Theoretical study of the Grotthuss mechanism for hydroxide ions in a homogeneous membrane used in alkaline fuel cells

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dc.contributor.advisorRibadeneira Paz, Rafael Estebanspa
dc.contributor.authorCastañeda Ramírez, Sergiospa
dc.contributor.corporatenameUniversidad Nacional de Colombia - Sede Medellínspa
dc.contributor.researchgroupGrupo Kimeraspa
dc.date.accessioned2020-09-04T19:18:45Zspa
dc.date.available2020-09-04T19:18:45Zspa
dc.date.issued2020-08-30spa
dc.description.abstractSe realizaron simulaciones computacionales para analizar y caracterizar el transporte por difusión estructural a través de la membrana de intercambio aniónico (AEM) funcionalizada de poliestireno-bloque-poli(etileno-ran-butileno)-bloque-poliestireno (QSEBS). Primero, se realizaron simulaciones utilizando la teoría funcionales de densidad (DFT) para generar la estructura de un segmento hidratado de la membrana QSEBS en dos niveles de hidratación. En segundo lugar, se realizaron simulaciones de dinámica molecular ab initio (AIMD) para identificar y describir las características de la difusión estructural con respecto a la hidratación del polímero conductor, y la localización y patrón de solvatación de los iones hidróxido. Luego, se estimaron la difusividad y conductividad del ion hidróxido y se compararon con los datos de simulaciones en agua pura, otras AEM, y la conductividad experimental para QSEBS hidratado. Finalmente, se presenta una imagen detallada de la difusión estructural en una AEM hidratada junto con una guía, basada en hallazgos obtenidos de las simulaciones, que compila las características clave que debe tener una AEM para promover un transporte eficiente por difusión estructural en cualquier nivel de hidratación y, por lo tanto, logre la mayor conductividad de hidróxido posible.spa
dc.description.abstractComputational simulations are carried out to analyze and characterize the transport via structural diffusion through the functionalized polystyrene-block-poly(ethylene-ran-butylene)-block-polystyrene (QSEBS) anion-exchange membrane (AEM). First, simulations using density functional theory (DFT) are performed to generate the structure of a hydrated segment of QSEBS membrane at two hydration levels. Second, ab initio molecular dynamics (AIMD) simulations are performed to identify and describe the characteristics of structural diffusion with respect to hydration of the conductive polymer and location and solvation pattern of hydroxide ions. Then, hydroxide diffusivity and conductivity are estimated and compared with data from simulations in bulk water, other AEM systems and experimental conductivity for hydrated QSEBS. Finally, a detailed picture of structural diffusion in a hydrated AEM is presented along with a guideline based on insights obtained from simulations that compiles the key characteristics that an AEM should have to promote an efficient transport by structural diffusion at any hydration level, and, thus, achieving the highest hydroxide conductivity as possible.spa
dc.description.additionalLine of research: Electrochemistry/Nanotechnologyspa
dc.description.degreelevelDoctoradospa
dc.format.extent148spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.citationCastañeda, S. (2020). Theoretical study of the Grotthuss mechanism for hydroxide ions in a homogeneous membrane used in alkaline fuel cells. Universidad Nacional de Colombia, Medellín, Colombia.spa
dc.identifier.urihttps://repositorio.unal.edu.co/handle/unal/78388
dc.language.isoengspa
dc.publisher.branchUniversidad Nacional de Colombia - Sede Medellínspa
dc.publisher.departmentDepartamento de Procesos y Energíaspa
dc.publisher.programMedellín - Minas - Doctorado en Ingeniería - Sistemas Energéticosspa
