journal article·2025Open access

Research Progress and Applications of Carbon Nanotubes, Black Phosphorus, and Graphene-Based Nanomaterials: Insights from Computational Simulations

Qinghua Qin

Computers, Materials & Continua· Volume 85· Issue 1

Abstract

Carbon nanotubes (CNTs), black phosphorus nanotubes (BPNTs), and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems (NEMS), energy storage, and sensing technologies due to their exceptional mechanical, electrical, and thermal properties. This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials, with a particular focus on insights gained from molecular dynamics (MD) simulations. Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs, fabrication and stability challenges associated with BPNTs, and the emerging potential of graphyne nanotubes (GNTs). The review also outlines design strategies for enhancing nanodevice performance and underscores the importance of future efforts in experimental validation, multi-scale coupling analyses, and the development of novel nanocomposites to accelerate practical deployment.
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Research context

OpenAlex topics: Conducting polymers and applications · Graphene and Nanomaterials Applications · Covalent Organic Framework Applications

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References (100+)

Show source-provided references
1. Gradientless temperature-driven rotating motor from a double-walled carbon nanotube10.1088/0957-4484/25/50/505701 ↗
2. Anisotropic black phosphorene nanotube anodes afford ultrafast kinetic rate or extra capacities for Li-ion batteries10.1016/j.cclet.2021.11.030 ↗
3. Graphite as anode materials: fundamental mechanism, recent progress and advances10.1016/j.ensm.2020.12.027 ↗
4. A novel rotation transmission nano-system based on Carbon@Boron-Nitride@Carbon heterogeneous nanotubes: a molecular dynamics study10.1016/j.commatsci.2021.110517 ↗
5. Spin-charge transport properties for graphene/graphyne zigzag-edged nanoribbon heterojunctions: a first-principles study10.1016/j.carbon.2017.11.028 ↗
6. A theoretical prediction on huge hole and electron mobilities of 6,6,18-graphdiyne nanoribbons10.1016/j.cplett.2015.05.009 ↗
7. Core-shell structure of a polypyrrole-coated phosphorus/carbon nanotube anode for high-performance lithium-ion batteries10.1021/acsaem.1c00459 ↗
8. γ-Graphyne nanotubes as defect-free catalysts of the oxygen reduction reaction: a DFT investigation10.1039/D0CP00644K ↗
9. Technologies SN. Commer Roll Silicon-Carbon Anode Batter [Internet]. 2023 [cited 2025 Jul 6]. Available from: https://www.silanano.com/our-solutions/titan-silicon-anode.
10. Enhancing the performance of silicon-based anode materials for alkali metal (Li, Na, K) ion battery: a review on advanced strategies10.1016/j.mtcomm.2024.108653 ↗
11. Nanotech Energy. Graphene production for battery and EMI applications [Internet]. 2023 [cited 2025 Jul 6]. Available from: https://nanotechenergy.com/.
12. Jiang · Nano Res · 2016 · 9 · 177510.1007/s12274-016-1070-5 ↗
13. Structural properties and thermal stability of multi-walled black phosphorene nanotubes and their operation as temperature driven nanorotors10.1039/D0NR03815F ↗
14. Strength and fracture of graphyne and graphdiyne nanotubes10.1016/j.commatsci.2019.109233 ↗
15. A planar carbon allotrope with linear bipentagon-octagon and hexagon arrangement10.1016/j.physe.2016.09.011 ↗
16. Self-excited oscillation of rotating double-walled carbon nanotubes10.1021/nl5003608 ↗
17. Robust rotation of rotor in a thermally driven nanomotor10.1038/srep46159 ↗
18. Dynamic behavior of curved double-wall carbon nanotubes with rotating inner tube10.1039/C5RA02124C ↗
19. A nano universal joint made from curved double-walled carbon nanotubes10.1063/1.4922916 ↗
20. Friction effect of stator in a multi-walled CNT-based rotation transmission system10.1088/1361-6528/aa930a ↗
21. Chirality-dependent motion transmission between aligned carbon nanotubes10.1016/j.carbon.2019.05.051 ↗
22. Multiple stable dynamic responses based on interlayer and edge coupling effect in carbon nanotube transmission system10.1016/j.commatsci.2021.110305 ↗
23. A lifetime of catalytic micro-/nanomotors10.3390/nano15010013 ↗
24. Light programmable micro/nanomotors with optically tunable in-phase electric polarization10.1038/s41467-019-13255-6 ↗
25. Magnetically driven micro and nanorobots10.1021/acs.chemrev.0c01234 ↗
26. Fuel-free light-driven micro/nanomachines:artificial active matter mimicking nature10.1039/C9CS00090A ↗
27. Recent advances in light-driven semiconductor-based micro/nanomotors:optimization strategies and emerging applications10.3390/molecules29051154 ↗
