Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics
Abstract
:1. Introduction
2. Primary Geometry and Density Assumptions
2.1. Structure of Single Molecules
2.2. Unit Cells
3. MD Simulation
3.1. Geometry Optimization of Single Molecular Structures
3.2. Construction and Geometry Optimization of Unit Cells
3.3. Dynamic Analysis of Unit Cells
3.4. Thermomechanical Properties Calculation
4. Results and Discussion
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Simulated Material | Average Computed Linear Coefficient of Thermal Expansion for x-axis aLx (1/K) |
---|---|
Pure PE | 1.431 × 10−4 |
OC SWCNT/PE nanocomposite | 1.257 × 10−4 |
BS SWCNT/PE nanocomposite | 1.056 × 10−4 |
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Giannopoulos, G.I.; Georgantzinos, S.K. Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics. Materials 2021, 14, 2192. https://doi.org/10.3390/ma14092192
Giannopoulos GI, Georgantzinos SK. Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics. Materials. 2021; 14(9):2192. https://doi.org/10.3390/ma14092192
Chicago/Turabian StyleGiannopoulos, Georgios I., and Stylianos K. Georgantzinos. 2021. "Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics" Materials 14, no. 9: 2192. https://doi.org/10.3390/ma14092192