Relevant bibliographies by topics / Gas-Phase Ion/Ion Reactions

Academic literature on the topic 'Gas-Phase Ion/Ion Reactions'

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Published: 10 December 2022
Last updated: 29 January 2023

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Journal articles on the topic "Gas-Phase Ion/Ion Reactions"

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Sablier, Michel, and Christian Rolando. "Gas-phase ion-atom reactions." Mass Spectrometry Reviews 12, no. 5-6 (September 1993): 285–312. http://dx.doi.org/10.1002/mas.1280120503.

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Bu, Jiexun, Alice L. Pilo, and Scott A. McLuckey. "Gas phase click chemistry via ion/ion reactions." International Journal of Mass Spectrometry 390 (November 2015): 118–23. http://dx.doi.org/10.1016/j.ijms.2015.05.010.

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Peng, Zhou, and Scott A. McLuckey. "C-terminal peptide extension via gas-phase ion/ion reactions." International Journal of Mass Spectrometry 391 (November 2015): 17–23. http://dx.doi.org/10.1016/j.ijms.2015.07.027.

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Creaser, Colin S., and Brian L. Williamson. "Selective gas-phase ion–molecule reactions of the benzoyl ion." J. Chem. Soc., Chem. Commun., no. 14 (1994): 1677–78. http://dx.doi.org/10.1039/c39940001677.

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Pilo, Alice L., Feifei Zhao, and Scott A. McLuckey. "Gas-Phase Oxidation via Ion/Ion Reactions: Pathways and Applications." Journal of The American Society for Mass Spectrometry 28, no. 6 (January 3, 2017): 991–1004. http://dx.doi.org/10.1007/s13361-016-1554-2.

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Bowie, John H., Charles H. Depuy, Sally A. Sullivan, and Veronica M. Bierbaum. "Gas-phase reactions of the hydroperoxide and peroxyformate anions." Canadian Journal of Chemistry 64, no. 6 (June 1, 1986): 1046–50. http://dx.doi.org/10.1139/v86-175.

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The flowing afterglow technique has been used to study the reactions of HO2−and HC3− in the gas phase. The hydroperoxide ion reacts slowly with CO to form HO−, and oxidizes CO2, OCS, CS2, NO, SO2, CH3NCO, and CH3NCS in fast reactions to form CO3−, CO2S−, COS2−, NO2−, SO3−, CH3NCO2−, and CH3NCOS−, respectively. Reactions of HO2− with certain amides and esters provide synthetic routes for a number of interesting peracyl anions. One of these, the peroxyformate ion, HCO3−, reacts with CO and NO in slow oxidation reactions to form the formate ion HCO2−. It also forms HCO2− upon reaction with acetone and pivalaldehyde, perhaps by Baeyer–Villiger oxidation.
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HIRAOKA, Kenzo, Takashi SHODA, Shinichi YAMABE, and Edgar W. IGNACIO. "Gas-Phase Ion-Molecule Reactions in Tetrahydrothiophene." Journal of the Mass Spectrometry Society of Japan 46, no. 5 (1998): 442–47. http://dx.doi.org/10.5702/massspec.46.442.

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TAKAO, Kiyotoshi, Takayuki MIZUNO, Tomoyuki IINO, Fumiyuki NAKAGAWA, Hiroko SUYAMA, Kenzo HIRAOKA, and Shinichi YAMABE. "Gas-Phase Ion/Molecule Reactions in Octafluorocyclobutane." Journal of the Mass Spectrometry Society of Japan 50, no. 5 (2002): 226–28. http://dx.doi.org/10.5702/massspec.50.226.

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TAKAO, Kiyotosi, Koki HIIZUMI, Kazuo FUJITA, Masayumi ISHIDA, Toshiyasu ICHIKAWA, Hiroshi OKADA, Kenzo HIRAOKA, and Shinichi YAMABE. "Gas-Phase Ion/Molecule Reactions in C5F8." Journal of the Mass Spectrometry Society of Japan 52, no. 5 (2004): 301–5. http://dx.doi.org/10.5702/massspec.52.301.

