Table 2.
The structural and dynamic characteristics obtained by analyzing the last 10 and 5 ns of the trajectories for water-contained and vacuum systems, respectively.
| System | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| <nHB> | PAM–PAM | 0.76 | 0.30 | 0.35 | 0.66 | 0.40 | 0.76 | 0.31 | 1.00 | 0.32 | 1.03 |
| PAM–Water | - | 2.01 | 1.80 | - | 1.83 | - | 1.93 | - | 1.94 | - | |
| PAM–CNC | - | - | 0.08 | 0.32 | 0.003 | 0.22 | 0.02 | 0.76 | 0.04 | 1.03 | |
| CNC–Water | - | - | 2.91 | - | 3.22 | - | 2.90 | - | 3.24 | - | |
| CNC–CNC | - | - | 3.61 | 4.26 | 3.31 | 3.88 | 3.66 | 4.3 | 3.40 | 3.86 | |
| Water–Water | - | 3.57 | 3.54 | - | 3.56 | - | 3.57 | - | 3.57 | - | |
| τ, ps | PAM–PAM | 1.71 | 1.47 | 1.52 | 1.58 | 1.62 | 1.61 | 1.45 | 1.63 | 1.44 | 1.67 |
| PAM–Water | - | 2.06 | 1.79 | - | 2.14 | - | 1.95 | - | 1.94 | - | |
| PAM–CNC | - | - | 2.40 | 2.85 | - | 2.83 | 2.37 | 3.07 | 2.14 | 2.81 | |
| CNC–Water | - | - | 3.19 | - | 3.87 | - | 3.21 | - | 3.86 | - | |
| CNC–CNC | - | - | 6.50 | 6.62 | 6.87 | 5.64 | 7.09 | 6.88 | 8.01 | 6.87 | |
| Water–Water | - | 2.81 | 2.77 | - | 2.77 | - | 2.77 | - | 2.77 | - | |
| Rg, nm | PAM | 1.00 | 1.48 | 1.28 | 1.19 | 1.34 | 1.30 | 1.21 | 0.95 | 1.22 | 0.96 |
| Re-t-e, nm | PAM | 0.99 | 3.56 | 3.55 | 3.04 | 3.56 | 3.75 | 2.78 | 1.75 | 2.79 | 1.81 |
| <Nc> | PAM–CNC | - | - | 199 | 668 | 5 | 262 | 66 | 1519 | 73 | 1387 |
| <rmin> nm | PAM–CNC | - | - | 2.07 | 1.67 | 2.19 | 2.17 | 2.06 | 1.62 | 1.97 | 1.63 |
<nHB> and τ are the average number of hydrogen bonds and lifetime of PAM–PAM and PAM–water hydrogen bonds (per a PAM monomer unit), PAM–CNC, CNC–water, and CNC–CNC ones (per a CNC monomer unit), and water–water ones (per a water molecule); Rg and Re-t-e are the radius of gyration and the end-to-end distance of PAM, <NC> and <rmin> are the average number of close contacts and average minimum distance between any pair of atoms of PAM and CNC within the limits of 0.5 nm.