当前位置：
X-MOL 学术
›
J. Phys. Chem. B
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Homogeneous Ice Nucleation Under Shear.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.jpcb.9b11209 Shuang Luo 1 , Jun Wang 2 , Zhigang Li 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.jpcb.9b11209 Shuang Luo 1 , Jun Wang 2 , Zhigang Li 1
Affiliation
|
Homogeneous ice nucleation involving a water flow is subject to shear, which may greatly affect the ice nucleation rate. In this work, we investigate the homogeneous ice nucleation rate under shear through molecular dynamics simulations. It is found that the ice nucleation rate changes nonlinearly with varying shear rates and reaches a maximum at an intermediate shear rate. Such a behavior is determined by two distinct effects of shear rates. On the one hand, shear increases the free energy barrier for the nucleation, which hinders the ice nucleation. On the other hand, shear enhances the diffusion of water molecules, assists the adsorption of water molecules on the ice nucleus, and consequently promotes the growth of ice nucleus. The latter effect dominates at low shear rates, while the former effect becomes significant at high shear rates. The competition between these two effects leads to a non-monotonic dependence of the ice nucleation rate on the shear rate.
中文翻译：
剪切下的均质冰核。
涉及水流的均质冰核易受剪切作用，这可能会大大影响冰核率。在这项工作中，我们通过分子动力学模拟研究了剪切作用下的均匀冰成核率。发现冰的成核速率随剪切速率的变化而非线性变化，并在中等剪切速率下达到最大值。这种行为取决于剪切速率的两个不同影响。一方面，剪切增加了成核的自由能垒，这阻碍了冰的成核。另一方面，剪切作用增强了水分子的扩散，有助于水分子在冰核上的吸附，从而促进了冰核的生长。后一种效应在低剪切速率下占主导，而前一种效应在高剪切速率下变得显着。
更新日期：2020-03-17
中文翻译：
剪切下的均质冰核。
涉及水流的均质冰核易受剪切作用，这可能会大大影响冰核率。在这项工作中，我们通过分子动力学模拟研究了剪切作用下的均匀冰成核率。发现冰的成核速率随剪切速率的变化而非线性变化，并在中等剪切速率下达到最大值。这种行为取决于剪切速率的两个不同影响。一方面，剪切增加了成核的自由能垒，这阻碍了冰的成核。另一方面，剪切作用增强了水分子的扩散，有助于水分子在冰核上的吸附，从而促进了冰核的生长。后一种效应在低剪切速率下占主导，而前一种效应在高剪切速率下变得显着。
京公网安备 11010802027423号