标题：Molecular dynamics simulations of ionic hydration of Na+ inside the nanochannel (Open Access)
作者：Li, J.P. ;Li, Y.S. ;Wang, Z. ;Wang, H.C.
作者机构：[Li, J.P. ] Engineering Practice and Training Center, Shandong University of Technology, Zibo; 255049, China;[Wang, Z. ] School of Mechanical Engineer 更多
会议名称：21st Annual Conference of the Chinese Society of Micro/Nano Technology and CSMNT 10th International Conference of Micro/Nano Technology, CSMNT 2019
会议日期：October 16, 2019 - October 26, 2019
来源：Journal of Physics: Conference Series
摘要：Molecular dynamics simulations were carried out to investigate the hydration of Na+ ion in the nanochannels. The height of the channels varies from 0.65 nm to 3.0 nm, and the surface charge density varies from 0 to -0.2991 C/m2. The simulation results showed that the channel height and surface charge had special effect on the hydration of Na+ ion, and the peak height of radial distribution functions and coordination number increased as the channel height and surface charge density decreased. In the region of electrical double layer, hydration radius increased with the decreased of the channel height and the surface charge density, but the hydration radius of the Na+ ion of the bulk region was kept at a constant.
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