Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium. 2012

Takahiro Ohkubo, and Koh Kidena, and Naohiko Takimoto, and Akihiro Ohira
Applied Chemistry and Biotechnology, Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba 263-8522, Japan. ohkubo.takahiro@faculty.chiba-u.jp

We measured the self-diffusion coefficients of water in a Nafion membrane and two sulfonated polyethersulfone (SPES) membranes with varying ion-exchange capacities (IEC) in terms of relative humidity using the pulse field gradient NMR (PFG-NMR) technique. The self-diffusion coefficients were plotted against the number of water molecules per sulfonic acid group, λ, and compare these values with the results of molecular dynamics (MD) simulations. Classical MD simulations for all membranes were carried out using a consistent force field at λ = 3, 6, 9, 12, and 15. The dynamic properties of water (H(2)O) and hydronium (H(3)O(+)) on a molecular level were estimated as self-diffusion coefficients and residence times around a sulfonate group ([Formula: see text]). The diffusion coefficients of H(2)O and H(3)O(+) followed the order, Nafion > SPES with IEC = 1.4 > SPES with IEC = 1.0 > SPES with IEC = 0.75, which agreed with the experimental data. The residence time distribution of H(2)O around [Formula: see text] in Nafion was in the range of 1-6 ps, whereas H(2)O in the SPES exhibited a residence time of greater than 20 ps.

UI MeSH Term Description Entries
D008567 Membranes, Artificial Artificially produced membranes, such as semipermeable membranes used in artificial kidney dialysis (RENAL DIALYSIS), monomolecular and bimolecular membranes used as models to simulate biological CELL MEMBRANES. These membranes are also used in the process of GUIDED TISSUE REGENERATION. Artificial Membranes,Artificial Membrane,Membrane, Artificial
D009861 Onium Compounds Ions with the suffix -onium, indicating cations with coordination number 4 of the type RxA+ which are analogous to QUATERNARY AMMONIUM COMPOUNDS (H4N+). Ions include phosphonium R4P+, oxonium R3O+, sulfonium R3S+, chloronium R2Cl+ Compounds, Onium
D011108 Polymers Compounds formed by the joining of smaller, usually repeating, units linked by covalent bonds. These compounds often form large macromolecules (e.g., BIOPOLYMERS; PLASTICS). Polymer
D004058 Diffusion The tendency of a gas or solute to pass from a point of higher pressure or concentration to a point of lower pressure or concentration and to distribute itself throughout the available space. Diffusion, especially FACILITATED DIFFUSION, is a major mechanism of BIOLOGICAL TRANSPORT. Diffusions
D005465 Fluorocarbon Polymers Fluorinated Polymer,Fluorinated Polymers,Fluorocarbon Polymer,Fluorocarbon Resin,Fluorocarbon Resins,Fluoropolymers,Fluoropolymer,Polymer, Fluorinated,Polymer, Fluorocarbon,Polymers, Fluorinated,Polymers, Fluorocarbon,Resin, Fluorocarbon,Resins, Fluorocarbon
D013450 Sulfones Sulfone
D014867 Water A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) Hydrogen Oxide
D056004 Molecular Dynamics Simulation A computer simulation developed to study the motion of molecules over a period of time. Molecular Dynamics Simulations,Molecular Dynamics,Dynamic, Molecular,Dynamics Simulation, Molecular,Dynamics Simulations, Molecular,Dynamics, Molecular,Molecular Dynamic,Simulation, Molecular Dynamics,Simulations, Molecular Dynamics
D019906 Nuclear Magnetic Resonance, Biomolecular NMR spectroscopy on small- to medium-size biological macromolecules. This is often used for structural investigation of proteins and nucleic acids, and often involves more than one isotope. Biomolecular Nuclear Magnetic Resonance,Heteronuclear Nuclear Magnetic Resonance,NMR Spectroscopy, Protein,NMR, Biomolecular,NMR, Heteronuclear,NMR, Multinuclear,Nuclear Magnetic Resonance, Heteronuclear,Protein NMR Spectroscopy,Biomolecular NMR,Heteronuclear NMR,Multinuclear NMR,NMR Spectroscopies, Protein,Protein NMR Spectroscopies,Spectroscopies, Protein NMR,Spectroscopy, Protein NMR

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