dc.relation.referencesY. Wang, K.S. Chen, J. Mishler, S.C. Cho, X.C. Adroher, A review of polymer electrolyte membrane fuel cells: Technology, applications, and needs on fundamental research, Appl. Energy. 88 (2011) 981–1007. https://doi.org/10.1016/j.apenergy.2010.09.030.spa
dc.relation.referencesX. Yu, S. Ye, Recent advances in activity and durability enhancement of Pt/C catalytic cathode in PEMFC. Part I. Physico-chemical and electronic interactions between Pt and carbon support, and activity enhancement of Pt/C catalyst, J. Power Sources. 172 (2007) 133–144. https://doi.org/10.1016/j.jpowsour.2007.07.049.spa
dc.relation.referencesG. Merle, M. Wessling, K. Nijmeijer, Anion exchange membranes for alkaline fuel cells: A review, J. Memb. Sci. 377 (2011) 1–35. https://doi.org/10.1016/j.memsci.2011.04.043.spa
dc.relation.referencesK.N. Grew, W.K.S. Chiu, A Dusty Fluid Model for Predicting Hydroxyl Anion Conductivity in Alkaline Anion Exchange Membranes, J. Electrochem. Soc. 157 (2010) B327. https://doi.org/10.1149/1.3273200.spa
dc.relation.referencesE. Antolini, E.R. Gonzalez, Alkaline direct alcohol fuel cells, J. Power Sources. 195 (2010) 3431–3450. https://doi.org/10.1016/j.jpowsour.2009.11.145.spa
dc.relation.referencesQ.H. Zeng, Q.L. Liu, I. Broadwell, A.M. Zhu, Y. Xiong, X.P. Tu, Anion exchange membranes based on quaternized polystyrene-block-poly(ethylene-ran-butylene)-block-polystyrene for direct methanol alkaline fuel cells, J. Memb. Sci. 349 (2010) 237–243. https://doi.org/10.1016/j.memsci.2009.11.051.spa
dc.relation.referencesL. Sun, J. Guo, J. Zhou, Q. Xu, D. Chu, R. Chen, Novel nanostructured high-performance anion exchange ionomers for anion exchange membrane fuel cells, J. Power Sources. 202 (2012) 70–77. https://doi.org/10.1016/j.jpowsour.2011.11.023.spa
dc.relation.referencesA.D. Mohanty, C.Y. Ryu, Y.S. Kim, C. Bae, Stable Elastomeric Anion Exchange Membranes Based on Quaternary Ammonium-Tethered Polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene Triblock Copolymers, Macromolecules. 48 (2015) 7085–7095. https://doi.org/10.1021/acs.macromol.5b01382.spa
dc.relation.referencesP. Dai, Z.H. Mo, R.W. Xu, S. Zhang, Y.X. Wu, Cross-Linked Quaternized Poly(styrene-b-(ethylene-co-butylene)-b-styrene) for Anion Exchange Membrane: Synthesis, Characterization and Properties, ACS Appl. Mater. Interfaces. 8 (2016) 20329–20341. https://doi.org/10.1021/acsami.6b04590.spa
dc.relation.referencesS. Castañeda, C.I. Sánchez, Modeling and analysis of ion transport through anion exchange membranes used in alkaline fuel cells, ECS Trans. 50 (2012) 2091–2107.spa
dc.relation.referencesJ.R. Varcoe, P. Atanassov, D.R. Dekel, A.M. Herring, M. a. Hickner, P. a. Kohl, A.R. Kucernak, W.E. Mustain, K. Nijmeijer, K. Scott, T. Xu, L. Zhuang, Anion-exchange membranes in electrochemical energy systems, Energy Environ. Sci. 7 (2014) 3135–3191. https://doi.org/10.1039/b000000x.spa
dc.relation.referencesZ.F. Pan, L. An, T.S. Zhao, Z.K. Tang, Advances and challenges in alkaline anion exchange membrane fuel cells, Prog. Energy Combust. Sci. 66 (2018) 141–175. https://doi.org/10.1016/j.pecs.2018.01.001.spa
dc.relation.referencesV. Vijayakumar, S.Y. Nam, Recent advancements in applications of alkaline anion exchange membranes for polymer electrolyte fuel cells, J. Ind. Eng. Chem. 70 (2019) 70–86. https://doi.org/10.1016/j.jiec.2018.10.026.spa
dc.relation.referencesK. Matsuoka, Y. Iriyama, T. Abe, M. Matsuoka, Z. Ogumi, Alkaline direct alcohol fuel cells using an anion exchange membrane, J. Power Sources. 150 (2005) 27–31. https://doi.org/10.1016/j.jpowsour.2005.02.020.spa
dc.relation.referencesM. Cifrain, K.. Kordesch, Advances, aging mechanism and lifetime in AFCs with circulating electrolytes, J. Power Sources. 127 (2004) 234–242. https://doi.org/10.1016/j.jpowsour.2003.09.019.spa
