Open AccessNumerical modeling of interaction of water molecule and fullerene C60
Author(s) -
M D Khilchuk,
E A Tarasov
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2211/1/012015
Subject(s) - fullerene , molecular dynamics , molecule , interaction energy , trajectory , chemical physics , movement (music) , potential energy , dynamics (music) , energy (signal processing) , materials science , statistical physics , computational chemistry , physics , molecular physics , chemistry , atomic physics , quantum mechanics , acoustics
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 C 60 . 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.