JOPSS - Search Results

Journal Articles

Pressure-dependent structure of methanol-water mixtures up to 1.2 GPa; Neutron diffraction experiments and molecular dynamics simulations

Temleitner, L.*; Hattori, Takanori; Abe, Jun*; Nakajima, Yoichi*; Pusztai, L.*

Molecules (Internet), 26(5), p.1218_1 - 1218_12, 2021/03

https://doi.org/10.3390/molecules26051218

Times Cited Count：2 Percentile：6.77(Biochemistry & Molecular Biology)

Total structure factors of per-deuterated methanol and heavy water, CD $_{3}$ OD and D $_{2}$ O, have been determined across the entire composition range at pressures of up to 1.2 GPa, by neutron diffraction. Largest variations due to increasing pressure were observed below 5 $AA$^{-1}$$ , mostly as shifts of the first and second maxima. Molecular dynamics computer simulations been conducted at the experimental pressures to interpret neutron diffraction results. The peak shifts mentioned above could be qualitatively reproduced by simulations. In order to reveal the influence of changing pressure on the local intermolecular structure, simulated structures have been analyzed in terms of hydrogen bond related partial radial distribution functions and size distributions of hydrogen bonded cyclic entities. Distinct differences between pressure dependent structures of water-rich and methanol-rich composition regions have been revealed.

Journal Articles

Diffusion behavior of methanol molecules confined in cross-linked phenolic resins studied using neutron scattering and molecular dynamics simulations

Shudo, Yasuyuki*; Izumi, Atsushi*; Hagita, Katsumi*; Yamada, Takeshi*; Shibata, Kaoru; Shibayama, Mitsuhiro*

Macromolecules, 51(16), p.6334 - 6343, 2018/08

https://doi.org/10.1021/acs.macromol.8b00535

Times Cited Count：11 Percentile：40.86(Polymer Science)

Journal Articles

Preparation and characterization of chemically stable polymer electrolyte membranes by radiation-induced graft copolymerization of four monomers into ETFE films

Chen, J.; Asano, Masaharu; Yamaki, Tetsuya; Yoshida, Masaru

Journal of Membrane Science, 269(1-2), p.194 - 204, 2006/02

https://doi.org/10.1016/j.memsci.2005.06.035

Times Cited Count：140 Percentile：96.07(Engineering, Chemical)

To develop a highly chemically stable polymer electrolyte membrane for application in a direct methanol fuel cell (DMFC), four styrene derivative monomers, m,p-methylstyrene (MeSt), p-tert-butylstyrene (tBuSt), divinylbenzene (DVB) and bis(p,p-vinyl phenyl) ethane (BVPE) were graft copolymerized into poly(ethylene-co-tetrafluoroethylene) (ETFE) films followed by sulfonation and hydrolysis. The latter two monomers were used as crosslinkers. The graft copolymerization was carried out by the -ray preirradiation method. The influence of the preirradiation dose and the grafting kinetics were investigated in detail. Sulfonation of the grafted ETFE films was performed in a chlorosulfonic acid solution, by which the sulfonation ratio reached about 90%. The newly obtained membrane possesses significantly higher chemical stability than the traditional styrene/DVB-grafted membrane and six times lower methanol permeability compared to the Nafion 112 membrane. Therefore, this study reveals the possibility of the developed inexpensive four monomers-grafted membranes, which could provide an attractive alternative as a substitute for the expensive Nafion membranes for DMFC applications.