Decoupling between Solvent Viscosity and Diffusion of a Small Solute Induced by Self-Motion
説明
The self-diffusion of a monatomic solute in liquid 1-octanol and n-tetradecane was investigated by means of a molecular dynamics simulation. The diffusion coefficient of a solute as small as argon is much greater than that obtained from the hydrodynamic-based Stokes–Einstein (SE) relation, as was reported experimentally. A relaxation of the memory function of a freely diffusing solute is much faster than that of the autocorrelation function of a shear stress. However, the SE behavior is recovered when the solute is spatially fixed, and the diffusion coefficient is calculated from the force–force autocorrelation function. A relaxation of the autocorrelation function of the force also follows that of shear stress. The fast diffusion of a small solute is thus ascribed to the decoupling between the structural relaxation of solvent and the solute diffusion induced by the self-motion of the solute.
収録刊行物
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- The Journal of Physical Chemistry Letters
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The Journal of Physical Chemistry Letters 12 (32), 7696-7700, 2021-08-19
ACS Publications
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詳細情報 詳細情報について
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- CRID
- 1050572590044625792
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- NII論文ID
- 120007190687
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- ISSN
- 19487185
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- HANDLE
- 2237/0002002049
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- PubMed
- 34351773
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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