Adsorption of water molecules inside a Au nanotube: A molecular dynamics study

A molecular dynamics simulation of water molecules through a Au nanotube with a diameter of 20 Å at bulk densities 0.8, 1, and 1.2 g ∕ cm 3 has been carried out. The water molecules inside a nanoscale tube, unlike those inside a bulk tube, have a confined effect. The interaction energy of the Au nanotube wall has a direct influence on the distribution of water molecules inside the Au tube in that the adsorption of the water molecules creates shell-like formations of water. Moreover, the high number of adsorbed molecules has already achieved saturation at the wall of the Au nanotube at three bulk densities. This work compares the distribution percentage profiles of hydrogen bonds for different regions inside the tube. The structural characteristics of water molecules inside the tube have also been studied. The results reveal that the numbers of hydrogen bonds per water molecule influence the orientational order parameter q . In addition, the phenomenon of a group of molecules bonded inside the tube can be observed as the number of hydrogen bonds increase.