Molecular Dynamics Assessment of Doxorubicin Adsorption on Surface-Modified Boron Nitride Nanotubes (BNNTs)

2021 ◽  
Author(s):  
Parham Khoshbakht Marvi ◽  
Sepideh Amjad-Iranagh ◽  
Rouein Halladj
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Surface Modified

Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics

2021 ◽  
Vol 21 (11) ◽  
pp. 5499-5509
Author(s):  
Rosely Maria dos Santos Cavaleiro ◽  
Tiago da Silva Arouche ◽  
Phelipe Seiichi Martins Tanoue ◽  
Tais Souza Sá Pereira ◽  
Raul Nunes de Carvalho Junior ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Electric Field ◽  
Field Potential ◽  
Boron Nitride Nanotubes ◽  
Attractive Potential ◽  
Water Molecules ◽  
Computer Simulation Study ◽  
Simulation Time

Hormones are a dangerous group of molecules that can cause harm to humans. This study based on classical molecular dynamics proposes the nanofiltration of wastewater contaminated by hormones from a computer simulation study, in which the water and the hormone were filtered in two single-walled nanotube compositions. The calculations were carried out by changing the intensities of the electric field that acted as a force exerting pressure on the filtration along the nanotube, in the simulation time of 100 ps. The hormones studied were estrone, estradiol, estriol, progesterone, ethinylestradiol, diethylbestrol, and levonorgestrel in carbon nanotubes (CNTs) and boron nitride (BNNTs). The most efficient nanofiltrations were for fields with low intensities in the order of 10-8 au and 10-7 au. The studied nanotubes can be used in membranes for nanofiltration in water treatment plants due to the evanescent field potential caused by the action of the electric field inside. Our data showed that the action of EF in conjunction with the van der Walls forces of the nanotubes is sufficient to generate the attractive potential. Evaluating the transport of water molecules in CNTs and BNNTs, under the influence of the electric field, a sequence of simulations with the same boundary conditions was carried out, seeking to know the percentage of water molecules filtered in the nanotubes.

Experimental and molecular dynamics study of boron nitride nanotube-reinforced polymethyl methacrylate composites

2019 ◽  
Vol 54 (1) ◽  
pp. 3-11 ◽  
Author(s):  
Sumit Sharma ◽  
Prince Setia ◽  
Rakesh Chandra ◽  
Nitin Thakur
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Storage Modulus ◽  
Polymethyl Methacrylate ◽  
Loss Factor ◽  
Boron Nitride Nanotubes ◽  
Weight Percentage ◽  
Dynamics Simulations

Heat dissipation is very essential for the efficient working of electronic devices. There is a widespread demand for high thermal conductivity materials. Boron nitride nanotubes have high thermal conductivity but due to their poor interfacial adhesion with polymers, their use as heat dissipating material is restricted. In this study, a silane-coupling agent has been used to modify the boron nitride nanotubes. These tubes were then inserted in polymethyl methacrylate matrix. Various properties such as thermal conductivity, storage modulus, and loss factor have been predicted. Molecular dynamics simulations have also been used for accurate prediction of the properties of boron nitride nanotubes/polymethyl methacrylate composites. The boron nitride nanotubes weight percentage was varied from 0% to 70% for studying the effect on thermal conductivity, storage modulus, and loss factor. The experimentally obtained thermal conductivity increased rapidly from 0.6 W/mK at 40 wt.% of boron nitride nanotubes to about 3.8 W/mK at 80 wt.% of boron nitride nanotubes in polymethyl methacrylate matrix (an increase of nearly 533%). A similar trend was obtained using molecular dynamics simulations. The storage modulus increased from 2 GPa (for pure polymethyl methacrylate) to about 5 GPa (for 70 wt.% boron nitride nanotubes). The glass transition temperature of boron nitride nanotubes/polymethyl methacrylate composites shifted to higher temperatures with an increase in boron nitride nanotubes weight percentage.

Piezoelectric and elastic properties of multiwall boron-nitride nanotubes and their fibers: A molecular dynamics study

2017 ◽  
Vol 135 ◽  
pp. 29-42 ◽  
Author(s):  
Vesselin Yamakov ◽  
Cheol Park ◽  
Jin Ho Kang ◽  
Xiaoming Chen ◽  
Changhong Ke ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Elastic Properties ◽  
Boron Nitride Nanotubes

Molecular dynamics simulation of C60 encapsulated in boron nitride nanotubes

2004 ◽  
Vol 241 (8) ◽  
pp. 1783-1788 ◽  
Author(s):  
Won Ha Moon ◽  
Myung Sik Son ◽  
Jun Ha Lee ◽  
Ho Jung Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation
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