Journal ArticleDOI
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures
Sasan Fooladpanjeh,Farrokh Yousefi,Fatemeh Molaei,Maryam Zarghami Dehaghani,S. Mohammad Sajadi,S. Mohammad Sajadi,Otman Abida,Sajjad Habibzadeh,Amin Hamed Mashhadzadeh,Mohammad Reza Saeb +9 more
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TLDR
In this article, a series of polycrystalline Boron carbide nanosheets (PCBC3NSs) were evaluated for thermal conductivity varying the number of grains (3, 5, and 10), and the effect of grain rotation was also modeled in terms of Kapitza thermal resistance per grain.Abstract:
Boron carbide nanosheets (BC3NSs) are semiconductors possessing non-zero bandgap. Nevertheless, there is no estimation of their thermal conductivity for practical circumstances, mainly because of difficulties in simulation of random polycrystalline structures. In the real physics world, BC3NS with perfect monocrystalline is rare, for the nature produces structures with disordered grain regions. Therefore, it is of crucial importance to capture a more realistic picture of thermal conductivity of these nanosheets. Polycrystalline BC3NS (PCBC3NSs are herein simulated by Molecular Dynamics simulation to take their thermal conductivity fingerprint applying ΔT of 40 K. A series of PCBC3NSs were evaluated for thermal conductivity varying the number of grains (3, 5, and 10). The effect of grain rotation was also modeled in terms of Kapitza thermal resistance per grain, varying the rotation angle ( θ /2 = 14.5, 16, 19, and 25°). Overall, a non-linear temperature variation was observed for PCBC3NS, particularly by increasing grain number, possibly because of more phonon scattering (shorter phonon relaxation time) arising from more structural defects. By contrast, the heat current passing across the slab decreased. The thermal conductivity of nanosheet dwindled from 149 W m−1 K−1 for monocrystalline BC3NS to the values of 129.67, 121.32, 115.04, and 102.78 W m−1 K−1 for PCBC3NSs having 2, 3, 5, and 10 grains, respectively. The increase of the grains rotation angle (randomness) from 14.5° to 16°, 19° and 25° led to a rise in Kapitza thermal resistance from 2⨯10−10 m2 K·W−1 to the values of 2.3⨯ 10−10, 2.9⨯10−10, and 4.7⨯ 10−10 m2 K·W−1, respectively. Thus, natural 2D structure would facilitate phonon scattering rate at the grain boundaries, which limits heat transfer across polycrystalline nanosheets.read more
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Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
Maryam Zarghami Dehaghani,Farrokh Yousefi,S. Mohammad Sajadi,S. Mohammad Sajadi,Muhammad Tajammal Munir,Otman Abida,Sajjad Habibzadeh,Amin Hamed Mashhadzadeh,Navid Rabiee,Ebrahim Mostafavi,Mohammad Reza Saeb +10 more
TL;DR: In this article, the authors analyzed the encapsulation process of a 5-FU anti-cancer chemotherapy drug into carbon nanotubes (CNTs) and boron nitride (BNNT) and found that the van der Waals (vdW) interaction energy between the drug and the BNNT was higher than the CNT.
Journal ArticleDOI
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study
Maryam Zarghami Dehaghani,Fatemeh Molaei,Farrokh Yousefi,S. Mohammad Sajadi,S. Mohammad Sajadi,Amin Esmaeili,Ahmad Mohaddespour,Omid Farzadian,Sajjad Habibzadeh,Amin Hamed Mashhadzadeh,Christos Spitas,Mohammad Reza Saeb +11 more
TL;DR: In this article, the effect of grain boundaries of heptagon-pentagon defect pairs on thermal properties of BC3GrHs with various defects were evaluated using molecular dynamic simulations.
Journal ArticleDOI
A theoretical insight into phonon heat transport in graphene/biphenylene superlattice nanoribbons: a molecular dynamic study
Omid Farzadian,Maryam Zarghami Dehaghani,K.V. Kostas,Amin Hamed Mashhadzadeh,Christos Spitas +4 more
TL;DR: In this article , the effect of the superlattice period (lp ) on thermal conductivities of the employed graphene/biphenylene super-latice nanoribbons, using molecular dynamics simulations, was investigated.
Journal ArticleDOI
Thermal rectification in nozzle-like graphene/boron nitride nanoribbons: A molecular dynamics simulation
TL;DR: In this paper , a series of nozzle-like G/BN and BN/G nanoribbons with variable throat width, L (5-50 Å) and convergence angle, ϴ (20-90°) under average T = 300 K and ΔT = 40 K (temperature differences between the thermal baths) situation were simulated to provide a complete image of thermal rectification for such nozzlelike nanostructures to be intended as thermal nano-diodes.
Journal ArticleDOI
Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
TL;DR: In this article , the van der Waals (vdW) interaction energy of CNT-peptide and hydroxylated CNTs (HCNTs) was investigated and the peptide remained encapsulated throughout the vdW interaction in both systems.
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