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Hiraoka, K., K. Fujita, M. Ishida, T. Ichikawa, H. Okada, K. Hiizumi, A. Wada, K. Takao, S. Yamabe, and N. Tsuchida. "Gas-Phase Ion/Molecule Reactions in C5F8." Journal of Physical Chemistry A 109, no. 6 (February 2005): 1049–56. http://dx.doi.org/10.1021/jp040251k.

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Dissertations / Theses on the topic "Gas-Phase Ion/Ion Reactions"

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Wilson, Paul Francis. "Experimental studies of gas-phase ion-molecule reactions." Thesis, University of Canterbury. Department of Science, 1994. http://hdl.handle.net/10092/8318.

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Development on both selected ion flow tube (SIFT) and ion cyclotron resonance (ICR) instruments is described. Modifications to the SIFT described here include; a new, off-axis ion source, and new hardware and programs to measure the neutral flow and the ion count using a personal computer. Mechanical, electrical, electronic, and programming modifications to the ICR instrument are described. Several well known ion-molecule reactions are used to calibrate, and monitor the performance of the ICR instrument. The reactions of t-C₄H₉Cl with a number of protonated bases, BH⁺, are reported. The reactions were studied using both the SIFT and the ICR. The branching ratio of the product channels is reported for each reaction. For some bases, the process, BH⁺ + t-C₄H₉Cl →’ t- C₄H₉⁺ + B + HCl appears to be fast, although it is significantly endothermic. The thermochemistry of the system is discussed, and it is suggested that either the tabulated thermochemical values are significantly wrong, or the reaction proceeds via formation of weakly bound complexes which dissociate on focussing in the down stream region of the SIFT. The chemistry of several srtuctural isomers of protonated ethyl cyanide, C₃H₆N⁺ is examined. Two reactions thought to be routes to interstellar synthesis of ethyl cyanide are shown to be unlikely to yield that ion upon dissociative recombination. The association of HCNH⁺ with C₂H₄ is shown to lead to the protonated ethyl isocyanide isomer. The association of CH₃#x207A; with CH₃CN is reasoned to lead to formation of the CH₃CNCH₃#x207A; structure. The isomerism observed is rationalised in terms of the potential surface for the system derived from both experimental observation, and several previous ab initio studies. The reactivity of the methoxymethyl cation with several oxygen and nitrogen bases is reported. The exothermic proton transfer channel is not observed, but competing methyl cation and CH⁺ transfer dominate. The reactivity in both the SIFT and the ICR is explained in terms of several factors. An activation barrier to proton transfer proceeds from ring closure to form the neutral product, oxirane. The SN2 methyl cation transfer process is sterically hindered and results proceeds via a tight transition state, whereas the alkyl transfer process has a greater density of states at the transition state. Where there is a labile hydrogen on the base, the alkyl transfer process dominates because of its' looser transition state. The association reactions of acrylonitrile are reported in both the ICR and SIFT instruments. The reaction of CH₂CHCN⁺ shows competition between proton transfer and association. Proton transfer dominates in the ICR and association dominates in the SIFT. The termolecular rate of formation of the proton bound dimer of acrylonitrile is measured at 1.2 x 10⁻²³cm¶ s⁻±. An RRKM study of the association of CH₃⁺and acetonitrile is reported. The collisional parameters of both helium and acetonitrile bath gases are estimated. The average downward energy transferred per collision, ‹ΔΕdown›, for helium is estimated as 300 cm-⁻±, and for acetonitrile as 950 cm-⁻±. The fall off of the association reaction with pressure is shown in comparison with experimental results. The ion-molecule reactions of acetylene have been studied, and the results confirm earlier work. The ions C₆H₅⁺, and C₆H₄⁺ are shown to exist as a mixture of two or more isomers of differing reactivity. One isomer reacts with unsaturated hydrocarbons at the collision rate while the other is unreactive. C₆H₄⁺ exists as a mixture of isomers when formed from sequential ion-molecule reactions of acetylene or electron impact or chemical ionisation on halobenzenes. C₆H₄⁺ exists as a mixture of two isomers when formed from sequential ion-molecule reactions of acetylene.
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Ross, Charles William. "Gas phase ion - molecule reactions studied by Fourier transform ion cyclotron resonance mass spectrometry /." The Ohio State University, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487846885778077.

