2024-03-28T19:32:37Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00029385
2023-01-16T04:22:36Z
320:321:322
Large-scale molecular dynamics simulation of perfluorosulfonic acid membranes: Remapping coarse-grained to all-atomistic simulations
Kuo, An-Tsung
Miyazaki, Yusuke
Jang, Changwoon
Miyajima, Tatsuya
Urata, Shingo
Nielsen, Steven O.
Okazaki, Susumu
Shinoda, Wataru
open access
© 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Proton exchange membrane
Fuel cell
Perfluorosulfonic acid
Molecular dynamics simulation
Coarse grained molecular dynamics simulation
Reverse mapping
We combined two reverse mapping methods, a predetermined fragment database and fragment rotation, to generate atomistic configurations from coarse-grained structures. The combined method together with molecular dynamics simulations was applied to simulate perfluorosulfonic acid (PFSA) membranes with large length scales and to explore the origin of fracture under a uniaxial tensile loading. Through the analysis of voids in the deformed membrane, we found that void growth with tensile loading takes place at the boundary of the hydrophobic and hydrophilic regions, which may be the origin of the fracture in the PFSA membrane. This study demonstrates an efficient reverse mapping method, which is useful for simulating proton exchange membranes with realistic chain lengths.
ファイル公開:2021-10-24
Elsevier
2019-10-24
eng
journal article
AM
http://hdl.handle.net/2237/00031572
https://nagoya.repo.nii.ac.jp/records/29385
https://doi.org/10.1016/j.polymer.2019.121766
0032-3861
Polymer
181
121766
https://nagoya.repo.nii.ac.jp/record/29385/files/MS.pdf
application/pdf
4.2 MB
2021-10-24