28. Sudden stoppage of rotor in a thermally driven rotary motor made from double-walled carbon nanotubes10.1088/0957-4484/26/9/095702 ↗
29. Quantitative control of a rotary carbon nanotube motor under temperature stimulus10.1088/0957-4484/27/5/055706 ↗
30. Impeded mass transportation due to defects in thermally driven nanotube nanomotor10.1021/acs.jpcc.5b02235 ↗
31. Simulation of rotary motion generated by head-to-head carbon nanotube shuttles10.1109/TMECH.2011.2165078 ↗
32. Spectrum of temperature-dependent rotational frequency of the rotor in a thermally diven rotary nanomotor10.1021/acs.jpcc.7b04734 ↗
33. Determination of useful parameter space for a double-walled carbon nanotube based motor subjected to a sinusoidally varying electric field10.1016/j.commatsci.2010.10.008 ↗
34. Molecular dynamic simulations of a double-walled carbon nanotube motor subjected to a sinusoidally varying electric field10.1016/j.commatsci.2008.07.003 ↗
35. A nano converter from carbon nanotubes with multiple output signals10.1016/j.commatsci.2015.09.030 ↗
36. Concurrence of oscillatory and rotation of the rotors in a thermal nanotube motor10.1016/j.commatsci.2016.04.005 ↗
37. Improving the thermal stability of carbon nanotubes and their field emission characteristics by adding boron and phosphorus compounds10.1016/j.carbon.2018.06.072 ↗
38. Hydrogenation, width and strain effect in Me-graphene devices10.1016/j.commatsci.2022.111456 ↗
39. Coupling effect of van der Waals, centrifugal, and frictional forces on a GHz rotation-translation nano-convertor10.1039/C8CP06013D ↗
40. Dynamic behavior of a black phosphorus and carbon nanotube composite system10.1088/1361-6463/50/2/025304 ↗
41. Buckling behaviour of composites with double walled nanotubes from carbon and phosphorus10.1039/C7CP01274H ↗
42. Self-assembly for preparing nanotubes from monolayer graphyne ribbons on a carbon nanotube10.1088/1361-6528/ac9d45 ↗
43. A new theoretical model of a carbon nanotube strain sensor
44. Experimental study of the Raman strain rosette based on the carbon nanotube strain sensor10.1002/jrs.2584 ↗
45. The use of a carbon nanotube sensor for measuring strain by micro-Raman spectroscopy10.1016/j.carbon.2012.10.043 ↗
46. Effects of a pulsed electric field on the ejection of an electric-neutral nanocapsule out of a water-filled CNT barrel10.1016/j.molliq.2024.125280 ↗
47. Kang · Mater Des · 2024 · 246 · 11330710.1016/j.matdes.2024.113307 ↗
48. Rotation-excited perfect oscillation of a tri-walled nanotube-based oscillator at ultralow temperature10.1088/1361-6528/aa622d ↗
49. A study on resonance frequency of cantilevered triple-walled carbon nanotube with short middle- and outer-walls10.1016/j.commatsci.2010.09.034 ↗
50. Different motion patterns of triple-walled carbon nanotube oscillators10.1177/1077546312455679 ↗
51. Graphene origami with highly tunable coefficient of thermal expansion10.1021/acsnano.0c03791 ↗
52. Self-assembly of nano-scroll/nano-helix from a diamondene nanoribbon with one passivated surface10.1016/j.apsusc.2020.146848 ↗
53. Adjustable gas adsorption and desorption via a self-shrinking nanoscroll10.1063/5.0175953 ↗
54. Fabrication of an ideal nanoring from a black phosphorus nanoribbon upon movable bundling carbon nanotubes10.1088/1361-6528/aa800f ↗
55. A nano continuous variable transmission system from nanotubes10.1088/1361-6528/aaa286 ↗
56. Dynamic behavior of a rotary nanomotor in argon environments10.1038/s41598-018-21694-2 ↗
57. Nonlinear dynamic behavior of a clamped-clamped beam from BNC nanotube impacted by fullerene10.1007/s11071-019-04845-6 ↗
58. Biosensing system for drug evaluation of amyotrophic lateral sclerosis based on muscle bundle and nano-biohybrid hydrogel composed of multiple motor neuron spheroids and carbon nanotubes10.1016/j.cej.2023.142284 ↗
59. Huang · Mater Chem Phys · 2024 · 327 · 12987410.1016/j.matchemphys.2024.129874 ↗
60. A lightweight rubber foaming insulation reinforced by carbon nanotubes and carbon fibers for solid rocket motors10.1016/j.actaastro.2023.04.019 ↗
61. Cyclotriphosphazene-coated multi-walled carbon nanotubes reinforced polyphosphazene composites for enhanced thermal insulation and ablation resistance10.1016/j.cej.2025.162341 ↗
62. Effect of multi-walled carbon nanotubes on thermal stability and ablation properties of EPDM insulation materials for solid rocket motors10.1016/j.actaastro.2019.01.047 ↗
63. Curve-fitting on experimental thermal conductivity of motor oil under influence of hybrid nano additives containing multi-walled carbon nanotubes and zinc oxide10.1016/j.physa.2019.122128 ↗
