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电场作用下水的粘度:氢键重新分布引起的各向异性

Viscosity of Water under Electric Field: Anisotropy Induced by Redistribution of Hydrogen Bonds.

作者信息

Zong Diyuan, Hu Han, Duan Yuanyuan, Sun Ying

机构信息

Department of Thermal Engineering, Tsinghua University , Beijing 100084, P. R. China.

Department of Mechanical Engineering and Mechanics, Drexel University , Philadelphia, Pennsylvania 19104, United States.

出版信息

J Phys Chem B. 2016 Jun 2;120(21):4818-27. doi: 10.1021/acs.jpcb.6b01686. Epub 2016 May 18.

Abstract

The viscosity of water under an external electric field of 0.00-0.90 V/nm was studied using both molecular dynamics simulations and atomistic modeling accounting for intermolecular potentials. For all temperatures investigated, the water viscosity becomes anisotropic under an electric field: the viscosity component parallel to the field increases monotonically with the field strength, E, while the viscosity perpendicular to the field first decreases and then increases with E. This anisotropy is believed to be mainly caused by the redistribution of hydrogen bonds under the electric field. The preferred orientation of hydrogen bonds along the field direction leads to an increase of the energy barrier of a water molecule to its neighboring site, and hence increases the viscosity in that direction. However, the probability of hydrogen bonds perpendicular to the electric field decreases with E, together with the increase of the average number of hydrogen bonds per molecule, causing the perpendicular component of water viscosity to first decrease and then increase with the electric field.

摘要

利用分子动力学模拟和考虑分子间势的原子模型,研究了在0.00 - 0.90 V/nm外电场下水的粘度。对于所有研究的温度,水的粘度在电场作用下变得各向异性:平行于电场的粘度分量随场强E单调增加,而垂直于电场的粘度先随E减小,然后随E增加。这种各向异性被认为主要是由电场作用下氢键的重新分布引起的。氢键沿场方向的优先取向导致水分子到其相邻位置的能垒增加,从而增加了该方向的粘度。然而,垂直于电场的氢键概率随E降低,同时每个分子的平均氢键数增加,导致水粘度的垂直分量先随电场减小,然后随电场增加。

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