Fig. 2. (A) A snapshot of the simulation system. The single-walled carbon nanotube and the graphite sheet are solvated in a box (3×3×4 nm) with 1036 water molecules. An external force, marked by ‘Press’, acts on an atom of the carbon nanotube and a deformation can be clearly seen. δ
is the displacement of the atom directly acted by the external force from its initial equilibrium position. (B) The average number of N
and the water flux for the whole period of T
, together with the force F
acting on the atom, for different δ
. In the systems, the pressure difference between two ends of the single-walled carbon nanotube is about 133 MPa for an additional acceleration of 0.1 nm ps−2
at each atom.
(Reprinted from ).