TY - JOUR
T1 - Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes
AU - Okushima, Shun
AU - Hasegawa, Shin
AU - Kawakatsu, Toshihiro
AU - Maekawa, Yasunari
N1 - Funding Information:
This work was supported by JSPS KAKENHI Grant No. JP18H03850 .
Publisher Copyright:
© 2021
PY - 2021/9/16
Y1 - 2021/9/16
N2 - A coarse-grained molecular dynamics method is applied to the structural analysis of the amorphous region of a polymer electrolyte membrane (PEM) comprising an ethylene-co-tetrafluoroethylene (ETFE), poly(styrene sulfonic acid) (PSSA), and water. The simulated PEM structures reproduce two phase-separated structures comprising hydrophobic ETFE and hydrophilic PSSA/water. The X-ray scattering intensity calculated from the simulation data is consistent with that in the experiment. Both scattering intensity profiles show Porod's law in the lower-q region and exhibit a shoulder peak in the higher-q region, originating from the interface between the hydrophobic/hydrophilic phases and derived from a correlation between sulfonic acid groups, respectively. From an analysis using structure factors, it is shown that there is a phase-separated structure between polystyrene and water in the hydrophilic region. Radial distribution functions show hydrophobic interaction between the benzene unit in the PSSA and a unit in ETFE and miscibility between a sulfonic acid group and water.
AB - A coarse-grained molecular dynamics method is applied to the structural analysis of the amorphous region of a polymer electrolyte membrane (PEM) comprising an ethylene-co-tetrafluoroethylene (ETFE), poly(styrene sulfonic acid) (PSSA), and water. The simulated PEM structures reproduce two phase-separated structures comprising hydrophobic ETFE and hydrophilic PSSA/water. The X-ray scattering intensity calculated from the simulation data is consistent with that in the experiment. Both scattering intensity profiles show Porod's law in the lower-q region and exhibit a shoulder peak in the higher-q region, originating from the interface between the hydrophobic/hydrophilic phases and derived from a correlation between sulfonic acid groups, respectively. From an analysis using structure factors, it is shown that there is a phase-separated structure between polystyrene and water in the hydrophilic region. Radial distribution functions show hydrophobic interaction between the benzene unit in the PSSA and a unit in ETFE and miscibility between a sulfonic acid group and water.
KW - Coarse-grained molecular dynamics simulation
KW - Polymer electrolyte membrane
KW - X-ray scattering
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U2 - 10.1016/j.polymer.2021.124036
DO - 10.1016/j.polymer.2021.124036
M3 - Article
AN - SCOPUS:85111231095
VL - 230
JO - Polymer (United Kingdom)
JF - Polymer (United Kingdom)
SN - 0032-3861
M1 - 124036
ER -