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Yin, Winnie Weixin. "Fourier transform ion cyclotron resonance mass spectrometric study of gas-phase ion-molecule reactions /." The Ohio State University, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487847309051562.

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Parry, A. J. "Studies of ions and ion-molecule reactions in the gas phase using mass spectrometry." Thesis, Swansea University, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.638416.

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Ion-molecule equilibrium and kinetic studies in the gas phase have been performed using pulsed high pressure source mass spectrometry, the home-built source being coupled to an updated MS9 mass spectrometer. Bimolecular proton transfer equilibria involving benzene, ethanol, methanol and acetaldehyde were investigated as a function of temperature and values of ΔH and ΔS were derived. An attempt was made to find evidence for high entropies of protonation and hence a 'dynamic' protonated benzene structure. No such evidence was found. Apparently high entropies involving ethanol, were explained in terms of thermal neutral decomposition. The ionic decomposition rate for protonated ethanol was measured as being close to zero, although measurable rates of decomposition were observed for some protonated halotoluenes. Chloride transfer equilibria were also investigated although far less successfully. Problems with the present inlet system led to inconsistent results, possible resolution of these problems, via inlet redesign, is suggested. The mechanism of proton transfer between CH5+ and fluoro and chlorobenzene at low temperatures was successfully identified using B/E linked scanning and was shown to occur via proton-bound complex formation, although the mechanism was too complex to allow extraction of the rates of individual steps from the experimental data. The proton affinity of the Cℓ atom in chlorobenzene was subsequently bracketed between those of water and methanol. The potential energy surfaces of a number of protonated aromatic species C_6H_5XH^+ , were probed using Mass-analysed Ion Kinetic Energy Spectroscopy (MIKES). All were found to be roughly similar, with the exception of F substituted species, these had a barrier to ring-substituent proton migration which exceeded the minimum dissociation threshold for HF loss, resulting in the HF loss peak in the MIKE spectrum being composite. The kinetic energy release associated with HX loss in these species was observed as having a direct correlation with charge distribution in the substituent protonated molecule. An appendix describes extensive semi-empirical molecular orbital calculations as species encountered in this work.
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Van, Orden Steven Lee. "Mechanistic investigations of gas phase ion-molecule reactions using Fourier transform ion cyclotron resonance mass spectrometry." Diss., The University of Arizona, 1993. http://hdl.handle.net/10150/186137.

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Studies of the mechanisms and energetics of a variety ion-molecule reactions involving organometallic and organic ions, have been performed using Fourier transform ion cyclotron resonance mass spectrometry (FTMS). The bond activation processes of V⁺, VO⁺, VOH⁺, and VOCH₃⁺ with water and methanol were investigated in detail. All ions are observed to preferentially activate the C-O bond in methanol, however C-H and O-H bond cleavage are also observed. The addition of the oxo, hydroxo, and methoxo ligands is found to significantly effect the intrinsic reactivity of the ions, relative to V⁺. The reactions of V(CO)₅⁻ with a wide variety of molecules have revealed mechanistic details of the oxidative addition and ligand switching reactions. Steric effects are proposed to account for the selective reactivity of V(CO)₅⁻ with alcohols and amines. Studies of ligand substitution reactions support an electron transfer initiated mechanism, implying that V(CO)₅⁻ has a triplet ground state and a trigonal bipyramidal structure. The chlorine atom transfer reactions of V(CO)₅⁻ with chloromethanes display a correlation with C-CI bond strength, suggesting the mechanism is initiated by oxidative addition of the C-C1 bond or involves a direct chlorine atom transfer. The decomposition of metallocarboxylate anions ([M(CO)ₓ₋₁CO₂]⁻) was studied in an effort to understand the production of CO₂ by metal carbonyl compounds, proposed as intermediates in the Water-Gas shift reaction. The nascent [M(CO)ₓ₋₁C0₂]⁻*, formed by nucleophilic addition of 0⁻ to M(CO)ₓ (M=Pe, Cr, V), is observed to undergo exclusive loss of CO₂ without subsequent decomposition of the product metal carbonyl anion (M(CO)ₓ₋₁⁻) The reaction of P AHs with O⁻ and O₂⁻ were studied, to investigate the potential of isomer differentiation by chemical ionization. These reactions are characterized by a number of reactive pathways, demonstrating the ability to distinguish isomers which cannot be differentiated by other ionization techniques. Kinetic energy release measurements of the S(N)2 reactions of F⁻ with CH3CI, C₆H₅CI, and CH₃COCl have been made using KEICR. The F⁻/CH₃Cl reaction results in a non-statistical energy disposal. The reaction is proposed to proceed by a direct mechanism.
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Parker, Mariah L. "The Investigation of Oxidative Addition Reactions of Metal Complexes in Cross-Coupling Catalytic Cycles Based on a Unique Methodology of Coupled Ion/Ion-Ion/Molecule Reactions." VCU Scholars Compass, 2018. https://scholarscompass.vcu.edu/etd/5651.

