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arXiv 2003.05378physics.flu-dyn
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水的分子动力学活化能与Stokes-Einstein方程

Activation energies of water molecular dynamics and Stokes-Einstein equation

Alexander Kholmanskiy

摘要:

对0 °C ~ 100 °C范围内自扩散系数(D)和动力粘度(η)的温度依赖性(TD)的活化能的值和符号的分析证实,水的分子动力学是基于超分子结构水中氢键重排的内和外反应的协同作用。在25 °C之前和之后的复杂特性Dη的线性近似系数TD的比率与在这些温度范围内在水结构中占主导地位的簇尺寸的比率相关。这一结果与Stokes-Einstein方程以及六角形类冰团簇的分解在25 ℃附近完成的假设一致用Texp(E/RT)型双峰函数对TD复形Dη进行了可靠的近似,并对Stokes-Einstein方程进行了修正.

英文摘要:

An analysis of the values and signs of the activation energies of temperature dependences (TDs) of the self-diffusion coefficient (D) and dynamic viscosity (η) in the range from 0 °C to 100 °C confirmed that the molecular dynamics of water is based on the synergism of endo and exo reactions of rearrangement of hydrogen bonds in the supramolecular structure water. The ratio of linear approximation coefficients TD of the complex characteristic Dη before and after 25 °C correlates with the ratio of cluster sizes prevailing in the water structure in these temperature ranges. This result is consistent with the Stokes-Einstein equation and the hypothesis that the decomposition of hexagonal ice-like clusters is completed in the vicinity of 25 °C. A reliable approximation of the TD complex Dη by a bimodal function of type Texp (E/RT) was used to refine the Stokes-Einstein equation.

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