dc.relation.referencesB. Pivovar, 2011 Alkaline Membrane Fuel Cell Workshop Final Report, in: Alkaline Membr. Fuel Cell Work., Arlington, 2011: pp. 1–24.spa
dc.relation.referencesJ. Cheng, G. He, F. Zhang, A mini-review on anion exchange membranes for fuel cell applications: Stability issue and addressing strategies, Int. J. Hydrogen Energy. 40 (2015) 7348–7360. https://doi.org/10.1016/j.ijhydene.2015.04.040.spa
dc.relation.referencesM.A. Hickner, A.M. Herring, E.B. Coughlin, Anion exchange membranes: Current status and moving forward, J. Polym. Sci. Part B Polym. Phys. 51 (2013) 1727–1735. https://doi.org/10.1002/polb.23395.spa
dc.relation.referencesS. Maurya, S.-H. Shin, Y. Kim, S.-H. Moon, A review on recent developments of anion exchange membranes for fuel cells and redox flow batteries, RSC Adv. 5 (2015) 37206–37230. https://doi.org/10.1039/C5RA04741B.spa
dc.relation.referencesS. Gottesfeld, D.R. Dekel, M. Page, C. Bae, Y. Yan, P. Zelenay, Y.S. Kim, Anion exchange membrane fuel cells: Current status and remaining challenges, J. Power Sources. 375 (2018) 170–184. https://doi.org/10.1016/j.jpowsour.2017.08.010.spa
dc.relation.referencesD.R. Dekel, Review of cell performance in anion exchange membrane fuel cells, J. Power Sources. 375 (2018) 158–169. https://doi.org/10.1016/j.jpowsour.2017.07.117.spa
dc.relation.referencesA.Z. Weber, J. Newman, Transport in Polymer-Electrolyte Membranes I. Physical Model, J. Electrochem. Soc. 150 (2003) A1008. https://doi.org/10.1149/1.1580822.spa
dc.relation.referencesA.Z. Weber, J. Newman, Transport in Polymer-Electrolyte Membranes II. Mathematical Model, J. Electrochem. Soc. 151 (2004) A311. https://doi.org/10.1149/1.1639157.spa
dc.relation.referencesA.Z. Weber, J. Newman, Transport in Polymer-Electrolyte Membranes III. Model Validation in a Simple Fuel-Cell Model, J. Electrochem. Soc. 151 (2004) A326. https://doi.org/10.1149/1.1639158.spa
dc.relation.referencesS. Castañeda Ramírez, R. Ribadeneira, Hydroxide Transport in Anion-Exchange Membranes for Alkaline Fuel Cells, in: S. Karakus (Ed.), New Trends Ion Exch. Stud., First, IntechOpen, Croatia, 2018: pp. 51–69. https://doi.org/10.5772/intechopen.77148.spa
dc.relation.referencesM.E. Tuckerman, D. Marx, M. Parrinello, The nature and transport mechanism of hydrated hydroxide ions in aqueous solution, Nature. 417 (2002) 925–929. https://doi.org/10.1038/nature00794.1.spa
dc.relation.referencesM.E. Tuckerman, A. Chandra, D. Marx, Structure and dynamics of OH-(aq)., Acc. Chem. Res. 39 (2006) 151–8. https://doi.org/10.1021/ar040207n.spa
dc.relation.referencesD. Marx, A. Chandra, M.E. Tuckerman, Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton., Chem. Rev. 110 (2010) 2174–2216. https://doi.org/10.1021/cr900233f.spa
dc.relation.referencesP. Atkins, J. De Paula, Atkins’ Physical Chemistry, 8th ed., Oxford University Press, New York, 2006. https://doi.org/10.1039/c1cs15191f.spa
dc.relation.referencesA. Botti, F. Bruni, S. Imberti, M. a Ricci, a K. Soper, Ions in water: the microscopic structure of concentrated NaOH solutions., J. Chem. Phys. 120 (2004) 10154–62. https://doi.org/10.1063/1.1705572.spa
dc.relation.referencesS. McLain, S. Imberti, A. Soper, A. Botti, F. Bruni, M. Ricci, Structure of 2 molar NaOH in aqueous solution from neutron diffraction and empirical potential structure refinement, Phys. Rev. B. 74 (2006) 094201. https://doi.org/10.1103/PhysRevB.74.094201.spa
dc.relation.referencesM. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello, Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water, J. Chem. Phys. 103 (1995) 150–161. https://doi.org/10.1063/1.469654.spa