64. Nitrogen-/boron-doped carbon from poplar powder and carbon nanotube composite as electrode material for supercapacitors10.1021/acs.energyfuels.1c04241 ↗
65. Critical conditions for escape of a high-speed fullerene from a BNC nanobeam after collision10.1038/s41598-017-18789-7 ↗
66. Continuous diamond-carbon nanotube foams as rapid heat conduction channels in composite phase change materials based on the stable hierarchical structure10.1016/j.compositesb.2020.108293 ↗
67. Thermo-hydraulic performance of concentric tube heat exchangers with turbulent flow: predictive correlations and iterative methods for pumping power and heat transfer10.1016/j.ijft.2024.100898 ↗
68. Shrinkage-expansion of a tri-isometric knitting from graphene ribbons at finite temperature10.1016/j.matdes.2019.108269 ↗
69. Inhomogeneous elastic stretching of carbon nanosprings10.1016/j.commatsci.2024.113254 ↗
70. Rotation-induced axial oscillation of a composite nanoconvertor at low temperature10.1177/1077546320937112 ↗
71. Thermal stability of a nanoporous graphene membrane candidate from an orthogonal-diagonal nanotexture: a molecular dynamics test10.1016/j.apsusc.2021.149955 ↗
72. Self-scrolling of a graphyne ribbon near a CNT in multiphysical environments10.1002/smll.202402083 ↗
73. Rotating-electric-field-induced carbon-nanotube-based nanomotor in water: a molecular dynamics study10.1002/smll.201603978 ↗
74. Controlled thermally-driven mass transport in carbon nanotubes using carbon hoops10.1088/1674-1056/ad14ff ↗
75. Graphdiyne nanotubes in ionic liquids: characterization of interfacial interactions by molecular dynamics10.1016/j.molliq.2021.116966 ↗
76. A molecular dynamics study of a flagellum inside of a carbon nanotube10.1166/jctn.2013.3246 ↗
77. A first-principles study of B/N doping on the transport properties of ultrafine single-walled carbon nanotubes10.1016/j.cjph.2023.06.021 ↗
78. Charge calculation studies done on an end-functionalized double-walled carbon nanotube using MOPAC10.1007/s12648-019-01473-z ↗
79. Charge calculation studies done on a single walled carbon nanotube using MOPAC10.1007/s12648-017-1127-7 ↗
80. On the stability characteristics of zigzag phosphorene nanotubes: a finite element investigation10.1016/j.jallcom.2017.01.265 ↗
81. Structural and electronic trends among group 15 elemental nanotubes10.1021/jp902379v ↗
82. Radial and axial vibration modes of graphyne nanotubes10.1016/j.mtcomm.2022.103610 ↗
83. Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders10.1007/s10910-024-01698-2 ↗
84. Torsional superplasticity of graphyne nanotubes10.1016/j.carbon.2015.09.039 ↗
85. Fabrication of individual carbon nanotubes and their arrays in a transmission electron microscope10.1016/j.carbon.2015.12.029 ↗
86. Nitrogen-doping effects on the growth, structure and electrical performance of carbon nanotubes obtained by spray pyrolysis method10.1016/j.apsusc.2012.01.028 ↗
87. Heterostructure of 2D CoP nanosheets/1D carbon nanotubes to significantly boost the alkaline hydrogen evolution10.1002/admi.201901302 ↗
88. Black phosphorus/PANI/Carbon nanotube composite as a lithium-ion battery anode10.1021/acsanm.4c00396 ↗
89. Nanomanipulation and nanoassembly of carbon nanotubes inside electron microscopes10.3182/20080706-5-KR-1001.02327 ↗
90. Investigating the effects of ionic liquid and multi-walled carbon nanotubes oxide for oxidized hydrogen-substituted graphyne and graphene oxide for improving the adsorption and electrochemistry behaviors10.1007/s10853-023-09020-2 ↗
91. Silicon-carbon composites for lithium-ion batteries: a comparative study of different carbon deposition approaches10.1116/1.5006220 ↗
92. Scalable graphene production: perspectives and challenges of plasma applications10.1039/C5NR06537B ↗
93. Zhu · ACS Appl Mater Interfaces · 2015 · 7 · 1303810.1021/acsami.5b03192 ↗
94. Wu · Nanoscale Res Lett · 2017 · 12 · 110.1186/s11671-016-1773-2 ↗
95. Black phosphorus: the rise of phosphorene in 2D materials applications10.1016/j.nxmate.2024.100217 ↗
96. Synthesis and stabilization of black phosphorus and phosphorene: recent progress and perspectives10.1016/j.isci.2021.103116 ↗
97. Molecular dynamics study on welding a defected graphene by a moving fullerene10.1016/j.apsusc.2016.03.163 ↗
98. Synthesis, modification, and application of black phosphorus, few-layer black phosphorus (FLBP), and phosphorene: a detailed review10.1039/D1MA01101D ↗
99. The synthesis of black phosphorus: from zero- to three-dimensional nanostructures10.1088/2515-7655/abf2da ↗
100. Synthesis of black phosphorus and its applications10.1016/j.mtphys.2024.101396 ↗