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ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording
http://hdl.handle.net/2237/00033783
http://hdl.handle.net/2237/000337830bdabe9b-ef78-49d3-bc2f-41b43a53bf00
名前 / ファイル | ライセンス | アクション |
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ReaxFF_HAMR_ForRepository (488.6 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2021-02-17 | |||||
タイトル | ||||||
タイトル | ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording | |||||
言語 | en | |||||
著者 |
Chen, Xingyu
× Chen, Xingyu× Kawai, Kento× Zhang, Hedong× Fukuzawa, Kenji× Koga, Nobuaki× Itoh, Shintaro× Azuma, Naoki |
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アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | “This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry C], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-K9WA3QHDSYDPVDSGJTH7].” | |||||
抄録 | ||||||
内容記述 | A thorough understanding of the decomposition of perfluoropolyether (PFPE) lubricants is crucial to achieve heat-assisted magnetic recording (HAMR). In contrast to previous studies, which focused on thermal and catalytic decompositions, we gain insights into the mechano-chemical decomposition of PFPE films confined between the head and disk by performing reactive molecular dynamics simulations with our new ReaxFF force field. By quantifying the decomposition time constants under the operation conditions of HAMR, we infer that, within a heating time of ∼1 ns, pure thermal decomposition hardly occurs, whereas mechano-chemical decomposition is highly likely to occur. The decomposition rate constant of the PFPE films subjected to confined shear increases with normal pressure. The increase is well-fitted by a linear stress-activated Arrhenius curve at high normal pressures, whereas this is not the case at low normal pressures. We caution against extrapolating the linear stress-activated Arrhenius curve, which could cause significant overestimation of decomposition rate constants at low normal pressures. We find that the mechano-chemical decomposition of PFPEs is mainly attributed to the dissociation of C–OH and ether C–O bonds in the polar end groups, and in the main chain, the C–O bond is more likely to dissociate than the C–C bond. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
内容記述 | ||||||
内容記述 | ファイル公開:2021-10-15 | |||||
言語 | ja | |||||
内容記述タイプ | Other | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | ACS Publications | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
出版タイプ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1021/acs.jpcc.0c06486 | |||||
ISSN(print) | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 1932-7447 | |||||
書誌情報 |
en : The Journal of Physical Chemistry C 巻 124, 号 41, p. 22496-22505, 発行日 2020-10-15 |
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著者版フラグ | ||||||
値 | author |