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Popular catalytic cycles, such as the Heck, Suzuki, and Negishi, utilize metal centers that oscillate between two oxidation states (II/0) during the three main steps of catalysis: reductive elimination, oxidative addition, and transmetallation. There has been a push to use less toxic, cheaper metal centers in catalytic cycles, leading to interest in first-row transition metals, such as nickel and cobalt. With these metals, the cycles can potentially pass through the +1 oxidation state, which acts as reactive intermediates, undergoing oxidative additions to form products, potentially with radical characteristics. The oxidative addition steps of catalytic cycles are critical to determining overall rates and products, however in many cases, these steps have not been amenable to study, in either condensed phase or gas phase, in the past. Through the use of electron transfer dissociation (ETD) technology on a modified Thermo Electron LTQ XLTM mass spectrometer, it is possible to generate intermediates in these catalytic cycles, including those in unusual oxidation states. Using sequentially coupled ion/ion-ion/molecule reactions, the reduced, reactive intermediate can be readily generated, isolated, and studied.As a model set of reactions, the mono- and bis-phenanthroline complexes of Fe(I), Co(I), Ni(I), Cu(I), and Zn(I) were formed by reduction of the corresponding M(II) species in an ion/ion reaction with the fluoranthenyl radical anion. The chemistry of the M(I) species was probed in ion/molecule reactions with allyl iodide. In order to explore ligand effects and the scope of oxidative addition reagents further, bipyridine and terpyridine were studied with these five first-row transition metal complexes while using an acetate series and other substrates for oxidative additions. Through these studies, the roles of the metal and ligand in dictating the product distributions and reaction rates were assessed. Metal electron count, ligand flexibility, and coordination number are critical factors. The overall reactivity is in accord with density functional theory calculations and mirrors that of proposed intermediates in condensed-phase catalytic cycles. In addition, second- and third-row transition metals (Ru(I), Pd(I), and Pt(I)) were explored with bipyridine, mono- and bis-triphenylphosphine, and 1,2-bis(diphenylphosphino)benzene ligation schemes. A variety of oxidative addition reagents were surveyed to determine the scope of reactivity and preference toward metal-carbon bond formation or carbon radical formation.
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Mahdi, A. M. "A mass spectrometric study of translational energy release in the reactions of gas phase cations." Thesis, University of Essex, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.379376.

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Beelen, Eric Stephan Edmond van. "Proton transfer and ligand exchange induced reactions in the gas phase." [S.l. : Amsterdam : s.n.] ; Universiteit van Amsterdam [Host], 2005. http://dare.uva.nl/document/18421.

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Zhong, Meili. "Kinetics, potential energy surfaces, and structure-reactivity relationships of gas phase ion molecule reactions. /." May be available electronically:, 1997. http://proquest.umi.com/login?COPT=REJTPTU1MTUmSU5UPTAmVkVSPTI=&clientId=12498.

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Hall, Robin Gibson. "The development of a quinquaquadrupole mass spectrometer : the study of ion-molecule reactions in the gas phase using multiple quadrupole instruments." Thesis, University of St Andrews, 1991. http://hdl.handle.net/10023/15506.

