Simulation method of hydrogenated graphene nano box based on molecular dynamics

Abstract

The invention discloses a simulation method of a hydrogenated graphene nanobox based on molecular dynamics, and the method comprises the following steps: carrying out hydrogenation on a double-cross single-layer graphene model, selecting a potential function capable of reflecting the interaction force between atoms in a hydrogenated graphene system, setting parameters of system relaxation and molecular dynamics simulation in molecular modeling software, and calculating the quantity of electric charges contained in each atom in the hydrogenated graphene nano box through molecular dynamics simulation software; controlling the hydrogenated graphene nano box to be unfolded and closed by applying an electric field, and carrying out the simple absorption and graded release of C60 and C180 molecules, importing visualization software to carry out visualization analysis, and obtaining the internal information of the structure through section analysis. According to the invention, the microstructure change of the hydrogenated graphene nanobox under the action of an electric field can be simulated by adopting molecular dynamics, and the process of structure change can be visually observed, so that a feasible scheme is provided for controllable absorption and release of micro-scale molecules.

Description

technical field [0001] The invention belongs to the field of hydrogenated graphene origami materials, in particular to a simulation method of a hydrogenated graphene nano box based on molecular dynamics. Background technique [0002] At present, there are a large number of documents describing how to synthesize different graphene materials by using different synthesis methods. With the discovery of graphene self-folding ability, the road of functionalizing graphene with atomic precision to control graphene structure has begun. Graphene Origami technology has therefore become one of the current research hotspots. Components produced by such unconventional nanofabrication techniques usually have unique mechanical properties and excellent stability. There are few studies on the simulation of hydrogenated graphene origami using molecular dynamics at the microscopic scale. Hydrogenated graphene origami technology provides a feasible solution for the controllable absorption and r...

AI Technical Summary

Problems solved by technology

This is to construct a graphene origami structure through the folding and extrusion methods of traditional origami technology, but it is still a big problem to precisely control the generation of creases through these methods

[0004] In addition, the graphene origami box usually ha

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