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Journal articles on the topic 'Dissociation modeling'

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Author: Grafiati

Published: 6 September 2023

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1

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 (April 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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2

Bellezza, Francis S. "Modeling Guessing." Zeitschrift für Psychologie / Journal of Psychology 217, no. 3 (January 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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3

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 (October 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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4

Hueber, Amandine, Yves Gimbert, Geoffrey Langevin, Jean-Marie Galano, Alexandre Guy, Thierry Durand, Nicolas Cenac, Justine Bertrand-Michel, and Jean-Claude Tabet. "Identification of bacterial lipo-amino acids: origin of regenerated fatty acid carboxylate from dissociation of lipo-glutamate anion." Amino Acids 54, no. 2 (January 25, 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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5

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 (December 14, 2012): 22A510. http://dx.doi.org/10.1063/1.4733706.

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6

Rodgers, M. T., Kent M. Ervin, and P. B. Armentrout. "Statistical modeling of collision-induced dissociation thresholds." Journal of Chemical Physics 106, no. 11 (March 15, 1997): 4499–508. http://dx.doi.org/10.1063/1.473494.

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7

Brübach, Lucas, Daniel Hodonj, Linus Biffar, and Peter Pfeifer. "Detailed Kinetic Modeling of CO2-Based Fischer–Tropsch Synthesis." Catalysts 12, no. 6 (June 9, 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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8

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 (April 13, 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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9

Muntean, Felician, Lars Heumann, and P. B. Armentrout. "Modeling kinetic shifts in threshold collision-induced dissociation. Case study: Dichlorobenzene cation dissociation." Journal of Chemical Physics 116, no. 13 (April 2002): 5593–602. http://dx.doi.org/10.1063/1.1458247.

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10

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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11

Armentrout, P. B. "Statistical modeling of sequential collision-induced dissociation thresholds." Journal of Chemical Physics 126, no. 23 (June 21, 2007): 234302. http://dx.doi.org/10.1063/1.2741550.

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12

Rodgers, M. T., and P. B. Armentrout. "Statistical modeling of competitive threshold collision-induced dissociation." Journal of Chemical Physics 109, no. 5 (August 1, 1998): 1787–800. http://dx.doi.org/10.1063/1.476754.

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13

Barbin, N., I. Tikina, and D. Terentyev. "Thermodynamic modeling of melt of the Bi-Pb-Sn-Cd system." Journal of Physics: Conference Series 2057, no. 1 (October 1, 2021): 012104. http://dx.doi.org/10.1088/1742-6596/2057/1/012104.

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Abstract Thermodynamic modeling of heating of the Bi-Pb-Sn-Cd system in a wide temperature range is performed in the TERRA software package. The equilibrium constants of thermal dissociation reactions are determined. The equilibrium constants of thermal dissociation reactions for metal compounds formed in the Bi-Pb-Sn-Cd melt as a result of heating are determined: BiPb, PbSn, SnBi, Pb3Bi, Pb5Bi4Sn4, PbSn3, Bi2Sn3, Bi7Pb, CdSn, Sn3Bi, PbBi2Sn2, Pb3Bi4, Cd3Bi2, Bi7Pb3, Sn4Bi2.

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14

Lin, Yu-Jeng, Nazir Hossain, and Chau-Chyun Chen. "Modeling dissociation of ionic liquids with electrolyte NRTL model." Journal of Molecular Liquids 329 (May 2021): 115524. http://dx.doi.org/10.1016/j.molliq.2021.115524.

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15

Boyd, Iain D., Graham V. Candler, and Deborah A. Levin. "Dissociation modeling in low density hypersonic flows of air." Physics of Fluids 7, no. 7 (July 1995): 1757–63. http://dx.doi.org/10.1063/1.868490.

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16

Roostaie, M., and Y. Leonenko. "Analytical modeling of methane hydrate dissociation under thermal stimulation." Journal of Petroleum Science and Engineering 184 (January 2020): 106505. http://dx.doi.org/10.1016/j.petrol.2019.106505.

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17

Panter, Justin L., Adam L. Ballard, Amadeu K. Sum, E. Dendy Sloan, and Carolyn A. Koh. "Hydrate Plug Dissociation via Nitrogen Purge: Experiments and Modeling." Energy & Fuels 25, no. 6 (June 16, 2011): 2572–78. http://dx.doi.org/10.1021/ef200196z.