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The field of quadrupole mass spectrometry has grown enormously since the early 1980's. The invention of the triple quadrupole mass spectrometer led to the development of tandem quadrupole mass spectrometers of many different configurations. A large number of tandem quadrupole mass spectrometers have also been developed by linking one or more quadrupole mass filters to a traditional magnetic or electric filter. The versatility of multiple quadrupole mass spectrometers along with their potential to rapidly produce a huge amount of data on a particular ion makes them ideal instruments for routine analytical analysis as well as for fundamental research The quinquaquadrupole mass spectrometer has been developed as an extension to the available multiple quadrupole systems. It offers the possibility to obtain even more data on the fragmentation of ions as well as enabling the study of novel ions to be carried out. The development of the quinquaquadrupole mass spectrometer forms the main part of this thesis. Also discussed are the reactions studied to evaluate the instrumental performance. The the ion molecule reactions of some halogen containing cations with saturated and unsaturated hydrocarbons performed on the triple quadrupole mass spectrometer are also discussed.
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Books on the topic "Gas-Phase Ion/Ion Reactions"

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NATO Advanced Study Institute on Fundamentals of Gas Phase Ion Chemistry (1990 Sainte-Odile, France). Fundamentals of gas phase ion chemistry. Dordrecht: Kluwer Academic Publishers in cooperation with NATO Scientific Affairs Division, 1991.

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Read, Paul A. Ion-molecule reactions and cluster ion formation of uranyl and related ions in the gas phase. [s.l.]: typescript, 1989.

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1932-, Jennings Keith R., North Atlantic Treaty Organization. Scientific Affairs Division., and NATO Advanced Study Institute on Fundamentals and Applications of Gas Phase Ion Chemistry (1995 : Grainau, Germany), eds. Fundamentals and applications of gas phase ion chemistry. Dordrecht: Kluwer Academic, 1999.

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Jennings, Keith R., ed. Fundamentals of Gas Phase Ion Chemistry. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3518-4.

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Simpson, Matthew J. Two Studies in Gas-Phase Ion Spectroscopy. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-23129-2.

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Jennings, Keith R., ed. Fundamentals and Applications of Gas Phase Ion Chemistry. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4754-5.

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Adams, N. G. Advances in Gas Phase Ion Chemistry, Volume 4. Burlington: Elsevier, 2001.

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Falcini, Mark R. A. A study of gas phase ion chemistry using high pressure mass spectrometry. [s.l.]: typescript, 1992.

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1930-, Russell David H., ed. Gas phase inorganic chemistry. New York: Plenum Press, 1989.

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Rutherford, Aris, ed. Surveying a dynamical system: A study of the Gray-Scott reaction in a two-phase reactor. Harlow: Longman, 1995.

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Book chapters on the topic "Gas-Phase Ion/Ion Reactions"

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Hiraoka, Kenzo. "Gas-Phase Ion/Molecule Reactions." In Fundamentals of Mass Spectrometry, 109–44. New York, NY: Springer New York, 2013. http://dx.doi.org/10.1007/978-1-4614-7233-9_7.

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Anderson, Scott L. "Semiconductor Cluster Ion Reactions and Energetics." In Fundamentals of Gas Phase Ion Chemistry, 117–30. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3518-4_7.

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Dutuit, O. "Ion Dissociation and Ion-Molecule Reactions Studied with State-Selected Ions." In Fundamentals of Gas Phase Ion Chemistry, 21–54. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3518-4_3.

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Anderson, Scott L. "Vibrational Mode Effects in Polyatomic Ion Reactions." In Fundamentals of Gas Phase Ion Chemistry, 183–96. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3518-4_11.

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Speranza, Maurizio. "Ion Molecule Reactions and Radiation Chemistry." In Fundamentals and Applications of Gas Phase Ion Chemistry, 335–80. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4754-5_13.

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DePuy, Charles, and Hans Grützmacher. "E2/SN2 and Other Organic Ion-Molecule Reactions." In Fundamentals of Gas Phase Ion Chemistry, 373–78. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3518-4_23.

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Tabet, Jean-Claude. "Ion-Molecule Reactions and Stereochemistry in Tandem Mass Spectrometry." In Fundamentals of Gas Phase Ion Chemistry, 351–72. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3518-4_22.

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Prentice, Boone M. "Gas-Phase Ion–Ion Reactions for Lipid Identification in Biological Tissue Sections." In Methods in Molecular Biology, 3–19. New York, NY: Springer US, 2021. http://dx.doi.org/10.1007/978-1-0716-2030-4_1.

