Multilayer fullerene one-way compression simulation method based on molecular dynamics

Abstract

The invention discloses a multilayer fullerene one-way compression simulation method based on molecular dynamics, which comprises the following steps: adding a clamping plate on a multilayer fullerene model, selecting a potential function capable of reflecting the interaction force between multilayer fullerene carbon atoms, setting parameters of molecular dynamics simulation in system relaxation and molecular modeling software, calculating and summing viral stress of each atom in multilayer fullerene through molecular dynamics simulation software, calculating compression stress by dividing the sum of the viral stress of all the atoms by the volume of the multilayer fullerene, outputting a coordinate file simulated by an extrusion multilayer fullerene model, and importing visual software for visual analysis; and obtaining internal information of the structure through section analysis. According to the invention, the microstructure change and the stress result in the extrusion process of the multilayer fullerene can be simulated by adopting molecular dynamics, and the process of structural damage can be visually observed.

Description

technical field [0001] The invention belongs to the field of multilayer fullerene electrode materials for lithium ion batteries, in particular to a simulation method for unidirectional compression of multilayer fullerene based on molecular dynamics. Background technique [0002] At present, there are a large number of literatures on how to use different synthesis methods to synthesize multilayer onion-like fullerene arrays with different arrangements, and to explore issues such as the capacity and charging rate of multilayer fullerene electrode batteries, but these are mostly experimental. Research. There are few studies on the simulation of multilayer fullerenes using molecular dynamics at the microscopic scale. The diffusion-induced stress generated by multilayer fullerenes in the diffusion of lithium ions in multilayer fullerene electrodes affects the structure of multilayer fullerenes. Influence is of considerable importance. [0003] The commonly used lammps simulatio...

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Problems solved by technology

The problem brought by this method is: such compression ignores the Poisson effect, and when compressed in the x direction, there will be no deformation in the y direction

[0004] Another commonly used lammps simulation compression method is to use fix setforce to directly apply force on the object, but using this method to extrude multi-layer fullerene is prone to two problems: 1. This command can only be added to multi-layer fullerene On a single atom in the structure, it is easy to cause structural damage; 2. If it acts on the surface of multi-layer fullerene indirectly by applying other structures, the deformation process will be uncontrollable

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