2021
DOI: 10.3390/cryst11101197
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Molecular Dynamics Study of Collective Behavior of Carbon Nanotori in Columnar Phase

Abstract: Supramolecular interaction of carbon nanotori in a columnar phase is described using the methods of classical molecular dynamics. The collective behavior and dynamic properties of toroidal molecules arising under the action of the van der Waals forces are studied. The conditions under which columnar structures based on molecular tori become unstable and rearrange into another structure are investigated. The reasons for the appearance of two types of directed rotational motion from the chaotic motion of molecul… Show more

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Cited by 9 publications
(8 citation statements)
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“…At the same time, these models are useful for quick calculations and for isolating the various physical effects from highfrequency oscillations. It should be noted that the described movement of the central fullerene in the z-direction (see Figure 7b) is due to the gyroscopic effect [33,37,[49][50][51], which occurs when the projection of an external force on the plane of motion of carbon atoms is non-zero. Since this feature of fullerene motion is determined by its geometry, it can be used in other molecular environments to reduce the force effect on the material.…”
Section: Strain Magnitude and Direction Effect On The Central C60mentioning
confidence: 99%
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“…At the same time, these models are useful for quick calculations and for isolating the various physical effects from highfrequency oscillations. It should be noted that the described movement of the central fullerene in the z-direction (see Figure 7b) is due to the gyroscopic effect [33,37,[49][50][51], which occurs when the projection of an external force on the plane of motion of carbon atoms is non-zero. Since this feature of fullerene motion is determined by its geometry, it can be used in other molecular environments to reduce the force effect on the material.…”
Section: Strain Magnitude and Direction Effect On The Central C60mentioning
confidence: 99%
“…In this article, we study the effect of the simplest deformation of a fullerite crystalline fragment on the dynamic characteristics of the C 60 molecule using the methods of classical mechanics [33][34][35][36][37]. A computational analysis of the behavior of the fullerene molecule depending on the speed, direction, and magnitude of the indentation deformation has been carried out.…”
Section: Introductionmentioning
confidence: 99%
“…The distance between the centers of mass of the nearest nanotori is l ≈ 0.7 nm. The equation describing the translational motion of the center of mass of the mth molecule is written in the following form [11,13]…”
Section: Statement Of the Problemmentioning
confidence: 99%
“…We introduce Cartesian coordinate system ξmηmζm fixed with the mth moving torus and its center of mass (see Figure 1). Then the Euler equations describing the rotational motion of the mth molecule have the following form [11,13]  …”
Section: Statement Of the Problemmentioning
confidence: 99%
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