Numerical modeling of interaction of water molecule and fullerene C60

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...

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Bibliographic Details
Published inJournal of physics. Conference series Vol. 2211; no. 1; pp. 012015 - 12020
Main Authors Khilchuk, M D, Tarasov, E A
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.03.2022
Subjects
Buckminsterfullerene
Fullerenes
Initial conditions
Molecular dynamics
Physics
Potential energy
Water chemistry
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Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/2211/1/012015