Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study

2017 ◽  
Vol 121 (14) ◽  
pp. 7867-7880 ◽  
Author(s):  
Anitha Kommu ◽  
Jayant K. Singh
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Slit Pores

Phonon transport in antisite-substituted hexagonal boron nitride nanosheets: A molecular dynamics study

2020 ◽  
Vol 128 (23) ◽  
pp. 234304
Author(s):  
Man Zhou ◽  
Ting Liang ◽  
Bingyang Wu ◽  
Jiaju Liu ◽  
Ping Zhang
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Phonon Transport ◽  
Boron Nitride Nanosheets

Molecular Dynamic Simulation of Thermal Conductivity of Electrically Insulating Thermal Nano-Oil

2012 ◽  
Author(s):  
K. Raji ◽  
C. B. Sobhan ◽  
Jaime Taha-Tijerina ◽  
T. N. Narayanan ◽  
P. M. Ajayan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Harmonic Oscillation ◽  
High Heat ◽  
Thermal Conductivity Enhancement ◽  
Conductivity Enhancement ◽  
High Heat Transfer ◽  
Electrical Transformers

In applications such as coolants in electrical devices, in addition to high heat transfer capabilities, the cooling fluids are required to have low electrical conductivity also. As nanoparticle suspensions (nanofluids) show excellent thermal performance due to enhanced thermal conductivity, it would be advantageous to evolve nanofluid-coolants, which are electrically insulating also, for such applications. A theoretical analysis of one such suspension is performed in the present work, to evaluate the thermal conductivity enhancement due to the presence of nanoparticles in the base fluid. The nanofluid analyzed is a suspension of hexagonal boron nitride (h-BN) in mineral oil, for application as a cooling fluid in electrical transformers. The thermal conductivity of the boron nitride suspension is computed using equilibrium Molecular Dynamics (MD) simulations followed by the application of the Green-Kubo auto correlation function. The Lennard–Jones potentials and simple harmonic oscillation potentials are used as the intermolecular potentials to appropriately describe the various atomic and molecular interactions in the boron nitride suspension. The molecular dynamics simulations are performed using LAMMPS software. The computational results are benchmarked with experimental findings on the thermal conductivity enhancement in the suspension at various temperatures and concentrations of nanoparticles, obtained using a transient measurement technique.

Controlling nanoflake motion using stiffness gradients on hexagonal boron nitride

RSC Advances ◽  
2016 ◽  
Vol 6 (56) ◽  
pp. 51205-51210 ◽  
Author(s):  
Matthew Becton ◽  
Xianqiao Wang
Keyword(s):  
Energy Source ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Hexagonal Boron Nitride ◽  
External Energy ◽  
External Energy Source ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to investigate the possibility of generating motion from stiffness gradients with no external energy source.

Hexagonal boron nitride with nanoslits as a membrane for water desalination: A molecular dynamics investigation

2020 ◽  
Vol 251 ◽  
pp. 117409 ◽  
Author(s):  
Lin Liu ◽  
Yichang Liu ◽  
Yingying Qi ◽  
Meiru Song ◽  
Lizhi Jiang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Water Desalination

scholarly journals Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5607-5616 ◽  
Author(s):  
Song Liu ◽  
Jeffrey Comer ◽  
Adri C. T. van Duin ◽  
Diana M. van Duin ◽  
Bin Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Domain Structure ◽  
Hexagonal Boron Nitride ◽  
Nucleation And Growth ◽  
Functional Material ◽  
Nickel Substrates ◽  
Dynamics Simulations

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material.

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