| アイテムタイプ |
itemtype_ver1(1) |
| 公開日 |
2025-01-24 |
| タイトル |
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タイトル |
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear |
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言語 |
en |
| 著者 |
Oishi, Tatsuma
Koide, Yusuke
Ishida, Takato
Uneyama, Takashi
Masubuchi, Yuichi
Muller-Plathe, Florian
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| アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利 |
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権利情報 |
This document is the Accepted Manuscript version of a Published Work that appeared in final form in [Journal of Chemical Theory and Computation], 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-QWJURTWRXDRN8C2RIVIV].” |
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言語 |
en |
| 内容記述 |
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内容記述タイプ |
Abstract |
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内容記述 |
Although the reverse nonequilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against an unentangled melt of the Kremer-Grest type chain. The simulation results indicate that as the shear rate increases, the temperature and density become inhomogeneous. However, the average viscosity remains consistent with the results obtained using the SLLOD method under homogeneous temperature and density. We also confirm that the temperature-density inhomogeneity does not significantly affect polymer conformation. |
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言語 |
en |
| 出版者 |
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出版者 |
ACS Publications |
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言語 |
en |
| 言語 |
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|
言語 |
eng |
| 資源タイプ |
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資源タイプresource |
http://purl.org/coar/resource_type/c_6501 |
|
タイプ |
journal article |
| 出版タイプ |
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出版タイプ |
AM |
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出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 関連情報 |
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関連タイプ |
isVersionOf |
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識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1021/acs.jctc.4c01007 |
| 収録物識別子 |
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収録物識別子タイプ |
PISSN |
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収録物識別子 |
1549-9618 |
| 書誌情報 |
en : Journal of Chemical Theory and Computation
巻 20,
号 21,
p. 9666-9672,
発行日 2024-11-12
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| ファイル公開日 |
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|
日付 |
2025-11-12 |
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日付タイプ |
Available |
RNEMD_simulation.pdf (899 KB)