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18

Kolev, St, Ts Paunska, G. Trenchev, and A. Bogaerts. "Modeling the CO2 dissociation in pulsed atmospheric-pressure discharge." Journal of Physics: Conference Series 1492 (April 2020): 012007. http://dx.doi.org/10.1088/1742-6596/1492/1/012007.

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19

Naidis, G. V., and N. Yu Babaeva. "Low-pressure CO₂ discharges: 1D modeling." Physics of Plasmas 30, no. 1 (January 2023): 013506. http://dx.doi.org/10.1063/5.0130672.

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A 1D model of glow low-pressure CO2 discharges is developed. In the framework of this model, simulation of stationary and repetitively pulsed discharges at pressure ranging from 0.5 to 5 Torr and current from 10 to 50 mA is performed. The obtained plasma characteristics are compared with the available experimental results and with the data evaluated based on the approximate 0D approach. The results of 0D and 1D calculations agree for most of plasma parameters, except for the molar fraction of CO molecules produced at CO2 dissociation by electron impact. Agreement between the measured and calculated, in the framework of the 1D model, values of the CO molar fraction is provided by modifying the expression of the dissociation rate constant vs the reduced electric field.

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20

Muntean, Felician, and P. B. Armentrout. "Modeling Kinetic Shifts and Competition in Threshold Collision-Induced Dissociation. Case Study: n-Butylbenzene Cation Dissociation." Journal of Physical Chemistry A 107, no. 38 (September 2003): 7413–22. http://dx.doi.org/10.1021/jp035256g.

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21

Yakin, Khusnul, Sidikrubadi Pramudito, and Kiagus Dahlan. "Perhitungan Energi Disosiasi Gugus Fungsi OH- dan PO43- Hidroksiapatit dengan Pemodelan Spektroskopi Inframerah Berbasis Particle Swarm Optimization (PSO)." INDONESIAN JOURNAL OF APPLIED PHYSICS 3, no. 01 (May 21, 2016): 86. http://dx.doi.org/10.13057/ijap.v3i01.1236.

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<span>Hydroxyapatite Ca<span>10<span>(PO<span>4<span>)<span>6<span>(OH)<span>2 <span>is a calcium phosphate compound having biocompatibility <span>properties. FTIR (Fourier Transform Infrared Spectroscopy) was used to determine the <span>characteristics of the hydroxyapatite group. Modeling the functional groups of hydroxyapatite <span>can be used to obtain vibrational frequencies and spring constants. Analysis of energy release <span>function is performed by calculating the dissociation energy. In this paper will be shown the <span>results of theoretical modeling of hydroxyl and phosphate using spring models. Modeling the <span>functional groups OH<span>- <span>obtained spring constant 524,4559 N/m and the absorption wave number <span>3497,5677 cm<span>-1<span>. Modelling functional groups PO<span>43-<span>obtained spring constant 612,2704 N/m <span>and the wave number 1085,2559 cm<span>-1 <span>absorption. The constant and absorption wave numbers <span>obtained are used to calculate the dissociation energy. OH<span>- <span>dissociation energy obtained by <span>566,5637 kJ/mol and the dissociation energy of PO<span>43- <span>is 567,6248 kJ/mol. Absorption wave <span>numbers are obtained in accordance with experimental results on sometrik stretch modes, and <span>the dissociation energy derived functional group is also close to the value of literature.</span></span></span></span></span></span></span></span></span></span></span></span><br /></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span>

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22

Govorun, A. E., E. N. Esimbekova, and V. A. Kratasyuk. "NAD(P)H: FMN-oxidoreductase functioning under macromolecular crowding: in vitro modeling." Доклады Академии наук 486, no. 4 (June 10, 2019): 500–503. http://dx.doi.org/10.31857/s0869-56524864500-503.

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The functioning of Vibrio fischeri NAD(P)H: FMN-oxidoreductase (Red) under conditions of macromolecular crowding (MMC) modeled in vitro by adding biopolymers (starch and gelatin) was studied. The dissociation rate constants and the activation energies of dissociation of Red to the subunits were calculated; the process of denaturation of Red was analyzed. It was shown that the functioning of Red both under conditions of MMC and diluted solutions is the same. The result refutes the common belief that due to MMC the stabilization of enzymes’ native conformation occurs in vivo when compared to in vitro.

