Table 2

Summary of the results of MD simulations in this study.

Chirality, case

Box

L_NH

L

λ

α_st

α_tr

τ_d

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).

Chiavazzo and Asinari Nanoscale Research Letters 2011 6:249   doi:10.1186/1556-276X-6-249