Hydrogen purification performance of a nanoporous hexagonal boron nitride membrane: molecular dynamics and first-principle simulations

2017 ◽  
Vol 19 (19) ◽  
pp. 12032-12044 ◽  
Author(s):  
Masoud Darvish Ganji ◽  
Razieh Dodangeh
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Gas Separation ◽  
Double Layer ◽  
Hexagonal Boron Nitride ◽  
Md Simulations ◽  
Hydrogen Purification ◽  
First Principle ◽  
Separation And Purification

Double-layer models of porous h-BN monolayers, with pores differing in size and chemistry, were employed for efficient gas separation and purification. Performance was evaluated by DFT calculations and MD simulations.

Na ion dynamics in P2-Nax[Ni1/3Ti2/3]O2: a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study

2020 ◽  
Vol 8 (47) ◽  
pp. 25290-25297
Author(s):  
Qian Chen ◽  
Niina H. Jalarvo ◽  
Wei Lai
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
First Principles ◽  
Md Simulations ◽  
First Principle ◽  
Ion Dynamics ◽  
Elastic Neutron ◽  
Elastic Neutron Scattering ◽  
First Principles Molecular Dynamics

The Na dynamics in P2-Nax[Ni1/3Ti2/3]O2 were investigated through a combination of QENS experiments and first-principle MD simulations.

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

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

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.

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