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1-34 Nanoscale Structures of Radiation-Grafted Polymer Electrolyte Membranes Investigated by Dissipative Particle Dynamics Simulation S. Sawada a) , T. Yamaki a) , A. Suzuki b) , T. Terai b) and Y. Maekawa a) a) Environment and Industrial Materials Research Division, QuBS, JAEA, b) Graduate School of Engineering, The University of Tokyo A radiation-grafting method is one of the promising techniques for preparing polymer electrolyte membranes (PEMs) for fuel cell applications. In the research of the radiation-grafted PEMs, much effort has been devoted to improve their properties (proton conductivity, chemical stability, mechanical strength, etc.) by the best combination of base polymer films and graft monomers. As part of their basic science studies, we investigated the nanoscale structures of the PEMs by a dissipative particle dynamics (DPD) simulation. The simulation target was our original PEM synthesized by the radiation grafting of styrene into crosslinked-polytetrafluoroethylene (PTFE) and subsequent 1-3) sulfonation . 4) According to our recent report , we modeled the grafted electrolyte polymers with ion exchange capacities (IECs) of 0.89 - 2.2 meq/g. Based on the molecular structures, the atom groups of (CF2) 6 –CH(C6H4SO3H)CH2, and 7 water molecules were represented as particles A, B and W, respectively. The interaction parameters between the two particles of the A-B, A-W, or B-W pair were calculated by a full-atomistic simulation. The molecular architecture (e.g., the length of PTFE main chains, the length of graft chains, and the number of graft chains per molecule) was determined based on the experimental data. As the initial state, the electrolyte polymers and a fixed number of particles W were randomly located in a cubic cell with the three-dimensional periodic boundaries. After 50,000 time steps, all the systems reached the equilibrated states. For comparison, a DPD simulation was also performed on 5) Nafion . Figure 1 shows the snapshots of the simulation results in the equilibrated states. As in both (a) and (b), particles W appeared to be mixed with particles B while, in contrast, particles W in Nafion aggregated alone to grow larger. This finding indicates that, unlike Nafion, in which water clusters were excluded from any polymer parts, the water-filled regions were not clearly separated from the poly(styrene sulfonic acid) (PSSA) graft chains. In order to obtain quantitative information on nanoscale structures, we calculated the radial distribution function between particles W, GWW(r). The GWW(r) was defined as: n W GWW r , (1) 2 4π r r φW where nW is the average number of particles W existing in the distance between r and r +Δr from any particle W. Figure 2 shows the GWW(r) for the hydrated electrolyte JAEA-Review 2010-065 - 38 - polymers. In the case of Nafion, there were sharp peaks at r = 0.60, 1.0 and 1.5 nm. These three peaks are considered to originate from the first, second and third nearest W particles, respectively, in the same cluster. At r = 3.4 nm, the GWW(r) dropped to under 1, which suggests the edge of a 5) water cluster . Accordingly, the diameter of the water cluster, dC, was twice as much as this value, i.e., 6.8 nm. For the grafted electrolyte polymers, the GWW(r) dropped to under 1 at r = 0.88 nm, corresponding to dC of 1.8 nm. This result is in good agreement with the diameter obtained previously by the small-angle X-ray scattering analysis 6) (1.7 nm ). It was found that a low of these small clusters would exist surrounded by PSSA graft chains. Such unique nanoscale structures were possibly related to the high proton conductivity and low water diffusivity of the grafted PEMs. -(CF 2) 6- -CH-CH 2- SO 3 H A B 7H2O W (a) (b) Fig. 1 Snapshots of the simulated polymer electrolyte in the IEC of (a) 0.89 and (b) 2.2 meq/g. G WW(r) 3 2 1 Grafted PEM (0.89 meq/g) Grafted PEM (2.2 meq/g) Nafion 0 0 1 2 3 4 5 r (nm) Fig. 2 The GWW(r) as a function of r. References 1) T. Yamaki et al., Polymer 45 (2004) 6569. 2) S. Sawada et al., Trans. Mater. Res. Soc. Jpn. 30 (2005) 943. 3) S. Sawada et al., Solid State Inoics 179 (2008) 1611. 4) S. Sawada et al., Kobunshi Ronbunshu 67 (2010) 224. 5) S. Yamamoto et al., Polym. J. 35 (2003) 519. 6) M. Elomaa et al., J. Mater. Chem. 10 (2000) 2678.