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23

Sholihah, Mar’atus, and Wu-Yang Sean. "Numerical Simulation on the Dissociation, Formation, and Recovery of Gas Hydrates on Microscale Approach." Molecules 26, no. 16 (August 19, 2021): 5021. http://dx.doi.org/10.3390/molecules26165021.

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Investigations into the structures of gas hydrates, the mechanisms of formation, and dissociation with modern instruments on the experimental aspects, including Raman, X-ray, XRD, X-CT, MRI, and pore networks, and numerical analyses, including CFD, LBM, and MD, were carried out. The gas hydrate characteristics for dissociation and formation are multi-phase and multi-component complexes. Therefore, it was important to carry out a comprehensive investigation to improve the concept of mechanisms involved in microscale porous media, emphasizing micro-modeling experiments, 3D imaging, and pore network modeling. This article reviewed the studies, carried out to date, regarding conditions surrounding hydrate dissociation, hydrate formation, and hydrate recovery, especially at the pore-scale phase in numerical simulations. The purpose of visualizing pores in microscale sediments is to obtain a robust analysis to apply the gas hydrate exploitation technique. The observed parameters, including temperature, pressure, concentration, porosity, saturation rate, and permeability, etc., present an interrelationship, to achieve an accurate production process method and recovery of gas hydrates.

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24

Bao, Junwei Lucas, Xin Zhang, and Donald G. Truhlar. "Barrierless association of CF2and dissociation of C2F4by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory." Proceedings of the National Academy of Sciences 113, no. 48 (November 10, 2016): 13606–11. http://dx.doi.org/10.1073/pnas.1616208113.

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Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C2F4), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements.

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25

Paenurk, Eno, and Peter Chen. "Modeling Gas-Phase Unimolecular Dissociation for Bond Dissociation Energies: Comparison of Statistical Rate Models within RRKM Theory." Journal of Physical Chemistry A 125, no. 9 (February 26, 2021): 1927–40. http://dx.doi.org/10.1021/acs.jpca.1c00183.

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26

Wang, Da Yong, Xiao Jing Ma, and Juan Qiao. "Impact Factors of Natural Gas Hydrate Dissociation by Depressurization: A Review." Advanced Materials Research 868 (December 2013): 564–67. http://dx.doi.org/10.4028/www.scientific.net/amr.868.564.

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Several geological factors can have a potential effect on dissociation of natural gas hydrate (NGH). It is important to understand their roles in safe exploitation of NGH deposits. This paper accordingly reviews experimental and numerical-modeling researches on impact factors of NGHs dissociation by depressurization. NGHs dissociation usually increases with increasing temperature, permeability, water saturation, thermal conductivity of sediments and depressurization rate of production well, whereas it is reverse for pressure, hydrate saturation, production wells pressure, gas saturation and particle size. Comparably, the effect of porosity and the heat conduction of production well can be reasonably ignored at different spatial scales. The heterogeneity of NGH deposits, chemical components of pore fluids, relative permeability and capillary pressure can also play a role in NGHs dissociation. However, their influencing mechanisms still need further studies in future.

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27

Josyula, Eswar, William F. Bailey, and Casimir J. Suchyta. "Dissociation Modeling in Hypersonic Flows Using State-to-State Kinetics." Journal of Thermophysics and Heat Transfer 25, no. 1 (January 2011): 34–47. http://dx.doi.org/10.2514/1.49903.

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28

Dicharry, Christophe, Pascal Gayet, Gérard Marion, Alain Graciaa, and Anatoliy N. Nesterov. "Modeling Heating Curve for Gas Hydrate Dissociation in Porous Media." Journal of Physical Chemistry B 109, no. 36 (September 2005): 17205–11. http://dx.doi.org/10.1021/jp0504975.

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29

Andrienko, Daniil A., and Iain D. Boyd. "High fidelity modeling of thermal relaxation and dissociation of oxygen." Physics of Fluids 27, no. 11 (November 2015): 116101. http://dx.doi.org/10.1063/1.4935241.

