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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

Generalized Langevin theory on the dynamics of simple fluids under external fields

http://hdl.handle.net/2237/7068
http://hdl.handle.net/2237/7068
429359df-14f1-46f6-bc61-b688434dbc2c
名前 / ファイル ライセンス アクション
JChemPhys_123_034504.pdf JChemPhys_123_034504.pdf (205.5 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2006-10-25
タイトル
タイトル Generalized Langevin theory on the dynamics of simple fluids under external fields
言語 en
著者 Yamaguchi, T.

× Yamaguchi, T.

WEKO 14073

en Yamaguchi, T.

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Matsuoka, T.

× Matsuoka, T.

WEKO 14074

en Matsuoka, T.

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Koda, S.

× Koda, S.

WEKO 14075

en Koda, S.

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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 Copyright (2005) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
抄録
内容記述 A theory on the time development of the density and current fields of simple fluids under an external field is formulated through the generalized Langevin formalism. The theory is applied to the linear solvation dynamics of a fixed solute regarding the solute as the external field on the solvent. The solute-solvent-solvent three-body correlation function is taken into account through the hypernetted-chain integral equation theory, and the time correlation function of the random force is approximated by that in the absence of the solute. The theoretical results are compared with those of molecular-dynamics (MD) simulation and the surrogate theory. As for the transient response of the density field, our theory is shown to be free from the artifact of the surrogate theory that the solvent can penetrate into the repulsive core of the solute during the relaxation. We have also found a large quantitative improvement of the solvation correlation function compared with the surrogate theory. In particular, the short-time part of the solvation correlation function is in almost perfect agreement with that from the MD simulation, reflecting that the short-time expansion of the theoretical solvation correlation function is exact up to t^2 with the exact three-body correlation function. A quantitative improvement is found in the long-time region, too. Our theory is also applied to the force-force time correlation function of a fixed solute, and similar improvement is obtained, which suggests that our present theory can be a basis to improve the mode-coupling theory on the solute diffusion.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 American Institute of Physics
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 VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/1.1955455
ISSN
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : The Journal of Chemical Physics

巻 123, 号 3, p. 034504-034504, 発行日 2005-07-15
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/7068
識別子タイプ HDL
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