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MacMillan, Denise K., and Michael L. Gross. "Tandem Mass Spectrometry and High-Energy Collisional Activation for Studies of Metal Ion-Molecule Reactions." In Gas Phase Inorganic Chemistry, 369–401. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5529-8_12.

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Stace, A. J. "Chemical Reactions in and on Cluster Ions." In Fundamentals of Gas Phase Ion Chemistry, 105–16. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3518-4_6.

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Conference papers on the topic "Gas-Phase Ion/Ion Reactions"

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Manard, Manuel, and clifford Trainham. "Gas-Phase Ion-Neutral Reactions of Cerium Cluster Ions with Deuterium." In 21st Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter. Volume 64, Number 8. Sunday–Friday, June 16–21, 2019; Portland, Oregon. US DOE, 2019. http://dx.doi.org/10.2172/1756594.

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Ferreira Lima, Caio Eduardo, Valdir Guimarães, Maurício Moralles, A. Deppman, C. Krug, G. S. Zahn, J. L. Rios, N. Added, and V. S. Timoteo. "Simulation of heavy ion reactions on gas target with GEANT 4." In XXXII BRAZILIAN WORKSHOP ON NUCLEAR PHYSICS. AIP, 2010. http://dx.doi.org/10.1063/1.3448006.

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Shiels, Oisin, Adam Trevitt, Stephen Blanksby, Gabriel Silva, P. Kelly, and Samuel Marlton. "SPECTROSCOPICALLY IDENTIFYING FROM GAS-PHASE REACTIONS OF DISTONIC BENZONITRILEH<sup>+</sup> RADICAL IONS IN AN ION-TRAP MASS SPECTROMETER." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.wb10.

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Andersson, Martin, Maria Navasa, Jinliang Yuan, and Bengt Sundén. "SOFC Modeling at the Cell Scale Including Hydrogen and Carbon Monoxide as Electrochemically Active Fuels." In ASME 2012 10th International Conference on Fuel Cell Science, Engineering and Technology collocated with the ASME 2012 6th International Conference on Energy Sustainability. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/fuelcell2012-91112.

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Fuel cells are promising for future energy systems, because they are energy efficient and able to use renewable fuels. A fully coupled computational fluid dynamics (CFD) approach based on the finite element method (with the software COMSOL Multiphysics) in two-dimensions is developed to describe an intermediate temperature solid oxide fuel cell (SOFC) single cell. Governing equations covering heat, gas-phase species, momentum, ion and electron transport are implemented and coupled to kinetics describing internal reforming and electrochemical reactions. Both hydrogen and carbon monoxide are considered as electrochemically active fuels within the anode. The activation polarization in the electrodes and the ohmic polarization due to ion transport in the YSZ material are found to be the major part of the potential losses. The activation polarization is the most significant and it is smaller within the cathode compared to the anode for this study. The ion current density and the activation polarization are the highest at the electrolyte-electrode interface and decrease rapidly within the electrodes as the distance from the interface increases. However, the ohmic polarization by ion transfer increases for the positions away from the interface. The addition of the electrochemical reaction with CO as fuel increases the current density. It is concluded that the temperature and current density are strongly integrated and when any of them is changed, the other follows, and the change is accelerated.
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Harouaka, Khadouja, Caleb Allen, Kali Melby, Eric Bylaska, Richard Cox, Greg Eiden, Maria Laura di Vacri, Eric Hoppe, and Isaac Arnquist. "Reaction Roulette: Utilizing Elemental MS/MS for the Characterization of Gas Phase Ion-Molecule Interactions." In Goldschmidt2021. France: European Association of Geochemistry, 2021. http://dx.doi.org/10.7185/gold2021.6355.

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Andersson, Martin, Hedvig Paradis, Jinliang Yuan, and Bengt Sundén. "3D Modeling of an Anode Supported SOFC Using FEM and LBM." In ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology collocated with the ASME 2013 Heat Transfer Summer Conference and the ASME 2013 7th International Conference on Energy Sustainability. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/fuelcell2013-18005.