dc.relation.referencesP. Choi, N.H. Jalani, R. Datta, Thermodynamics and Proton Transport in Nafion II. Proton Diffusion Mechanisms and Conductivity, J. Electrochem. Soc. 152 (2005) E123. https://doi.org/10.1149/1.1859814.spa
dc.relation.referencesG.S. Hwang, M. Kaviany, J.T. Gostick, B. Kientiz, A.Z. Weber, M.H. Kim, Role of water states on water uptake and proton transport in Nafion using molecular simulations and bimodal network, Polymer (Guildf). 52 (2011) 2584–2593. https://doi.org/10.1016/j.polymer.2011.03.056.spa
dc.relation.referencesM. Eikerling, A.A. Kornyshev, A.M. Kuznetsov, J. Ulstrup, S. Walbran, Mechanisms of Proton Conductance in Polymer Electrolyte Membranes, J. Phys. Chem. B. 105 (2001) 3646–3662. https://doi.org/10.1021/jp003182s.spa
dc.relation.referencesD. Marx, Throwing Tetrahedral Dice, Science (80-. ). 303 (2004) 634–636.spa
dc.relation.referencesZ. Ma, M.E. Tuckerman, On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature, Chem. Phys. Lett. 511 (2011) 177–182. https://doi.org/10.1016/j.cplett.2011.05.066.spa
dc.relation.referencesD. Marx, Proton transfer 200 years after von Grotthuss: insights from ab initio simulations., Chemphyschem. 7 (2006) 1848–70. https://doi.org/10.1002/cphc.200600128.spa
dc.relation.referencesG. Yang, J. Hao, J. Cheng, N. Zhang, G. He, F. Zhang, C. Hao, Hydroxide ion transfer in anion exchange membrane: A density functional theory study, Int. J. Hydrogen Energy. 41 (2016) 6877–6884. https://doi.org/10.1016/j.ijhydene.2016.03.067.spa
dc.relation.referencesC. Chen, Y.L.S. Tse, G.E. Lindberg, C. Knight, G.A. Voth, Hydroxide Solvation and Transport in Anion Exchange Membranes, J. Am. Chem. Soc. 138 (2016) 991–1000. https://doi.org/10.1021/jacs.5b11951.spa
dc.relation.referencesW. Zhang, A.C.T. Van Duin, ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane, J. Phys. Chem. C. 119 (2015) 27727–27736. https://doi.org/10.1021/acs.jpcc.5b07271.spa
dc.relation.referencesD. Dong, W. Zhang, A.C.T. Van Duin, D. Bedrov, Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations, J. Phys. Chem. Lett. 9 (2018) 825–829. https://doi.org/10.1021/acs.jpclett.8b00004.spa
dc.relation.referencesW. Zhang, D. Dong, D. Bedrov, A.C.T. Van Duin, Hydroxide transport and chemical degradation in anion exchange membranes: A combined reactive and non-reactive molecular simulation study, J. Mater. Chem. A. 7 (2019) 5442–5452. https://doi.org/10.1039/c8ta10651g.spa
dc.relation.referencesD. Muñoz-Santiburcio, D. Marx, On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores, Nat. Commun. 7 (2016) 1–9. https://doi.org/10.1038/ncomms12625.spa
dc.relation.referencesT. Zelovich, Z. Long, M. Hickner, S.J. Paddison, C. Bae, M.E. Tuckerman, Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes, J. Phys. Chem. C. 123 (2019) 4638–4653. https://doi.org/10.1021/acs.jpcc.8b10298.spa
dc.relation.referencesT. Zelovich, L. Vogt-Maranto, M.A. Hickner, S.J. Paddison, C. Bae, D.R. Dekel, M.E. Tuckerman, Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics, Chem. Mater. 31 (2019) 5778–5787. https://doi.org/10.1021/acs.chemmater.9b01824.spa
dc.relation.referencesD. Marx, J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, 2009. http://medcontent.metapress.com/index/A65RM03P4874243N.pdf (accessed October 7, 2013).spa
dc.relation.referencesK.-D. Kreuer, S.J. Paddison, E. Spohr, M. Schuster, Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology., Chem. Rev. 104 (2004) 4637–78. http://www.ncbi.nlm.nih.gov/pubmed/15669165.spa
dc.relation.referencesM.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Second, Oxford University Press, Oxford, 2017.spa
dc.relation.referencesF. Tassone, F. Mauri, R. Car, Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations, Phys. Rev. B. 50 (1994) 10561–10573. https://doi.org/10.1103/PhysRevB.50.10561.spa
