TY - JOUR
T1 - Large-scale molecular dynamics simulation of perfluorosulfonic acid membranes
T2 - Remapping coarse-grained to all-atomistic simulations
AU - Kuo, An Tsung
AU - Miyazaki, Yusuke
AU - Jang, Changwoon
AU - Miyajima, Tatsuya
AU - Urata, Shingo
AU - Nielsen, Steven O.
AU - Okazaki, Susumu
AU - Shinoda, Wataru
N1 - Funding Information:
This research was supported by the Impulsing Paradigm Change through Disruptive Technologies (ImPACT) program and by MEXT as a social and scientific priority issue (“Development of New Fundamental Technologies for High-efficiency Energy Creation, Conversion/Storage, and Use”) to be tackled using the post-K computer. Calculations were performed on the facilities of the supercomputer center at Nagoya University; Research Center for Computational Science, Okazaki; the Institute for Solid State Physics, the University of Tokyo; and in part on the K-computer hosted at the RIKEN Advanced Institute for Computational Science (Proposal No. hp150249, hp150275, hp160247 and hp170354).
Funding Information:
This research was supported by the Impulsing Paradigm Change through Disruptive Technologies (ImPACT) program and by MEXT as a social and scientific priority issue (?Development of New Fundamental Technologies for High-efficiency Energy Creation, Conversion/Storage, and Use?) to be tackled using the post-K computer. Calculations were performed on the facilities of the supercomputer center at Nagoya University; Research Center for Computational Science, Okazaki; the Institute for Solid State Physics, the University of Tokyo; and in part on the K-computer hosted at the RIKEN Advanced Institute for Computational Science (Proposal No. hp150249, hp150275, hp160247 and hp170354).
Publisher Copyright:
© 2019
PY - 2019/10/24
Y1 - 2019/10/24
N2 - 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.
AB - 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.
KW - Coarse grained molecular dynamics simulation
KW - Fuel cell
KW - Molecular dynamics simulation
KW - Perfluorosulfonic acid
KW - Proton exchange membrane
KW - Reverse mapping
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U2 - 10.1016/j.polymer.2019.121766
DO - 10.1016/j.polymer.2019.121766
M3 - Article
AN - SCOPUS:85071683321
SN - 0032-3861
VL - 181
JO - Polymer
JF - Polymer
M1 - 121766
ER -