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Solid oxide fuel cells (SOFCs) are promising as energy producing device, which at this stage of its development will require extensive analysis and benefit from numerical modeling at different time- and length scales. In this study, two models based on finite element method (FEM) and Lattice Boltzmann model (LBM), respectively, are evaluated and compared for an anode-supported SOFC. First, a 3D model is developed based on the FEM, using COMSOL, of a single SOFC operating at an intermediate temperature range. Heat, gas-phase species, momentum, ion and electron transport are implemented and coupled to the kinetics of the electrochemical reactions. Secondly, a 3D model of the porous anode of a SOFC is developed using LBM to investigate the effects of electrochemical reactions on the transport processes at microscale for 3 components (H2, H2O and O2−). Parallel computing in Python is employed through the program Palabos to capture the active microscopic catalytic reaction effects on the heat and mass transport. It is found that LBM can be effectively used at a mesoscale ranging down to a microscale and proven to effectively take care of the interaction between the fluid particles and the walls of the porous media. The 3D LBM model takes into account the transport of oxygen ions within the solid particles of the SOFC anode. Both the oxygen ions and the hydrogen are mainly consumed by the reaction layer. One of the improvements in this study compared to our previous (FEM) models is the captured 3D effects which was not possible in 2D. High current density spots are identified, where the electron transport distance is short and the oxygen concentration is high. The relatively thin cathode results in a significant oxygen mole fraction gradient in the direction normal to the main flow direction.
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Parhizi, Mohammad, K. R. Crompton, and Jason Ostanek. "Probing the Role of Venting and Evaporative Cooling in Thermal Runaway for Small Format Li-Ion Cells." In ASME 2021 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/imece2021-69959.

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Abstract In the present study, a lumped capacitance, 0-D model was developed for simulating thermal runaway of Li-ion battery cells. The model accounts for multi-mode heat transfer, physics associated with gas generation, evaporation of liquid electrolyte, and venting of gases out of the cell during thermal runaway. The model was exercised for two different cases of oven test and external heater. It was found that the role of evaporative cooling changes depending on the state of the decomposition reactions at the time of vent-activation. For oven tests with low temperature and for external heating at slow rates, the energy budget is delicately balanced between decomposition reactions and heat exchange with the surroundings. In these scenarios, the evaporative cooling has a significant effect, and the characteristic temperature decrease after venting is observed. Under faster heating scenarios, vent activation occurs at a time when the decomposition reactions are underway. The evaporative cooling effect is less significant in these scenarios, and the temperature vs. time signature does not show the characteristic temperature decrease. The model presented in this work provides a useful tool for parameter identification, sensitivity analysis, and probing the effects of gas generation, evaporation, and venting.
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Li, Weisi, K. R. Crompton, Christopher Hacker, and Jason Ostanek. "Analysis of Lithium-Ion Battery Cap Structure and Characterization of Venting Parameters." In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-23801.

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Abstract Lithium-ion batteries are a proven energy storage device which continue to gain market share across a wide range of applications. However, the safety of these devices is still a major factor in many applications. In failures which result in thermal runaway, a series of chemical reactions are initiated which produce a large quantity of gas and heat. The pressure and temperature inside the battery rise sharply and may cause fire or explosion. The lithium-ion battery vent cap is a key safety device used in 18650 format cells to prevent an energetic failure of the metal casing. In this paper, the cap structure and venting parameters of three cap designs are analyzed. The venting parameters investigated were the open flow area and discharge coefficient. Open flow area through different components of the cap assembly were measured using 3D x-ray scans. A new experimental apparatus was used to measure mass flowrate and pressure ratio across the battery cap, which allowed calculation of discharge coefficient. Results indicate that discharge coefficients follow the same trend as a sharp-edged orifice, albeit at a reduced magnitude due to the more tortuous flow path. A semi-empirical model is proposed to simulate mass flow through the battery cap.
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Chivas, Robert, Niru Dandekar, Scott Silverman, Roddy Cruz, and Michael DiBattista. "Preparation of Wafer Level Packaged Integrated Circuits Using Pulsed Laser Assisted Chemical Etching." In ISTFA 2012. ASM International, 2012. http://dx.doi.org/10.31399/asm.cp.istfa2012p0491.