dc.relation.referencesP. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials., J. Phys. Condens. Matter. 21 (2009) 395502. https://doi.org/10.1088/0953-8984/21/39/395502.spa
dc.relation.referencesF. Sepehr, H. Liu, X. Luo, C. Bae, M.E. Tuckerman, M.A. Hickner, S.J. Paddison, Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers, Macromolecules. 50 (2017) 4397−4405. https://doi.org/10.1021/acs.macromol.7b00082.spa
dc.relation.referencesB. Heck, P. Arends, M. Ganter, J. Kressler, B, SAXS and TEM Studies on Poly (styrene)-block-poly (ethene-co-but-1-ene)-block-poly (styrene) in Bulk and at Various Interfaces, Macromolecules. 9297 (1997) 4559–4566. http://pubs.acs.org/doi/abs/10.1021/ma9617072.spa
dc.relation.referencesB. Abu-Sharkh, A. Alsunaidi, Morphology and conformation analysis of self-assembled triblock copolymer melts, Macromol. Theory Simulations. 15 (2006) 507–515. https://doi.org/10.1002/mats.200600014spa
dc.relation.referencesT.L. Chantawansri, T.W. Sirk, Y.R. Sliozberg, Entangled triblock copolymer gel: Morphological and mechanical properties, J. Chem. Phys. 138 (2013) 1–11. https://doi.org/10.1063/1.4774373.spa
dc.relation.referencesS.S. Tallury, R.J. Spontak, M. a Pasquinelli, Dissipative particle dynamics of triblock copolymer melts: A midblock conformational study at moderate segregation., J. Chem. Phys. 141 (2014) 244911. https://doi.org/10.1063/1.4904388.spa
dc.relation.referencesJ.A. Morrone, K.E. Haslinger, M.E. Tuckerman, Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions, J. Phys. Chem. B. 110 (2006) 3712–3720. https://doi.org/10.1021/jp0554036.spa
dc.relation.referencesA. Chandra, M.E. Tuckerman, D. Marx, Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions, Phys. Rev. Lett. 99 (2007) 1–4. https://doi.org/10.1103/PhysRevLett.99.145901.spa
dc.relation.referencesM.E. Tuckerman, A. Chandra, D. Marx, A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases, J. Chem. Phys. 133 (2010). https://doi.org/10.1063/1.3474625.spa
dc.relation.referencesB. V. Merinov, W.A. Goddard, Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices, J. Memb. Sci. 431 (2013) 79–85. https://doi.org/10.1016/j.memsci.2012.12.010.spa
dc.relation.referencesH.N. Sarode, G.E. Lindberg, Y. Yang, L.E. Felberg, G. a. Voth, A.M. Herring, Insights into the transport of aqueous quaternary ammonium cations: A combined experimental and computational study, J. Phys. Chem. B. 118 (2014) 1363–1372. https://doi.org/10.1021/jp4085662.spa
dc.relation.referencesS. Chempath, B.R. Einsla, L.R. Pratt, C.S. Macomber, J.M. Boncella, J.A. Rau, B.S. Pivovar, Mechanism of Tetraalkylammonium Headgroup Degradation in Alkaline Fuel Cell Membranes, J. Phys. Chem. C. 112 (2008) 3179–3182. https://doi.org/10.1021/jp7115577.spa
dc.relation.referencesS. Chempath, J.M. Boncella, L.R. Pratt, N. Henson, B.S. Pivovar, Density Functional Theory Study of Degradation of Tetraalkylammonium Hydroxides, J. Phys. Chem. C. 114 (2010) 11977–11983. https://doi.org/10.1021/jp9122198.spa
dc.relation.referencesH. Long, K. Kim, B.S. Pivovar, Hydroxide Degradation Pathways for Substituted Trimethylammonium Cations: A DFT Study, J. Phys. Chem. C. 116 (2012) 9419–9426. https://doi.org/10.1021/jp3014964.spa
dc.relation.referencesA.S. Davies, W.O. George, S.T. Howard, Ab initio and DFT computer studies of complexes of quaternary nitrogen cations: trimethylammonium, tetramethylammonium, trimethylethylammonium, choline and acetylcholine with hydroxide, fluoride and chloride anions, Phys. Chem. Chem. Phys. 5 (2003) 4533. https://doi.org/10.1039/b307534f.spa
dc.relation.referencesF.H. Allen, O. Kennard, D.G. Watson, L. Brammer, A.G. Orpen, R. Taylor, Tables of Bond Lengths determined by X-Ray and Neutron Diffraction. Part 1. Bond Lengths in Organic Compounds, J. Chem. Soc. Perkin Trans. 2. (1987) 1–19.spa
