Table 1 The dimensions of simulation boxes, diameters of CNTs, and the number of water molecules forming the water wires for the three CNTs considered in this work, with chirality index (m,n).

From: Dynamics and vibrational spectroscopy of quasi-one dimensional water wires inside carbon nanotubes of different diameter and chirality

(m,n) index

Number of \(\mathrm {H_{2}O}\)

Box dimensions (Å)

Diameter (Å)

(6,2)

15

20.0 \(\times\) 20.0 \(\times\) 46.01

6.21

(6,4)

12

20.0 \(\times\) 20.0 \(\times\) 37.01

7.25

(6,6)

14

20.0 \(\times\) 20.0 \(\times\) 36.84

8.65

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