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Abstract Pulsed Laser Assisted Chemical Etching (PLACE) is an advanced method of surface preparation that etches backside silicon to ultra-thin remaining layer thickness for Focused Ion Beam (FIB) circuit edit and failure analysis of Wafer Level Packages (WLP). PLACE can achieve ultra-high purity and fine dimensional control since it is a dry process relying on pyrolytic vapor phase reactions initiated, and constrained, by a pulsed laser.
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Krzhizhanovskaya, Valeria, Denis Ivanov, Yuriy Gorbachev, and Alexander Smirnov. "Multiphysics Multi-Model Simulation of Large-Area Plasma Chemical Reactors." In ASME 2009 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2009. http://dx.doi.org/10.1115/detc2009-87039.

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Facing an ever-growing demand for large-area solar cells and flat-panel displays, the industry strives to produce larger, cheaper and better performing thin films. Computer simulation has proved to be a reliable and cost-efficient way to optimize existing technologies, to develop and test new ideas. The most widely used technology of thin film production is plasma enhanced chemical vapor deposition (PECVD), which involves multiple physical and chemical processes: electromagnetic wave propagation, plasma-chemical processes (ionization, dissociation, excitation, recombination, attachment, ion bombardment, etc.), convective and diffusive transport, thermal effects, gas-phase chemical reactions, heterogeneous reactions on the surface, and the target process of film growth. The temporal and spatial scales of these processes span many orders of magnitude (from nanoseconds to hours and from Angstrom to meters). Modeling these coupled processes with a fine level of detail and appropriate scale in three dimensions is still out of reach of modern computational resources; and special modeling and simulation approaches are required to meet the challenge [1].
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Reports on the topic "Gas-Phase Ion/Ion Reactions"

1

Ervin, Kent M. Hydrocarbon radical thermochemistry: Gas-phase ion chemistry techniques. Office of Scientific and Technical Information (OSTI), March 2014. http://dx.doi.org/10.2172/1124116.

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Depuy, Charles H., and Veronica M. Bierbaum. Gas Phase Ion-Molecule Chemistry of Phosphorus and Sulfur Compounds. Fort Belvoir, VA: Defense Technical Information Center, March 1988. http://dx.doi.org/10.21236/ada192125.

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DePuy, C. H., and V. M. Bierbaum. Gas Phase Ion-Molecule Chemistry of Carbon, Nitrogen and Oxygen Compounds. Fort Belvoir, VA: Defense Technical Information Center, January 1985. http://dx.doi.org/10.21236/ada152876.

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Hierl, Peter M. Gas-Phase Reactions of Negative Ions at Hyperthermal Energies. Fort Belvoir, VA: Defense Technical Information Center, February 2001. http://dx.doi.org/10.21236/ada387758.

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Hase, William L. Direct Dynamics Simulations of Gas-Phase, Gas-Surface and Condensed Phase Reactions Important in the Space Environment. Fort Belvoir, VA: Defense Technical Information Center, April 2011. http://dx.doi.org/10.21236/ada547043.

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Locke, B. R., R. J. Clark, G. Sathiamoorthy, and W. C. Finney. Reactions of Isotopically Labeled Nitric Oxide (N15O) in a Gas Phase Corona Reactor. Fort Belvoir, VA: Defense Technical Information Center, December 1997. http://dx.doi.org/10.21236/ada368844.

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Vaghjiani, Ghanshyam L. Kinetics of OH Reactions with N2H4, CH3NHNH2 and (CH3)2NNH2 in the Gas Phase. Fort Belvoir, VA: Defense Technical Information Center, October 2000. http://dx.doi.org/10.21236/ada409315.

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Freiser, B. S. Reactions of metal ions and their clusters in the gas phase using laser ionization: Fourier transform mass spectrometry. Office of Scientific and Technical Information (OSTI), November 1992. http://dx.doi.org/10.2172/7139121.

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Freiser, B. S. Reactions of metal ions and their clusters in the gas phase using laser ionization--Fourier transform mass spectrometry. Office of Scientific and Technical Information (OSTI), September 1990. http://dx.doi.org/10.2172/6020353.

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Vaghjiani, Ghanshyam L. Kinetic Studies of UV/Vis-Chemiluminescence in the CH + O2 Gas Phase Reaction. Fort Belvoir, VA: Defense Technical Information Center, February 2003. http://dx.doi.org/10.21236/ada412562.

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