水在不均匀纳米通道内自扩散性质的分子动力学研究

本文用分子动力学(MD)方法模拟了受限水在不均匀润湿性微通道中的自扩散性质.通过考察不均匀润湿通道内水的自扩散行为,发现在微通道中水的扩散性质表现出明显的尺度效应,随着通道高度的增加水的扩散增强.更重要的是,由于通道高度的不同,通道内的不均匀润湿段对水的扩散与均匀通道相比有不同的影响.当通道高度为0.8 nm时,不均匀润湿通道内水的扩散增强;当通道高度为1.0 nm时,不均匀润湿通道内水的扩散减弱;而当通道高度达到1.2 nm时,不均匀润湿通道内水的扩散基本相同.

Molecular dynamics simulations on self-diffusion properties of water inside the uneven nanochannels

Molecular dynamics (MD) simulation was employed to simulate the self-diffusion of confined water in uneven wettability micro/nano-channels in this text. By investigating the self-diffusion behavior of water in uneven wettability channels, it is found that the diffusion properties of water in micro/nano-channels show obvious scale effect, and the diffusion of water increases with the increase of channel height. More importantly, compared to uniform wettability channels, the uneven wettability sections in the channels have different effects on water diffusion due to the different channel heights. When the channel height is 0.8 nm, the water diffusion in the uneven wettability channel is enhanced. When the channel height is 1.0 nm, the water diffusion in the uneven wettability channel is weakened. When the channel height reaches 1.2 nm, the diffusion of water in the uneven wettability channel is basically the same.