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 [68]).