Method for constructing coarse graining potential function of carbon nano tube containing torsion behavior

Abstract

The invention relates to a construction method of a carbon nanotube coarse graining potential function containing a torsion behavior. The method comprises the following steps: step 1, providing a carbon nanotube, and determining an energy-strain curve of the provided carbon nanotube; step 2, constructing a coarse graining torsion model of the carbon nano tube, mapping the carbon nano tube into a one-dimensional coarse graining model when constructing the coarse graining torsion model of the carbon nano tube, and setting a mass-free virtual atom on each coarse grain after the coarse graining model is obtained through mapping; and step 3, establishing a torsion potential function of the coarse-grained torsion model of the carbon nanotubes, and fitting the established torsion potential function with the energy-strain curve in the step 1 so as to determine the established torsion potential function after fitting. According to the method, coarse-grained molecular dynamics simulation of the mechanical behavior of the carbon nanotube fiber is realized, and the operability and precision of calculation are improved under the condition that the calculation complexity is reduced.

Description

technical field [0001] The invention relates to a potential function construction method, in particular to a carbon nanotube coarse-grained potential function construction method including torsional behavior. Background technique [0002] Carbon nanotube fibers are mainly based on the bottom-up assembly of carbon nanotubes at covalent and non-covalent interfaces, and their properties mainly depend on the properties of carbon nanotubes themselves and the arrangement of carbon nanotubes in the fiber (such as degree of orientation, density, etc.). The degree of chemical transformation, etc.) and the fiber twisting method and other factors. [0003] Accurate characterization and evaluation of the above influencing factors is the key to revealing the quantitative relationship between the microstructural evolution of carbon nanotube fibers and their overall mechanical properties, and to guide the design and preparation of high-performance carbon nanotube fibers. However, due to t...

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Problems solved by technology

However, the existing carbon nanotube coarse-grained model has a simple structure and a single potential function equation, which ignores the torsional behavior of carbon nanotubes, and cannot accurately predict the mechanical behavior of carbon nanotube fibers.

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