Effect of Modification on the Fluid Diffusion Coefficient in Silica Nanochannels
The diffusion behavior of fluid water in nanochannels with hydroxylation of silica gel and silanization of different modified chain lengths was simulated by the equilibrium molecular dynamics method. The diffusion coefficient of fluid water was calculated by the Einstein method and the Green–Kubo me...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-07-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/26/13/4030 |