Study on the Effect of Ce Doping Concentration on the Kinetics of Graphene Formation
DOI:
https://doi.org/10.54691/pgdq5z31Keywords:
Ce-doped; Graphene; Molecular Dynamics; Mean Azimuth Shift; Radial Distribution Function.Abstract
The thermodynamic and kinetic processes of Ce-doped graphene were simulated by the method of first-principles molecular dynamics. The structural optimization and annealing, the kinetic properties of Ce-doped graphene composites were calculated by the classical mechanics Forcite module. The results show that with the increase of Ce doping concentration, the order of the radial distribution function in the system increases and presents a state of aggregation. According to the analysis of mean azimuth shift function, the mean square displacement (MSD) value of Ce doped graphene composite increases with the increase of doping concentration, and the corresponding diffusion coefficient also increases. The research of gyration radius and gyration evolution radius shows that with the increase of temperature and doping concentration, the gyration evolution radius of atoms becomes shorter and shorter, indicating that the interatomic force in the system is enhanced and the range of activity is shortened. Combined with the analysis of local cluster structure, it can be seen that the maximum cluster size and number of Ce doped graphene composites do not change significantly with the increase of doping concentration, indicating that Ce atom doping will improve the order in the system, increase the diffusion coefficient and enhance the interaction force between atoms. The paper aims to reduce the error between the theoretical properties and the actual properties, and provide a theoretical basis for the development of new materials with excellent properties.
Downloads
References
[1] Du Zhi-xiong, Li Jia-jia, Guo Yan. Speed up the construction of agricultural power should focus on the direction of breakthrough [J].Theoretical discussion, 2023, No.232(03): 154-162.
[2] Zheng K. Molecular dynamics simulation of thermal properties of graphene [D]. Dalian University of Technology, 2015.
[3] Zhang Zhifang. Preparation and electrochemical properties of graphene/transition metal compound composites [D]. Shanghai University of Electric Power, 2020.
[4] Chen Jinlong. Preparation of graphene and its application in chemical/biological sensing [D]. Nankai University, 2011.
[5] Wu H. Synthesis and properties of surface ionic imprinting of rare earth element ion cerium [D]. Jiangxi Normal University, 2014.
[6] Novoselov K S, Geim A K, Morozov s v, et al. Electricfield effect in atomically thin carbon films[J]. Science,2004, 306(5296):666.
[7] Anonymous. Vanderbilt University; Tuning graphene film so it sheds water[J]. NewsRx Health & Science, 2011.
[8] Matthias Scheffler,Wolf-Dieter Schneider. Focus on Advances in Surface and Interface Science[J]. New Journal of Physics, 2007, 9(10).
[9] Fan Cui, Mo Defeng, Wang Xiaokun, et al. Comparison of properties of graphene spray and electroless nickel blackening cold screen [J]. surface technology, 2022, (009):051.
[10] Yang Zhendong. Passivation behavior of bogie steel and study on its protective properties of graphene epoxy coating [D]. Ningbo Institute of Materials Technology and Engineering, University of Chinese Academy of Sciences), 2020.
[11] Zhang H N, Shi Z Y, Xiao Y K. 3D printing preparation of three-dimensional graphene and its application in water treatment [J]. Progress in chemical industry, 2022, 41(05):2231-2242.
[12] ALLEN M P, TILDESLEY D J. Computer simulation of liquids [M]. Oxford: Oxford University Press, 1989.
[13] Zhao Su, Li Jinfu, Zhou Yaohe. Molecular dynamics simulation and its application in materials science [J]. Material guide, 2007(4) : 5-8+25.
[14] Tan Min. Molecular dynamics simulation of directionally induced growth of GaN twin structures [D]. Guizhou University, 2022.
[15] Nosé S. A unified formulation of the constant temperature molecular dynamics methods[J]. The Journal of chemical physics, 1984, 81(1):511-519.
[16] Woodcock L V. Isothermal molecular dynamics calculations for liquid salts[J]. Chemical Physics Letters, 1971, 10(3): 257-261.
[17] Evans D J, Hoover W G, Failor B H, et al. Nonequilibrium molecular dynamics via Gauss's principle of least constraint[J]. Physical Review A, 1983, 28(2):1016.
[18] Tian Ze 'an. Simulation of solidification process and microstructure evolution of liquid silver metal [D]. Hunan University, 2009.
[19] Sun H . Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters[J]. Journal of Computational Chemistry, 1994.
[20] Wang Haipeng, Wang Qing. Teaching method for characterizing two-body distribution functions of liquid metal structures [J]. Physics and engineering, 2022, 32(01): 155-161.
[21] Zhang Yan-ning, Wang Li, Bian Xiu-fang. Molecular dynamics simulation of intermediate-scale Au nanocluster solidification process [J]. journal of synthetic crystals,2003, (01):50-54.
[22] Zhou G H, Zhao T H, Wan J, et al. Predict the glass transition temperature and plasticization ofβ-cyclodextrin/water binary system by molecular dynamics simulation[J]. Carbohydrate Research, 2015, 401:89-95.
[23] Liu Jin. Molecular dynamics simulation of crystallization and mechanical properties of graphene and polyethylene composites [D]. Taiyuan University of Technology, 2020.
[24] Zhang Yonghao. Molecular dynamics simulation of microstructure of MgO-Al2O3-SiO2-TiO 2 glass-ceramics [D]. Shandong University of Architecture and Engineering, 2019.
Downloads
- Views: 10 | Downloads: 6 PDF
Published
Issue
Section
License
Copyright (c) 2024 Frontiers in Science and Engineering
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.