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30

Okada, Yoshiki, Kei Sunouchi, Shuji Kato, Hideo Tashiro, and Kazuo Takeuchi. "Modeling of Multifrequency Infrared Multiphoton Dissociation for Laser Isotope Separation." JOURNAL OF CHEMICAL ENGINEERING OF JAPAN 27, no. 2 (1994): 222–27. http://dx.doi.org/10.1252/jcej.27.222.

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31

Goel, Naval, Michael Wiggins, and Subhash Shah. "Analytical modeling of gas recovery from in situ hydrates dissociation." Journal of Petroleum Science and Engineering 29, no. 2 (April 2001): 115–27. http://dx.doi.org/10.1016/s0920-4105(01)00094-8.

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32

Lee, Ming-Tsung, Aleksey Vishnyakov, and Alexander V. Neimark. "Modeling Proton Dissociation and Transfer Using Dissipative Particle Dynamics Simulation." Journal of Chemical Theory and Computation 11, no. 9 (August 11, 2015): 4395–403. http://dx.doi.org/10.1021/acs.jctc.5b00467.

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33

Hashemi, Hamed, Saeedeh Babaee, Amir H. Mohammadi, Paramespri Naidoo, and Deresh Ramjugernath. "Experimental measurements and thermodynamic modeling of refrigerant hydrates dissociation conditions." Journal of Chemical Thermodynamics 80 (January 2015): 30–40. http://dx.doi.org/10.1016/j.jct.2014.08.007.

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34

Macheret, Sergey O., and Igor V. Adamovich. "Semiclassical modeling of state-specific dissociation rates in diatomic gases." Journal of Chemical Physics 113, no. 17 (November 2000): 7351–61. http://dx.doi.org/10.1063/1.1313386.

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35

Ghiasi, Mohammad M., Younes Noorollahi, and Alireza Aslani. "CO2 hydrate: Modeling of incipient stability conditions and dissociation enthalpy." Petroleum Science and Technology 36, no. 4 (January 15, 2018): 259–65. http://dx.doi.org/10.1080/10916466.2017.1402036.

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36

Solomko, V., M. Verstraete, A. Delcorte, B. J. Garrison, X. Gonze, and P. Bertrand. "Modeling the dissociation and ionization of a sputtered organic molecule." Applied Surface Science 252, no. 19 (July 2006): 6459–62. http://dx.doi.org/10.1016/j.apsusc.2006.02.075.

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37

Nazridoust, Kambiz, and Goodarz Ahmadi. "Computational modeling of methane hydrate dissociation in a sandstone core." Chemical Engineering Science 62, no. 22 (November 2007): 6155–77. http://dx.doi.org/10.1016/j.ces.2007.06.038.

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38

Lin, Jeen-Shang, Yongkoo Seol, and Jeong Hoon Choi. "Geomechanical modeling of hydrate-bearing sediments during dissociation under shear." International Journal for Numerical and Analytical Methods in Geomechanics 41, no. 14 (May 3, 2017): 1523–38. http://dx.doi.org/10.1002/nag.2695.

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39

Raju, Rajesh K., Ashfaq A. Bengali, and Edward N. Brothers. "A unified set of experimental organometallic data used to evaluate modern theoretical methods." Dalton Transactions 45, no. 35 (2016): 13766–78. http://dx.doi.org/10.1039/c6dt02763f.

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40

Chuvilin, Davletshina, Ekimova, Bukhanov, Shakhova, and Semiletov. "Role of Warming in Destabilization of Intrapermafrost Gas Hydrates in the Arctic Shelf: Experimental Modeling." Geosciences 9, no. 10 (September 20, 2019): 407. http://dx.doi.org/10.3390/geosciences9100407.

