Fig. 5: DFT simulation of the molecular rolling lubrication mechanism of graphite nanoroller during the friction process. | Nature Communications

Fig. 5: DFT simulation of the molecular rolling lubrication mechanism of graphite nanoroller during the friction process.

From: Acquisition of molecular rolling lubrication by self-curling of graphite nanosheet at cryogenic temperature

Fig. 5

a–f The rolling process (the graphite nanoroller is equivalent to a single carbon nanotube to simplify the mode, and details are descripted in Supplementary Fig. 19); the model contains a fixed graphite nanosheet layer, a carbon nanotube allowed to relax during friction, and a graphite nanosheet layer with a velocity of 0.41 Å/step; the diameter of the carbon nanotube is about 6.33 Å and the distance between the two graphite nanosheets is 10.45 Å, corresponding load is 7.9 GPa; the two C atoms are colored with red and the center line of the two graphite nanosheets are shown clearly to reveal the rolling process). g The friction potential energy during sliding and rolling processes. The differential charge density and its integral in the plane under 7.9 GPa at sites with the lowest (h) and highest (i) energy during sliding and rolling (j, k). The iso-surfaces are ±2.02 × 10−3 e/Å3; the yellow and blue refer to charge accumulation and dissipation, respectively.

Back to article page