Molecular Dynamics Simulations of Ice Growth from Supercooled Water When Both Electric and Magnetic Fields Are Applied

作者：Hu Hui; Hou Hua; Wang Baoshan^*

来源：Journal of Physical Chemistry C, 2012, 116(37): 19773-19780.

DOI：10.1021/jp304266d

TIP4P/2005 force-field-based classical molecular dynamics simulations were employed to investigate the microscopic mechanism for the ice growth from supercooled water when the external electric (0-10(9) V/m) and magnetic fields (0-10 T) are applied simultaneously. Using the direct coexistence ice/water interface, the anisotropic effect of electric and magnetic fields on the basal, primary prismatic, and the secondary prismatic planes of ice Ih has been calculated. It was revealed for the first time that the solvation shells of supercooled water could be affected by the cooperative electric and magnetic fields. Meanwhile, the self-diffusion coefficient is lowered, and the shear viscosity increases considerably. The critical electric and magnetic fields to accelerate ice growth on the prismatic plane are fairly low (ca. 10(6) V/m and 0.01 T). In contrast, the basal plane is hardly affected unless the fields increase to the order 10(9) V/m and 10 T. Rotational dynamics of water molecules might play an important role in ice growth with the applied external fields. Density functional theory with the triple numerical electron basis set was used to reveal the electronic structures of the basal and primary prismatic planes of ice Ih with respect to the anisotropic effect of ice growth.

• 出版日期2012-9-20
• 单位武汉大学