Coarse-grained molecular dynamic method for analyzing graphene assembly

A technology of molecular dynamics and graphene, applied in design optimization/simulation, special data processing applications, instruments, etc., can solve problems such as complex modeling process, unsuitable for complex system research, and inability to predict the accurate assembly structure of assemblies. The effect of simple construction and accurate mechanical behavior

Inactive Publication Date: 2017-07-07
BEIJING UNIV OF TECH
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  • Abstract
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  • Application Information

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Problems solved by technology

However, when constructing the coarse-grain-spring model, in addition to determining the coordinates of the coarse grains, it is also necessary to specify the bond information (between two coarse grains), the bond angle (between three coarse grains) and the dihedral angle information (four between coarse grains), the modeling process is very complicated, it is not suitable for the study of complex systems, and it is impossible to predict the exact assembly structure of the assembly

Method used

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  • Coarse-grained molecular dynamic method for analyzing graphene assembly
  • Coarse-grained molecular dynamic method for analyzing graphene assembly
  • Coarse-grained molecular dynamic method for analyzing graphene assembly

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Embodiment 1

[0029] Coarse-grained molecular dynamics simulation of tensile failure of bilayer graphene

[0030] Establish a coarse-grained bilayer graphene model with a length of 20nm and a width of 10nm, such as figure 1 As shown in a), the coordinates of the initial structure are saved in the coordinate file. The LAMMPS program is used to perform sufficient energy relaxation on the graphene coarse-grained model to obtain the optimal configuration. The bottom 1nm of the bilayer graphene is fixed, and a force of 0.5nN is applied to all the coarse particles at the top 1nm, and finally the bilayer graphene is broken, as shown in figure b).

Embodiment 2

[0032] Coarse-grained molecular dynamics model of graphene airgel

[0033] Create a single-layer graphene with a length and width of 5nm in the Accelrys Material Studio software, and use 10 pieces of graphene to build a density of 0.2g / cm 3 The amorphous block structure, such as figure 2 In a) shown. Then, all atomic coordinates are exported, multiplied by 2, and saved as a coordinate file that can be read by LAMMPS. Using the LAMMPS program, hydrostatic pressure is applied to the amorphous structure, and the graphene sheets self-assemble into an airgel structure, as shown in Figure b).

Embodiment 3

[0035] Coarse-grained molecular dynamics simulation of three-dimensional overlapping of graphene

[0036] In the Accelrys Material Studio software, three sheets of single-layer graphene with a length and width of 5nm are established, and press image 3 In a) put together. At this time, each sheet of graphene is independent of each other, and there is no covalent bond between them. Then, all atomic coordinates are exported, multiplied by 2, and saved as a coordinate file that can be read by LAMMPS. The energy relaxation of the system was performed using the LAMMPS program. During the energy relaxation process, the three graphene sheets automatically formed covalent linkages and self-assembled into a three-dimensional structure.

[0037] Figure 4 It is the coarse-grained mapping of graphene molecular dynamics model; a) is the coordinates of all atoms; b) is the coordinates of coarse grains.

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Abstract

The invention discloses a coarse-grained molecular dynamic method for analyzing a graphene assembly and belongs to the field of computer molecular simulation technology. The method comprises the steps that (a) a coarse-grained model of single-layer graphene is constructed; (b) a coarse-grained model of the graphene assembly is constructed according to the assembling form; (c) an interaction between coarse grains is set; and (d) coarse-grained simulation calculation is performed. Through the method, a calculation model of the graphene assembly can be easily constructed, and an actual assembly model is accurately obtained in a relaxation process. Adopted Tersoff potential function and Lennard-Jones potential function can well represent breakage and formation of chemical bonds in the assembly and accurately predict a self-assembling behavior of graphene. The adopted Tersoff potential function and Lennard-Jones potential function can accurately predict a mechanical behavior of the graphene assembly.

Description

technical field [0001] The invention belongs to the technical field of computer molecular simulation, and in particular relates to a coarse-grained molecular dynamics method for studying graphene assemblies. Background technique [0002] In recent years, graphene assemblies have become a very hot topic, attracting numerous experimental, theoretical and simulation studies, which will lead to new technological revolutions in many fields. Graphene assemblies refer to single-layer graphene as the basic assembly unit to form higher-level ordered functional bodies through covalent connections or non-covalent interactions such as hydrogen bonds, electrostatic interactions, π-π interactions, and van der Waals forces. Graphene assembly is a key step to realize the transformation of graphene from nanomaterials to macroscopic functional materials. By adjusting the morphology and structure of graphene assemblies, not only can the excellent mechanical, electrical and thermal properties ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 刘夏杨庆生尚军军张雪娇
Owner BEIJING UNIV OF TECH
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