Abstract: Design and fabrication of different carbon nanostructures is a challenging but meaningful mission for scientists to propel the development of nanotechnology. In order to fabricate the carbon nanostructures, using forced-fieldbased molecular dynamics simulations, we proposed a feasible method to obtain the hat-like carbon nanostructures through tailored graphene flakes. And the shapes of the hat-like carbon nanostructures could be regulated by controlling the tailoring patterns. We also analyzed the mechanism for the tailoring-induced self-scrolling of graphene flakes. By analyzing the scrolling process in detail, it was found that the van der Waals interactions were responsible for the formation of the hat-like carbon nanostructures. Furthermore, the number of tailoring was also effect the self-scrolling process. This work is expected to trigger further studies on the design of nanostructures and the applications of these nanostructures in functional nanodevices.
Keywords: Graphene; A molecular dynamics simulation; carbon nanostructures;
- Formation of hat-like carbon nanostructures from graphene: a molecular
dynamics simulation
1.1. Introduction .......................................................................................................... 1
1.2. Simulation method ............................................................................................... 2
1.3. Results and discussion.......................................................................................... 3
1.3.1 The fabrication of hat-like carbon nanostructure ............................................ 3
1.3.2 The mechanism for tailoring induced self-scrolling of the GN flake ............. 4
1.3.3 The effect of tailoring number ....................................................................... 7
1.4. Conclusions .......................................................................................................... 9
- A molecular dynamics investigation of the growth mechanism of silver nanoslices
2.1. Introduction ........................................................................................................ 12
2.2. Methods .............................................................................................................. 13
2.2.1. Experiment ................................................................................................... 13
2.2.2. Numerical simulation ................................................................................... 14
2.3. Results and discussion........................................................................................ 15
2.3.1. Experimental observations ........................................................................... 15
2.3.2. Numerical results ......................................................................................... 16
3.2.2. Growth mechanisms of silver nanoparticles. .............................................. 19
2.4. Conclusions ........................................................................................................ 21
- Formation of different carbon structures through tailored carbon nanotube
3.1. Introduction ........................................................................................................ 24
3.2. Simulation and method ...................................................................................... 25
3.3. Results and discussion........................................................................................ 26
3.3.1 spiral-tailored carbon nanotubes ................................................................... 26
3.3.2 linear-tailored carbon nanotube .................................................................... 34
3.4. Conclusions ........................................................................................................ 42
| i4 The interfacial interaction between single-walled carbon nanotubes and
nylons12: A molecular dynamics simulations
4.1. Introduction ........................................................................................................ 45
4.2. Simulation method ............................................................................................. 47
4.3. Results and discussion........................................................................................ 48
4.3.1 Trajectory Visualization ................................................................................ 48
4.3.2 Trajectory Analysis ....................................................................................... 49
4.3.3 Influence of SWCNT radius, length of nylon12 and initial angle of
nylon12 chain nanotube axis ....................................................................... 52
4.3.4 The interfacial interaction between nylon6 and carbon nanotube ................ 57
4.4. Conclusions ........................................................................................................ 59
5 The interfacial interaction between single-walled carbon nanotubes and
polymers: A molecular dynamics simulation
5.1. Introduction ........................................................................................................ 63
5.2. Simulation method ............................................................................................. 65
5.3. Results and discussion........................................................................................ 66
5.3.1 Trajectory Visualization ................................................................................ 66
5.3.2 Trajectory Analysis ....................................................................................... 67
5.3.3 Influence of initial angle of polyethylene chain and nanotube axis ............. 70
5.3.4 Influence of SWCNT’s length ..................................................................... 72
5.3.5 Influence of SWCNT’s diameter ................................................................. 74
5.3.6 Influence of polyethylene’s length ................................................................ 75
5.3.7 Influence of the other two polymers ............................................................. 78
5.4. Conclusions ........................................................................................................ 79
- Investigation the interfacial interaction between carbon nanotubes and
polybutene: A molecular dynamics simulation
6.1. Introduction ........................................................................................................ 83
6.2. Simulation method ............................................................................................. 85
6.3. Results and discussion........................................................................................ 86
6.3.1 Trajectory Visualization ................................................................................ 86
6.3.3 The effect of initial angle between polymer and SWCNT ........................... 90
6.3.4 The effect of the length of SWCNT .............................................................. 92
6.3.5 The effect of the diameter of SWCNT .......................................................... 94
6.3.6 The effect of the length of polybutene .......................................................... 95
6.4 Conclusions ......................................................................................................... 97
Danhui Zhang, Doctor, member of Jiusan Society, Associate professor. More than 40 academic papers have been published in more than 20 domestic and foreign academic journals, including journal of alloys and compounds, current applied physics, surface innovation, Journal of molecular structure, appl Physics A, current applied physics, among which more than 30 have been retrieved by SCI. Published 1 academic monograph. Presided over or participated in 5 national and provincial topics.
Yuanmei Song, Doctor, Lecturer Associate professor of Linyi University. She is mainly engaged in the research of surface functional modification of carbon based materials, nanofluid preparation, hydrate technology, thermal engineering and so on. More than 8 papers were published, including 8 retrieved by SCI. Presided over one project of Shandong Youth Fund.
Dengbo Zhang, Male, born in October 1990, doctor of engineering, lecturer of Linyi University. His main research fields are dynamics, vibration and control, etc. He presided over one youth project of the National Natural Science Foundation of China, participated in two general projects of the National Natural Science Foundation of China and one project of the Morning Light Program of the Shanghai Education Commission. He has published more than 10 academic papers, including 9 SCI papers and 2 EI.
Ruquan Liang, Doctor, Professor, doctoral supervisor. Member of national microgravity science and application Committee, editorial board member of Chinese International Journal mechanical research and other journals, evaluation expert of national science and technology progress award, and national doctoral dissertation sampling evaluation expert of degree center of the Ministry of education. He has published more than 100 academic papers and authorized 11 patents. The first one hundred thousand high-end talents introduced from Liaoning Province, the first prize of Shenyang Natural Science Academic Achievement Award, the ICMF award of the second multiphase flow International Conference in Kyoto, Japan, and the research fund of Japan academic revitalization Association. At present, it is hosting two projects of the National Natural Science Foundation of China. He has supervised more than 50 master's, doctoral and postdoctoral students at home and abroad.