Table 3 Molecular interaction and linear fitting for three hydrochar architectures.
From: Molecular dynamics simulation of Sunset Yellow dye removal from water using hydrochar adsorbent
Linear relation\(y = a\times x\) | HC1 | HC2 | HC3 |
|---|---|---|---|
Van der Waals Interactions | |||
Linear Coefficient (a) | 40.3 | 22.9 | 47.7 |
Correlation (R\(^{2}\)) | 0.956 | 0.927 | 0.962 |
\(\pi\)-\(\pi\) Stacking Interactions | |||
SSY-Hydrochar Linear Coefficient (a) | 0.290 | 0.310 | 0.311 |
SSY-Hydrochar Correlation (R\(^{2}\)) | 0.984 | 0.966 | 0.968 |
SSY-SSY Linear Coefficient (a) | 0.219 | 0.192 | 0.217 |
SSY-SSY Correlation (R\(^{2}\)) | 0.939 | 0.876 | 0.953 |
