the diffusion layer of a rotating disk intrinsic dissolution system. Predicted dissolution rates had varying degrees of agreement with experimental data depending on the cocrystal model and the medium into which the cocrystal dissolved.

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Książki na temat "Dissociation modeling"

Harvey, Jonelle. Modelling the Dissociation Dynamics and Threshold Photoelectron Spectra of Small Halogenated Molecules. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-02976-4.

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Harvey, Jonelle. Modelling the Dissociation Dynamics and Threshold Photoelectron Spectra of Small Halogenated Molecules. Springer London, Limited, 2013.

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Harvey, Jonelle. Modelling the Dissociation Dynamics and Threshold Photoelectron Spectra of Small Halogenated Molecules. Springer, 2013.

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Harvey, Jonelle. Modelling the Dissociation Dynamics and Threshold Photoelectron Spectra of Small Halogenated Molecules. Springer, 2016.

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Części książek na temat "Dissociation modeling"

Gadoum, Abdelatif, Djilali Benyoucef, and Mohamed Habib Allah Lahoual. "1-D Fluid Modeling of Methane Dissociation in Radiofrequency Capacitively Coupled Plasma." In Renewable Energy for Smart and Sustainable Cities. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-030-04789-4_55.

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Svandal, A., B. Kvamme, L. Granasy, and T. Pusztai. "Modeling the dissociation of carbon dioxide and methane hydrate using the Phase Field Theory." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-129.

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Gong, Shanggui, Jörn Peckmann, and Dong Feng. "Stable Isotope Signatures of Authigenic Minerals from Methane Seeps." In South China Sea Seeps. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-1494-4_9.

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AbstractAuthigenic minerals forming at marine seeps constitute an excellent archive of past methane seepage and biogeochemical processes. Over the past two decades, authigenic carbonate and sulfur-bearing minerals from methane seeps of the South China Sea (SCS) have been widely investigated, providing insight into fluid sources and seepage dynamics and facilitating the establishment of geochemical proxies to trace sulfate-driven anaerobic oxidation of methane (SD-AOM). Authigenic carbonates from all seep sites in the SCS commonly exhibit low δ13C and high δ18O values, confirming the incorporation of methane-derived carbon and oxygen from a pore water pool probably affected by gas hydrate dissociation. Pyrite is a common authigenic mineral at methane seeps, also forming at low methane flux where authigenic carbonate tends to be absent. The identification of methane seepage and SD-AOM activity consequently benefited from the advancement of sulfur isotope geochemistry, particularly from in situ measurements of δ34Spyrite values using nanoSIMS and multiple sulfur isotopes. Quantification of carbon and sulfur fluxes in the course of SD-AOM in modern and ancient marine sedimentary environments remains challenging, highlighting the need for more field-based research and modeling work. Furthermore, other elemental cycles and biogeochemical processes at methane seeps archived in authigenic minerals, such as nitrogen-based metabolisms, remain largely unknown. We highlight that SCS seeps are fascinating natural laboratories to better understand methane-driven biogeochemical processes and their signatures in authigenic minerals, representing a rewarding but also challenging object of research in the field of geomicrobiology.

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Lyabakh, Katherine G., and Irina N. Mankovskaya. "Computer Modeling of Relationship Between Critical PVO2, VO2max and Blood Supply of Skeletal Muscle at Working with a Right-Shifted Blood O2 Dissociation Curve." In Oxygen Transport to Tissue XXIV. Springer US, 2003. http://dx.doi.org/10.1007/978-1-4615-0075-9_28.

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Miklavc, Adolf, and Darko Kocjan. "Drug-receptor dissociation time: Its dependence on the structure." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_53.

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Durup, Jean, and Fabienne Alary. "Molecular Dynamics Study of the Dissociation of an Antigen—Antibody Complex in Solution." In Modelling of Biomolecular Structures and Mechanisms. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0497-5_14.

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Kocjana, Darko, and Adolf Miklavc. "Conformational analysis of some fentanyl derivatives in relation to the drug-receptor dissociation rate." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_107.

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Gross, Axel, and Matthias Scheffler. "Steering and Isotope Effects in the Dissociative Adsorption of H2/Pd(100)." In Frontiers in Materials Modelling and Design. Springer Berlin Heidelberg, 1998. http://dx.doi.org/10.1007/978-3-642-80478-6_32.

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Josyula, E., and W. F. Bailey. "Modelling dissociation in hypersonic blunt body and nozzle flows in thermochemical nonequilibrium." In Shock Waves. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-85168-4_105.

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"Association and Dissociation Kinetics." In Geochemical and Biogeochemical Reaction Modeling, 3rd ed. Cambridge University Press, 2021. http://dx.doi.org/10.1017/9781108807005.026.

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Streszczenia konferencji na temat "Dissociation modeling"

Engelhardt, G. R., and D. D. Macdonald. "Modeling Corrosion Fatigue Crack Propagation." In CORROSION 2001. NACE International, 2001. https://doi.org/10.5006/c2001-01115.