JAEA-Review 2010-065 2. Environmental Conservation and Resource Security 2-01 Fibrous Catalyst for Biodiesel Production Synthesized by Radiation-induced Graft Polymerization ・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・ 41 Y. Ueki, N. H. Mohamed, N. Seko and M. Tamada 2-02 Development of Zwitterionic Monolithic Column for Hydrophilic Interaction Liquid Chromatography and its Application to the Separation of Catecholamines and Related Compounds ・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・ 42 Y. Kamiya, S. Shin, A. Sabarudin, T. Umemura, Y. Ueki and M. Tamada 2-03 Decolorization of Secondary Treated Water from Livestock Urine Waste ・・・・・ 43 M. Takigami, N. Nagasawa, A. Hiroki, N. Kasai, F. Yoshii, M. Tamada, S. Takigami, T. Shibata, Y. Aketagawa and M. Ozaki 2-04 Modification of Hydroxypropyl Cellulose Hydrogels by Blending Poly (vinyl alcohol) ・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・ 44 A. Hiroki, T. Sato, N. Nagasawa and M. Tamada 2-05 Effect of Grafting Conditions on Radiation-induced Graft Polymerization ・・・・・ 45 Y. Ueki, N. C. Dafader, N. Seko and M. Tamada 2-06 The Recovery of Precious Metals Using Biomass Adsorbents ・・・・・・・・・・・・・・・ 46 D. Parajuli, N. Seko and K. Hirota 2-07 Surface Modification of Vulcanized Rubber by Radiation Co-grafting ・・・・・・・・ 47 N. Mizote, A. Katakai and M. Tamada 2-08 ESR Study on Carboxymethyl Chitosan Radicals in Aqueous Solution ・・・・・・・ 48 S. Saiki, N. Nagasawa, A. Hiroki, N. Morishita, M. Tamada, H. Kudo and Y. Katsumura 2-09 Decomposition of Persistent Pharmaceuticals by Ionizing Radiation ・・・・・・・・・ 49 A. Kimura, M. Taguchi and K. Hirota - 39 -
Page 3 and 4: JAEA-Review 2010-065 JAEA Takasaki
Page 5 and 6: JAEA-Review 2010-065 PREFACE This r
Page 7: JAEA-Review 2010-065 and pulsed hea
Page 10 and 11: JAEA-Review 2010-065 1-23 Studies o
Page 12 and 13: JAEA-Review 2010-065 3-24 Lethal Ef
Page 14 and 15: JAEA-Review 2010-065 4-07 Fabricati
Page 16 and 17: JAEA-Review 2010-065 5. Status of I
Page 18 and 19: JAEA-Review 2010-065 1-13 Alpha-rad
Page 21 and 22: 1-01 Radiation Resistance of InGaP/
Page 23 and 24: 1-03 Evaluation of Soft Error Rates
Page 25 and 26: 1-05 Heavy-ion Induced Current in S
Page 27 and 28: Total Ionizing Dose Tolerance of Si
Page 29 and 30: 1-09 Evaluation of Single Event Eff
Page 31 and 32: Hydrogen Diffusion in a-Si:H Thin F
Page 33 and 34: 1-13 Alpha-radiolysis of Organic Ex
Page 35 and 36: Study on Stability of Cs·Sr Solven
Page 37 and 38: Irradiation Effect of Gamma-Rays on
Page 39 and 40: 1-19 Development of Radiation Resis
Page 41 and 42: 1-21 Alpha-Ray Irradiation Damage o
Page 43 and 44: 1-23 Studies on Microstructure and
Page 45 and 46: 1-25 Effect of Groundwater Radiolys
Page 47 and 48: 1-27 Simulation of Neutron Damage M
Page 49 and 50: 1-29 Irradiation Hardening in Ion-i
Page 51 and 52: 1-31 Preparation of Anion-Exchange
Page 53: 1-33 Radiation-Induced Graft Polyme
Page 58 and 59: 2-02 Development of Zwitterionic Mo
Page 60 and 61: Modification of Hydroxypropyl Cellu
Page 62 and 63: The Recovery of Precious Metals Usi
Page 64 and 65: 2-08 ESR Study on Carboxymethyl Chi
Page 67 and 68: JAEA-Review 2010-065 3. Biotechnolo
Page 69 and 70: JAEA-Review 2010-065 3-28 Electron
Page 71: JAEA-Review 2010-065 3-51 PET Studi
Page 74 and 75: 3-02 Mutagenic effects of He ion pa
Page 76 and 77: 3-04 Functional Analysis of Flavono
Page 78 and 79: 3-06 Generation New Ornamental Plan
Page 80 and 81: 3-08 Stability of Flower-colour Mut
Page 82 and 83: 3-10 JAEA-Review 2010-065 Effects o
Page 84 and 85: 3-12 Producing New Gene Resources i
Page 86 and 87: 3-14 Production of Soybean Mutants
Page 88 and 89: Assessment of Irradiation Treatment
Page 90 and 91: 3-18 Effect of Different LET Radiat
Page 92 and 93: 3-20 JAEA-Review 2010-065 Fungicide
Page 94 and 95: 3-22 JAEA-Review 2010-065 FACS-base
Page 96 and 97: 3-24 Lethal Effects of Different LE
Page 98 and 99: 3-26 JAEA-Review 2010-065 Ion Beam
Page 100 and 101: 3-28 Electron Spin Relaxation Behav
Page 102 and 103: 3-30 Target Irradiation of Individu
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3-32 Carbon-ion Microbeam Induces B
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3-34 Biological Effects of Carbon I
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3-36 Difference in Bystander Lethal
