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Generalized Langevin theory on the dynamics of simple fluids under external fields
http://hdl.handle.net/2237/7068
http://hdl.handle.net/2237/7068429359df-14f1-46f6-bc61-b688434dbc2c
名前 / ファイル | ライセンス | アクション |
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JChemPhys_123_034504.pdf (205.5 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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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.× Matsuoka, T.× 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 | |||||
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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 | ||||||
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 |
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application/pdf | ||||||
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値 | publisher | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/7068 | |||||
識別子タイプ | HDL |