Hydration of ion exchangers: Thermodynamics and quantum chemistry calculations. III. The state of the proton and water molecules in hydrogen form of sulfostyrene ion exchangers

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• 作者：Vladimir Soldatov^a ; ^b ; ^{soldatov@ifoch.bas-net.by" class="auth_mail" title="E-mail the corresponding author} ; Vladimir Zelenkovskii^a ; Eugeny Kosandrovich^a
• 关键词：Sulfonic resins ; Proton hydration ; Computer modelling of ion exchangers ; Thermodynamics of water sorption ; Quantum chemistry calculations
• 刊名：Reactive and Functional Polymers
• 出版年：2016
• 出版时间：May 2016
• 年：2016
• 卷：102
• 期：Complete
• 页码：156-164
• 全文大小：1701 K

文摘

Information on the state of proton and water molecules in sulfostyrene ion exchangers was obtained by joint application of thermodynamic and quantum chemistry methods to experimental water sorption isotherms from paper B.R. Sundheim, M.H. Waxman, H.P. Gregor, J. Phys. Chem., 57: 9 (1953) 974–978. The model of Predominant Hydrates in combination with non-empirical quantum chemical calculation was used for calculation of theoretical water sorption isotherms. The experimental water sorption isotherms can be accurately described by the model accounting for the presence in the resins with different cross-linkages (0.4–23% DVB) of four hydrates (H₃O⁺; H₃O⁺·H₂O; H₃O⁺·2H₂O; H₃O⁺·6H₂O) with practically the same Gibbs energy formation (stability constants). The IR and Raman spectra of dry and hydrated resins were interpreted by comparing theoretically calculated spectra of p-ethylbenzene sulfonic acid and experimental ones. Some corrections to their interpretation were suggested. The spectra show that complete dissociation of sulfonic groups occurs after sorption by the resin three water molecules per sulfonic group.