dc.relation.referencesP. Macchi, D.M. Proserpio, A. Sironi, Experimental electron density in a transition metal dimer: Metal-metal and metal-ligand bonds, J. Am. Chem. Soc. 120 (1998) 13429–13435. https://doi.org/10.1021/ja982903m.spa
dc.relation.referencesP. Macchi, A. Sironi, Chemical bonding in transition metal carbonyl clusters: Complementary analysis of theoretical and experimental electron densities, Coord. Chem. Rev. 238–239 (2003) 383–412. https://doi.org/10.1016/S0010-8545(02)00252-7.spa
dc.relation.referencesB. Silvi, R.J. Gillespie, C. Gatti, Electron Density Analysis, Elsevier Ltd., 2013. https://doi.org/10.1016/B978-0-08-097774-4.00227-8.spa
dc.relation.referencesS.J. Paddison, J.A. Elliott, On the consequences of side chain flexibility and backbone conformation on hydration and proton dissociation in perfluorosulfonic acid membranes., Phys. Chem. Chem. Phys. 8 (2006) 2193–203. https://doi.org/10.1039/b602188c.spa
dc.relation.referencesP. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L.Å. Näslund, T.K. Hirsch, L. Ojamäe, P. Glatzel, L.G.M. Pettersson, A. Nilsson, The Structure of the First Coordination Shell in Liquid Water, Science (80-. ). 304 (2004) 995–999.spa
dc.relation.referencesS. Castañeda, R. Ribadeneira, Theoretical Description of the Structural Characteristics of the Quaternized SEBS Anion-Exchange Membrane Using DFT, J. Phys. Chem. C. 119 (2015) 28235–28246. https://doi.org/10.1021/acs.jpcc.5b07166.spa
dc.relation.referencesO. Poizat, G. Buntinx, Probing the Dynamics of Solvation and Structure of the OH- Ion in Aqueous Solution from Picosecond Transient Absorption Measurements, Molecules. 15 (2010) 3366–3377. https://doi.org/10.3390/molecules15053366.spa
dc.relation.referencesW. Humphrey, A. Dalke, K. Schulten, VMD: Visual Molecular Dynamics, J. Mol. Graph. 14 (1996) 33–38.spa
dc.relation.referencesB.N. Cassenti, K.N. Grew, W.K.S. Chiu, The Use of Statistical Mechanics for Hydroxyl Ion Transport in an Alkaline Anion-Exchange Membrane, ECS Trans. 33 (2010) 1875–1887.spa
dc.relation.referencesW.Y. Hsu, T.D. Gierke, Ion transport and clustering in nafion perfluorinated membranes, J. Memb. Sci. 13 (1983) 307–326. https://doi.org/10.1016/S0376-7388(00)81563-X.spa
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dc.rights.licenseAtribución-NoComercial 4.0 Internacionalspa
dc.rights.spaAcceso abiertospa
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/spa
dc.subject.ddc660 - Ingeniería químicaspa
dc.subject.proposalFuel Celleng
dc.subject.proposalCelda de combustiblespa
dc.subject.proposalAnion-Exchange Membraneeng
dc.subject.proposalMembrana de intercambio aniónicospa
dc.subject.proposalIonic Conductivityeng
dc.subject.proposalConductividad iónicaspa
dc.subject.proposalDifusión estructuralspa
dc.subject.proposalStructural Diffusioneng
dc.subject.proposalDensity Functional Theoryeng
dc.subject.proposalTeoría de funcionales de densidadspa
dc.subject.proposalab initio Molecular Dynamicseng
dc.subject.proposalDinámica molecular ab-initiospa
dc.subject.proposalab initio Molecular Dynamicsspa
dc.titleTheoretical study of the Grotthuss mechanism for hydroxide ions in a homogeneous membrane used in alkaline fuel cellsspa
dc.title.alternativeEstudio teórico del mecanismo de Grotthuss para iones hidróxido en una membrana homogénea usada en celdas de combustible alcalinasspa
dc.typeTrabajo de grado - Doctoradospa
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dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aaspa
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Tesis de Doctorado en Ingeniería - Sistemas Energéticos
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Doctorado en Ingeniería - Sistemas Energéticos