Table 2.
Summary of the results of MD simulations in this study.
| Chirality, case | Box | LNH | L | λ | αst | αtr | τd | mL/2 |
|---|---|---|---|---|---|---|---|---|
| (nm3) | (nm) | (nm) | W·m-2·K-1 | W·m-2·K-1 | W·m-2·K-1 | (ps) | ||
| (5, 5), BAD-LJ (vac) | 12 × 12 × 12 | 1.5 | 5.5 | 67 | - | - | - | - |
| (5, 5), BwAD-LJ (vac) | 12 × 12 × 12 | 1.5 | 5.5 | 64 | - | - | - | - |
| (5, 5), BAD (vac) | 12 × 12 × 12 | 1.5 | 5.5 | 65 | - | - | - | - |
| (5, 5), BA (vac) | 12 × 12 × 12 | 1.5 | 5.5 | 49 | - | - | - | - |
| (5, 5), BwA (vac) | 12 × 12 × 12 | 1.5 | 5.5 | 48.9 | - | - | - | - |
| (5, 5), BAD-LJ (vac) | 20 × 20 × 20 | 2 | 10 | 96.9 | - | - | - | - |
| (5, 5), BAD-LJ (vac) | 105 × 105 × 105 | 25 | 25 | 216.1 | - | - | - | - |
| (5, 5), BAD-LJ (sol) | 2.5 × 2.5 × 14 | 2 | 10 | - | 5.18 × 107 | - | - | 0.28 |
| (5, 5), BAD-LJ (sol) | 4 × 4 × 14 | 2 | 10 | - | 5.18 × 107 | - | - | 0.28 |
| (5, 5), BAD-LJ (sol) | 4 × 4 × 14 | 0 | 14 | - | - | 1.70 × 107 | 33 | - |
| (5, 5), BAD-LJ (sol) | 5 × 5 × 5 | 0 | 3.7 | - | - | 1.37 × 107 | 41 | - |
| (15, 0), BAD-LJ (sol) | 5 × 5 × 5 | 0 | 4.7 | - | - | 1.60 × 107 | 35 | - |
| (15, 0), BAD-LJ (sol) | 5 × 5 × 5 | 0 | 3.8 | - | - | 1.43 × 107 | 39 | - |
| (3, 3), BAD-LJ (sol) | 5 × 5 × 5 | 0 | 3.7 | - | - | 8.90 × 106 | 63 | - |
SW-CNTs with chirality (3, 3), (5, 5), and (15, 0) are considered, and several combinations of interaction potentials are tested. In the first column, B, A, D, and LJ stand for bond stretching, angular, dihedrals, and Lennard-Jones potentials, respectively, while Bw denotes bond stretching with a smaller force constant 
= 42000 (kJ·mol-1·K-1) according to [30]. Simulations are carried out both in a vacuum (vac) and within water (sol).