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).

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

Open Data