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3-38 Analysis of Lethal Effect Medi
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3-40 Irradiation with Carbon Ion Be
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3-42 Expression of Two Gelsolins in
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3-44 Analysis of Bystander Cell Sig
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3-46 Quantitative Evaluation of Ric
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3-48 Visualization of 107 Cd Accumu
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3-50 Uniformity Measurement of Newl
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3-52 Imaging and Biodistribution of
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3-54 Improvement of Spatial Resolut
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3-56 The Optimum Conditions in the
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3-58 Evaluation of Cisplatin Concen
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3-60 JAEA-Review 2010-065 Analysis
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3-62 JAEA-Review 2010-065 Sensitivi
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JAEA-Review 2010-065 4-14 The Effec
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JAEA-Review 2010-065 4-39 Relations
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4-01 Hydrogen Gasochromism of WO3 F
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4-03 Synthesis of Single-Crystallin
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4-05 Synergy Effects in Electron/Io
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Fabrication of Diluted Magnetic Sem
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4-09 Gas Permeation Characteristics
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4-11 Control of Radial Size of Poly
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4-13 Behavior of N Atoms in Nitridi
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4-15 JAEA-Review 2010-065 Annealing
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Low Temperature Ion Channeling of F
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4-19 Radiation-Induced Electrical D
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4-21 Study on Cu Precipitation in E
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4-23 Evaluation of Fluorescence Mat
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4-25 Evaluation of the ZrC Layer fo
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4-27 Structure Analysis of K/Si(111
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4-29 LET Effect on the Radiation In
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4-31 Stabilization of Measurement S
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Systematic Measurement of Neutron a
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4-35 Measurement of Neutron Fluence
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4-37 Evaluation of the Response Cha
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4-39 Relationship between Internucl
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4-41 Analysis of Radiation Damage a
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4-43 Positive Secondary Ion Emissio
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4-45 JAEA-Review 2010-065 Ion Induc
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4-47 Fabrication of Dielectrophoret
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4-49 Fast Single-Ion Hit System for
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4-51 Development of Beam Generation
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JAEA-Review 2010-065 5. Status of I
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Operation of the AVF Cyclotron T. N
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Operation of Electron Accelerator a
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5-06 FACILITY USE PROGRAM in Takasa
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5-08 Radioactive Waste Management i
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Appendix 2 List of Related Patents
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Appendix 4 Type of Research Collabo
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表1.SI 基本単位基本量 SI
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