Numerical modeling of interaction of water molecule and fullerene C60

Abstract

In this paper, the main subject of research is the interaction of nanostructures and water molecules. The method of molecular dynamics is used, which calculates the trajectory of a water molecule inside fullerene C60. The forces acting in the system are determined through the potential energy of the interaction of particles. The Lennard-Jones interaction potential is used. The trajectories of the movement of the water molecule for different initial conditions are obtained, the change in the speed of its movement is estimated, and the size of the movement area is estimated.