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Nanoindentation of a new graphene/phospholipid composite: a numerical simulation

By means of an AMBER/AIREBO hybrid method we investigated indentation of layered graphene/phospholipids composite in which the individual phospholipid molecules arranged between the graphene layers. As a result of calculations it was established that such composite is characterized by negative enthalpy of formation. An armchair carbon nanotube approaching with the speed of 10 m/s to the considered composite was used as an indenter. During the simulation it was found that under the action of indenter upper graphene layer in the composite starts to sag, exerting the pressure on the phospholipids which are located under it. Under the influence of pressure phospholipids begins to move on graphene trying to get away from the indenter. Therefore, by placing the phospholipids under improvised press it is possible to achieve their selective localization on graphene platform. The results of the calculations of the total energy of the studied molecular system showed that the value of energy begins to increase as the tube penetration deep inside the composite, indicating the loss of the structure stability. It was found that the strength of the layered graphene/phospholipids composite will increase with the increase in the number of graphene layers.