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Destabilization of intrapermafrost gas hydrates is one of the possible mechanisms responsible for methane emission in the Arctic shelf. Intrapermafrost gas hydrates may be coeval to permafrost: they originated during regression and subsequent cooling and freezing of sediments, which created favorable conditions for hydrate stability. Local pressure increase in freezing gas-saturated sediments maintained gas hydrate stability from depths of 200–250 meters or shallower. The gas hydrates that formed within shallow permafrost have survived till present in the metastable (relict) state. The metastable gas hydrates located above the present stability zone may dissociate in the case of permafrost degradation as it becomes warmer and more saline. The effect of temperature increase on frozen sand and silt containing metastable pore methane hydrate is studied experimentally to reconstruct the conditions for intrapermafrost gas hydrate dissociation. The experiments show that the dissociation process in hydrate-bearing frozen sediments exposed to warming begins and ends before the onset of pore ice melting. The critical temperature sufficient for gas hydrate dissociation varies from −3.0 to −0.3 °C and depends on lithology (particle size) and salinity of the host frozen sediments. Taking into account an almost gradientless temperature distribution during degradation of subsea permafrost, even minor temperature increases can be expected to trigger large-scale dissociation of intrapermafrost hydrates. The ensuing active methane emission from the Arctic shelf sediments poses risks of geohazard and negative environmental impacts.

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41

B, Guo. "Mathematical Modeling of Heat Transfer from Geothermal Zones to Natural Gas Hydrate Reservoirs." Petroleum & Petrochemical Engineering Journal 6, no. 1 (2022): 1–10. http://dx.doi.org/10.23880/ppej-16000296.

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An analytical model was developed in this study for predicting the dynamic temperature profile in natural gas hydrate (NGH) reservoirs that receive heat energy from a geothermal layer for accelerating gas production. The analytical model was validated by a comparison of its result to the result given by a numerical model. The expression of the analytical model shows that, for a given system, the heat transfer is proportional to the mass flow rate and the temperature drop along the heat dissipator wellbore. Applying the analytical model to the NGH reservoir in the Shenhu area, Northern South China Sea, allowed for predicting the dynamic temperature profile in the NGH reservoir. The model result reveals that the NGH reservoir temperature should rise quickly at any heat-affected point, but it should propagate slowly in the radial direction. It should take more than two years to dissociate NGH within 20 m of the heat dissipator wellbore due to only thermal stimulation. Therefore, the geo- thermal stimulation method should be used as a technique for accelerating gas production with depressurization scheme. The formation of gas phase due to the NGH dissociation should reduce the thermal conductivity of the NGH reservoir, while the water phase dropped out from the dissociation should increase the thermal conductivity. The resultant effect should be investigated in the future in laboratories and/or numerical simulation of the dynamic water-gas two-phase flow coupled with heat-transfer mechanism.

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42

Мирочник, А. Г., Е. В. Федоренко, and А. Ю. Белолипцев. "Люминесценция дитолуоилметаната дифторида бора. Образование J-агрегатов." Оптика и спектроскопия 130, no. 2 (2022): 237. http://dx.doi.org/10.21883/os.2022.02.52006.1717-21.

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The processes of the formation of J-aggregates during the dissolution 2,2-difluoro-4,6-di(4’-methylphenyl)-1,3,2-dioxaborine crystals (1) and their subsequent dissociation have been studied by absorption and luminescence spectroscopy and quantum-chemical modeling. It is shown that two luminescent centers are observed in the solution 1: monomeric luminescence and luminescence of J-aggregates (dual luminescence). Evolution of absorption, luminescence excitation and luminescence spectra is observed over time, indicating a slow dissociation of J-aggregates.

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43

Chuvilin, Evgeny, Gennadiy Tipenko, Boris Bukhanov, Vladimir Istomin, and Dimitri Pissarenko. "Simulating Thermal Interaction of Gas Production Wells with Relict Gas Hydrate-Bearing Permafrost." Geosciences 12, no. 3 (March 2, 2022): 115. http://dx.doi.org/10.3390/geosciences12030115.

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The thermal interaction of a gas production well with ice-rich permafrost that bears relict gas hydrates is simulated in Ansys Fluent using the enthalpy formulation of the Stefan problem. The model admits phase changes of pore ice and hydrate (ice melting and gas hydrate dissociation) upon permafrost thawing. The solution is derived from the energy conservation within the modeling domain by solving a quasilinear thermal conductivity equation. The calculations are determined for a well completion with three casing strings and the heat insulation of a gas lifting pipe down to a depth of 55 m. The thermal parameters of permafrost are selected according to laboratory and field measurements from the Bovanenkovo gas-condensate field in the Yamal Peninsula. The modeling results refer to the Bovanenkovo field area and include the size of the thawing zone around wells, with regard to free methane release as a result of gas hydrate dissociation in degrading permafrost. The radius of thawing around a gas well with noninsulated lifting pipes operating for 30 years may reach 10 m or more, while in the case of insulated lifting pipes, no thawing is expected. As predicted by the modeling for the Bovanenkovo field, methane emission upon the dissociation of gas hydrates caused by permafrost thawing around producing gas wells may reach 400,000–500,000 m3 over 30 years.

