Movement of C100 fullerene in a closed carbon nanocontainer

IF 2.8 3区工程技术 Q1 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS

Computational Particle Mechanics Pub Date : 2023-01-27 DOI:10.1007/s40571-023-00552-7

Vladislav I. Borodin, Alexey M. Bubenchikov, Mikhail A. Bubenchikov, Anna S. Chelnokova, Dmitriy V. Mamontov

引用次数: 1

Abstract

The paper proposes a method for high-precision calculations of the fullerene dynamics in a cylindrical carbon nanocontainer. The method has no restrictions on nutation angles since it does not involve calculating Euler angles. In this case, the position of the body in space is determined by the coordinates of its three points do not lie on one straight line. The results of numerical calculations are compared with the exact analytical solution on the rotation of the molecular structure by inertia around its center of mass. The accuracy of calculations is controlled by maintaining the balance of total mechanical energy in the system.

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C100富勒烯在封闭碳纳米容器中的运动

本文提出了一种高精度计算富勒烯在圆柱形碳纳米容器中的动力学的方法。该方法不需要计算欧拉角，因此对章动角没有限制。在这种情况下，物体在空间中的位置取决于它的三个点的坐标不位于一条直线上。数值计算结果与分子结构绕质心转动的精确解析解进行了比较。通过保持系统中总机械能的平衡来控制计算的准确性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational Particle Mechanics Mathematics-Computational Mathematics

CiteScore

5.70

自引率

9.10%

发文量

期刊介绍： GENERAL OBJECTIVES: Computational Particle Mechanics (CPM) is a quarterly journal with the goal of publishing full-length original articles addressing the modeling and simulation of systems involving particles and particle methods. The goal is to enhance communication among researchers in the applied sciences who use "particles'''' in one form or another in their research. SPECIFIC OBJECTIVES: Particle-based materials and numerical methods have become wide-spread in the natural and applied sciences, engineering, biology. The term "particle methods/mechanics'''' has now come to imply several different things to researchers in the 21st century, including: (a) Particles as a physical unit in granular media, particulate ﬂows, plasmas, swarms, etc., (b) Particles representing material phases in continua at the meso-, micro-and nano-scale and (c) Particles as a discretization unit in continua and discontinua in numerical methods such as Discrete Element Methods (DEM), Particle Finite Element Methods (PFEM), Molecular Dynamics (MD), and Smoothed Particle Hydrodynamics (SPH), to name a few.