• 专利标题:   Three-dimensional modeling method of graphene model, involves obtaining final model by extracting position coordinates of each atom from three-dimensional graphene model obtained by applying adaptive intermolecular reactive empirical bond order (AIREBO) potential.
  • 专利号:   KR2021128191-A
  • 发明人:   HYUN S I, PARK Y H
  • 专利权人:   KOREA INST CERAMIC ENG TECHNOLOGY
  • 国际专利分类:   G16C020/50, G16C020/80
  • 专利详细信息:   KR2021128191-A 26 Oct 2021 G16C-020/80 202222 Pages: 8
  • 申请详细信息:   KR2021128191-A KR046087 16 Apr 2020
  • 优先权号:   KR046087

▎ 摘  要

NOVELTY - The method involves a first step in which the size and number of atoms of the graphene model and the number of passivated hydrogen atoms are input (S10). A second step of obtaining (S20) a two-dimensional graphene model in which hydrogen is passivated according to the data input from the first step. A third step of obtaining (S30) a three-dimensional graphene model by applying an adaptive intermolecular reactive empirical bond order (AIREBO) potential based on molecular dynamics to the two-dimensional graphene model obtained from the second step. A fourth step of obtaining (S40) a final model by extracting the position coordinates of each atom from the three-dimensional graphene model obtained from the third step. USE - Three-dimensional modeling method of graphene model. ADVANTAGE - The method enables to obtain three-dimensional graphene model with ideal mechanical and electrical properties. DETAILED DESCRIPTION - An INDEPENDENT CLAIM is included for a computer-readable recording medium for three-dimensional modeling method of graphene model. DESCRIPTION OF DRAWING(S) - The drawing shows a flowchart of a three-dimensional modeling method by surface modification of a graphene model. (Drawing includes non-English language text) Step for inputting size and number of atoms of graphene model (S10) Step for obtaining two-dimensional graphene model (S20) Step for obtaining three-dimensional graphene model (S30) Step for obtaining final model (S40)