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Abstract A mathematical model is proposed for modeling the chemistry and the potential distribution in a corrosion fatigue crack, along with the crack propagation rate, in sensitized stainless steel in boiling water reactor (BWR) coolant environments. Mass transport by diffusion, ion migration, and convection (due to movement of crack walls) was considered. Anodic and cathodic processes, hydrolysis, oxide solubility, and water dissociation are included in the model. The model takes into account oxygen transport and depletion in the crack and transport processes in the external environment, and it recognizes the fact that the specific rate (rate per unit area) of metal dissolution at the crack tip surface is well above that on the crack sides. We show that the pumping effect induced by fatigue influences the concentration and potential distributions within the crack and crack propagation rate.

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Yang, Mei, Xiaolan Wang, and Richard D. Sisson. "Modeling the Gas Nitriding Process for Steels." In HT 2013, edited by B. Lynn Ferguson. ASM International, 2013. https://doi.org/10.31399/asm.cp.ht2013p0166.

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Abstract This paper describes the development of a simulation program to model gas nitriding processes for steels and replace traditional trial-and-error methods that are expensive, time-consuming, and often inaccurate. The authors introduce a compound layer growth model that simulates key nitriding outcomes, including phase composition, compound layer thickness, and nitrogen concentration profiles based on process parameters (temperature, time, and nitriding potential or dissociation rate). The model employs computational thermodynamics to construct alloy-specific Lehrer diagrams that describe phase stabilities, uses parabolic law to simulate compound layer growth kinetics, and applies constant effective nitrogen diffusivity in the diffusion zone for specific alloys at given temperatures. Validation testing on AISI 4140 steel under various nitriding conditions demonstrated excellent agreement between simulated and experimental results for both as-washed and pre-oxidized specimens, confirming that the software provides an effective tool for determining optimal nitriding parameters to meet specifications and ensure reliable performance through accurate process control.

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Engelhardt, G. R., and D. D. Macdonald. "Modeling of Corrosion Fatigue Chemistry in Sensitized Stainless Steel in Boiling Water Reactor Environments." In CORROSION 2000. NACE International, 2000. https://doi.org/10.5006/c2000-00227.

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Abstract A simplified method is proposed for modeling the chemistry and potential distribution in a corrosion fatigue crack in sensitized stainless steel in boiling water reactor (BWR) coolant environments. Mass transport by diffusion, ion migration and convection due to movement of crack walls was considered. Anodic and cathodic processes, hydrolysis, oxide solubility, and water dissociation have been included in the model. The model takes into account transport processes in the external environment and recognizes that the specific rate (rate per unit area) of metal dissolution at the crack tip surface is much larger than the specific rate of dissolution on the (passive) crack sides. It has been shown that the pumping effect induced by fatigue influences the concentration and potential distributions within the crack. The crack tip potential and pH decrease with increasing stress intensity amplitude and frequency of mechanical loading.

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Achour, Mohsen H., Juri Kelts, A. H. Johannes, and Guahai Liu. "Mechanistic Modeling of Pit Propagation in CO2 Environment under High Turbulence Effects." In CORROSION 1993. NACE International, 1993. https://doi.org/10.5006/c1993-93087.

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Abstract Pitting corrosion of carbon steel in CO2 environments occurs mostly in high turbulence regimes. Several experimental investigations have been conducted to achieve a better understanding of the complex phenomenon of flow induced localized attack. In this work, a theoretical model is developed to predict the extent of pit propagation under the effects of high turbulence regimes. Given the flow conditions in the main stream and an initial shape of a pit along the pipe wall, the model predicts the hydrodynamics inside the cavity and its extent of propagation or repassivation. It takes into account the equilibrium conditions, the surface kinetics, the electrochemical process at the surface, and the fluid flow inside the pit. The hydrodynamics of the model have been based on flow separation and reattachment for shallow and medium size pits, whereas the skimming flow analysis has been applied to deep pits. The criterion of pit passivation or propagation is evaluated, depending on the iron carbonate supersaturation kinetics and the concentration of Fe++ at the surface of the pit walls. The former is influenced by both the iron dissociation and the mass transfer rates. The model, as developed, has been used to study the effect of velocity on the pit wall shear stress, the surface concentration of ferrous ion, the mass transfer coefficient in and out of the cavity, and, hence, the overall propagation rate of an existing pit.

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Srinivasan, Sridhar, Winston Robbins, and Gerrit Buchheim. "Quantifying Effect of Hydrogen and Sulfur in Mitigating Free Fatty Acid Corrosion in Renewable Diesel Applications." In CONFERENCE 2024. AMPP, 2024. https://doi.org/10.5006/c2024-20864.