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44

Yassen, Ashraf, Erik Olofsen, Raymonda Romberg, Elise Sarton, Meindert Danhof, and Albert Dahan. "Mechanism-based Pharmacokinetic–Pharmacodynamic Modeling of the Antinociceptive Effect of Buprenorphine in Healthy Volunteers." Anesthesiology 104, no. 6 (June 1, 2006): 1232–42. http://dx.doi.org/10.1097/00000542-200606000-00019.

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Background The objective of this investigation was to characterize the pharmacokinetic-pharmacodynamic relation of buprenorphine's antinociceptive effect in healthy volunteers. Methods Data on the time course of the antinociceptive effect after intravenous administration of 0.05-0.6 mg/70 kg buprenorphine in healthy volunteers was analyzed in conjunction with plasma concentrations by nonlinear mixed-effects analysis. Results A three-compartment pharmacokinetic model best described the concentration time course. Four structurally different pharmacokinetic-pharmacodynamic models were evaluated for their appropriateness to describe the time course of buprenorphine's antinociceptive effect: (1) E(max) model with an effect compartment model, (2) "power" model with an effect compartment model, (3) receptor association-dissociation model with a linear transduction function, and (4) combined biophase equilibration/receptor association-dissociation model with a linear transduction function. The latter pharmacokinetic-pharmacodynamic model described the time course of effect best and was used to explain time dependencies in buprenorphine's pharmacodynamics. The model converged, yielding precise estimation of the parameters characterizing hysteresis and the relation between relative receptor occupancy and antinociceptive effect. The rate constant describing biophase equilibration (k(eo)) was 0.00447 min(-1) (95% confidence interval, 0.00299-0.00595 min(-1)). The receptor dissociation rate constant (k(off)) was 0.0785 min(-1) (95% confidence interval, 0.0352-0.122 min(-1)), and k(on) was 0.0631 ml . ng(-1) . min(-1) (95% confidence interval, 0.0390-0.0872 ml . ng(-1) . min(-1)). Conclusion This is consistent with observations in rats, suggesting that the rate-limiting step in the onset and offset of the antinociceptive effect is biophase distribution rather than slow receptor association-dissociation. In the dose range studied, no saturation of receptor occupancy occurred explaining the lack of a ceiling effect for antinociception.

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Ruan, Xu Ke, Yong Chen Song, and Hai Feng Liang. "Modeling the Effect of Permeability on Methane Gas Production from Hydrates in Porous Media." Applied Mechanics and Materials 29-32 (August 2010): 1762–67. http://dx.doi.org/10.4028/www.scientific.net/amm.29-32.1762.

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To make the recovery of methane from hydrates commercially viable, many uncertainties in hydrate dissociation process in porous media must be solved. In this study, the permeability variation with the pore-scale hydrate distributions was experimentally determined, and through the comparison of the experimental results with permeability correlations, the hydrate forming in the center of pore space was confirmed. To evaluate the effect of permeability reduction, absolute permeability and relative permeability on MH dissociation and gas production behavior, the Masuda permeability model was incorporated with a depressurization mathematical model, and some simulation runs was carried out. Based on the results of the numerical simulation, the effect of permeability variation on gas production from hydrate was analyzed.

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46

Mirochnik A. G., Fedorenko E.V., and Beloliptsev A. Yu. "Luminescence of boron difluoride ditoluoylmethanate. Formation of J-aggregatess." Optics and Spectroscopy 132, no. 2 (2022): 236. http://dx.doi.org/10.21883/eos.2022.02.53212.1717-21.

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The processes of the formation of J-aggregates during the dissolution 2,2-difluoro-4,6-di(4'-methylphenyl)-1,3,2-dioxaborine crystals ( 1) and their subsequent dissociation have been studied by absorption and luminescence spectroscopy and quantum-chemical modeling. It is shown that two luminescent centers are observed in the solution 1: monomeric luminescence and luminescence of J-aggregates (dual luminescence). Evolution of absorption, excitation and luminescence spectra is observed over time, indicating a slow dissociation of J-aggregates. Keywords: luminescence, absorption spectra, boron difluoride complexes, J-aggregates.