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Abstract Production of Renewable Diesel (RD) and Sustainable Aviation Fuels (SAF) from bio / natural oils has seen significant investment in recent years, stemming from worldwide government mandated need to reduce fossil fuel CO2 emissions. New investments have occurred in retrofitting / adapting existing refinery hydroprocessing infrastructure to process natural oils or coprocess natural oils blended with crudes to produce RD and SAF. This stems from the fact that natural oils have the hydrocarbon (HC) structures to fit within the mid-distillate fuel product such as diesel and aviation fuel as well as that these processes are optimized for removal of unwanted Sulfur and Oxygen removal. In Corrosion/2023, the authors introduced a molecular mechanistic model to quantify FFA corrosion as a function of temperature and FFA concentration. This model exploited the similarity of FFA to carboxylic acids, akin to naphthenic acids found in conventional refinery crude unit process streams, especially in case of unsaturated FFA. A key aspect of modeling corrosion for FFA is the inhibitive role of hydrogen in the presence of Iron sulfide species. While natural oils do not contain sulfur compounds, presence of reactive sulfur species such as thiols and sulfides in coprocessing applications provides an easy pathway to provide for the formation of a potentially protective nano barrier layer of FeS. Further, the presence of FeS acts as a catalyst towards dissociation of molecular H2 to atomic H and subsequent reduction of FFA through atomic hydrogen. A threshold H2 partial pressure is required to ensure hydrogen reduction of FFA is kinetically dominant when compared to acid corrosion of Fe. Residence time of acid is another key parameter that will impact propensity for corrosion and / or H2 inhibition and is considered in the development of the prediction model. A framework incorporating the effects of H2 partial pressure, residence time and reactive S concentration is proposed for assessing FFA corrosion for various commonly utilized natural oils in renewable applications.

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Martynov, P., and O. Matvienko. "MATHEMATICAL MODELING OF DISSOCIATION AND HEAT EXCHANGE PROCESSES IN A GAS FLOW." In The XXXI International Symposium "Atmospheric and Ocean Optics. Atmospheric Physics". V.E. Zuev Institute of Atmospheric Optics, Siberian Branch of the Russian Academy of Sciences, 2025. https://doi.org/10.56820/conferencearticle_685d0a9e23ec14.85626811.

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A mathematical model of heat transfer processes in a cylindrical channel with a turbulent flow of dinitrogen tetroxide is presented in this paper. Increased wall temperatures enhance chemical reactions in the flow and increase thermal energy absorption. A reacting flow has a lower temperature near the wall than an inert coolant. Studies have shown that increasing flow velocity decreases dissociation. In extended channels, dissociating gas is most efficient at low flow rates. This coolant is ineffective at low wall temperatures.

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Josyula, Eswar, William Bailey, and V. S. Gudimetla. "Modeling of Thermal Dissociation in Nonequilibrium Hypersonic Flows." In 9th AIAA/ASME Joint Thermophysics and Heat Transfer Conference. American Institute of Aeronautics and Astronautics, 2006. http://dx.doi.org/10.2514/6.2006-3421.

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Shatalov, Oleg, Stalii Losev, Oleg Shatalov, and Stalii Losev. "Modeling of diatomic molecules dissociation under quasistationary conditions." In 32nd Thermophysics Conference. American Institute of Aeronautics and Astronautics, 1997. http://dx.doi.org/10.2514/6.1997-2579.

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Selim, M. S., and E. D. Sloan. "Modeling of the Dissociation of an In-Situ Hydrate." In SPE California Regional Meeting. Society of Petroleum Engineers, 1985. http://dx.doi.org/10.2118/13597-ms.

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Josyula, Eswar, William Bailey, and Casimir Suchyta. "State-Specific Dissociation Modeling in Hypersonic Blunt Body Flow." In 47th AIAA Aerospace Sciences Meeting including The New Horizons Forum and Aerospace Exposition. American Institute of Aeronautics and Astronautics, 2009. http://dx.doi.org/10.2514/6.2009-1579.

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Raporty organizacyjne na temat "Dissociation modeling"

Hill, Christian. Consultancy Meeting on Evaluation of Fundamental Data on Beryllium-containing Species for Edge Plasma Modelling. IAEA Nuclear Data Section, 2020. http://dx.doi.org/10.61092/iaea.t5at-c64q.

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Beryllium is a major plasma-facing material in the ITER fusion energy research reactor, where 440 beryllium-coated panels form the first wall (FW) of the vacuum reactor vessel. It is expected that plasma–wall interactions will result in the creation of a complex mixture of atomic, ionic and molecular species containing He, Be and isotopes of H. The aim of this meeting was to advise the IAEA Atomic and Molecular Data Unit on the data required for modelling edge plasma processes in fusion devices and to recommend state-resolved data sets for electron-collision excitation, de-excitation and dissociative recombination of the relevant atomic and molecular species.

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Juanes, Ruben. Fate of Methane Emitted from Dissociating Marine Hydrates: Modeling, Laboratory, and Field Constraints. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1439826.

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Anderson, B., I. Dubourg, T. S. Collett, and R. E. Lewis. Modelling the response of the Cased Hole Formation Resistivity tool in order to determine the depth of gas hydrate dissociation during the thermal test in the JAPEX/JNOC/GSC et al. Mallik 5L-38 gas hydrate production research well. Natural Resources Canada/ESS/Scientific and Technical Publishing Services, 2005. http://dx.doi.org/10.4095/221041.

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