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47

Kovalenko, A., V. Gudza, M. Urtenov, and N. Chubyr. "Mathematical modeling of the influence of non-catalytic dissociation / recombination of water molecules in the desalination channel on electric convection." Journal of Physics: Conference Series 2131, no. 2 (December 1, 2021): 022109. http://dx.doi.org/10.1088/1742-6596/2131/2/022109.

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Abstract The article formulates a two-dimensional mathematical model of non-stationary transport of 1: 1 electrolyte in a potentiodynamic mode, taking into account electroconvection and non-catalytic dissociation / recombination reaction of water molecules in electromembrane systems, which are considered as the desalting channel of an electrodialysis device. The model is described by a system of coupled Navier-Stokes and Nernst-Planck-Poisson equations taking into account the electric force and physically justified boundary conditions. The article establishes the basic laws of mass transport, taking into account the dissociation / recombination of water molecules. It was shown for the first time that a double electric layer of hydrogen and hydroxyl ions arises in the recombination region. It is shown that between the region of recombination and quasi-equilibrium regions of space charge there are regions of electroneutrality and equilibrium with an almost linear distribution of concentrations. It was found that even under prelimiting, but close enough to the limiting current, modes, non-catalytic dissociation of water molecules in the quasi-equilibrium region of space charge occurs so intensely that the concentration of hydrogen and hydroxyl ions becomes comparable to the concentration of potassium and chlorine ions. At overlimiting current densities, due to the appearance of an extended space charge region and intense dissociation of water molecules in this region, as well as an increase in the electric double layer in the recombination region, the space charge and the dissociation / recombination reaction of water molecules significantly affect each other. In turn, this has a decisive effect on electroconvection and, accordingly, on the transport of salt ions.

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Cobos, C. J., K. Hintzer, L. Sölter, E. Tellbach, A. Thaler, and J. Troe. "Shock wave study and theoretical modeling of the thermal decomposition of c-C4F8." Physical Chemistry Chemical Physics 17, no. 48 (2015): 32219–24. http://dx.doi.org/10.1039/c5cp05366h.

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49

Cao, Xuewen, Kairan Yang, Wenzhu Xia, Guoxiang Tang, and Jiang Bian. "Dissociation experiment and dissociation rate model of CO2 hydrate." Natural Gas Industry B 8, no. 6 (December 2021): 607–14. http://dx.doi.org/10.1016/j.ngib.2021.11.008.

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50

Yuan, Yilong, Tianfu Xu, Yingli Xia, and Xin Xin. "Comparison of Simplistic and Geologically Descriptive Production Modeling for Natural-Gas Hydrate by Depressurization." SPE Journal 24, no. 02 (February 6, 2019): 563–78. http://dx.doi.org/10.2118/194214-pa.

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Summary Marine-gas-hydrate-drilling exploration at the Eastern Nankai Trough of Japan revealed the variable distribution of hydrate accumulations, which are composed of alternating beds of sand, silt, and clay in sediments, with vertically varying porosity, permeability, and hydrate saturation. The main purposes of this work are to evaluate gas productivity and identify the multiphase-flow behavior from the sedimentary-complex hydrate reservoir by depressurization through a conventional vertical well. We first established a history-matching model by incorporating the available geological data at the offshore-production test site in the Eastern Nankai Trough. The reservoir model was validated by matching the fluid-flow rates at a production well and temperature changes at a monitoring well during a field test. The modeling results indicate that the hydrate-dissociation zone is strongly affected by the reservoir heterogeneity and shows a unique dissociation front. The gas-production rate is expected to increase with time and reach the considerable value of 3.6 × 104 std m3/d as a result of the significant expansion of the dissociation zone. The numerical model, using a simplified description of porosity, permeability, and hydrate saturation, leads to significant underestimation of gas productivity from the sedimentary-complex hydrate reservoir. The results also suggest that the interbedded-hydrate-occurrence systems might be a better candidate for methane (CH4) gas extraction than the massive hydrate reservoirs.

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