Molecular dynamics simulation study of boron-nitride nanotubes as a drug carrier: from encapsulation to releasing

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9344-9351 ◽  
Author(s):  
Sara Roosta ◽  
Sousa Javan Nikkhah ◽  
Mehdi Sabzali ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Simulation Study ◽  
Drug Carrier ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation ◽  
Drug Molecules ◽  
Release Processes

Understanding the encapsulation and release processes of drug molecules using nanocarriers is vital for the development of nanoscale drug delivery.

A coarse grained molecular dynamics simulation study on the structural properties of carbon nanotube–dendrimer composites

Soft Matter ◽  
2018 ◽  
Vol 14 (16) ◽  
pp. 3151-3163 ◽  
Author(s):  
Sajjad Kavyani ◽  
Mitra Dadvar ◽  
Hamid Modarress ◽  
Sepideh Amjad-Iranagh
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Hydrophobic Properties ◽  
Coarse Grained Molecular Dynamics

By coarse grained molecular dynamics, the effect of the size and hydrophilic/hydrophobic properties of the interior/exterior structures of the dendrimers in carbon nanotube–dendrimer composites has been studied, to find a stable composite with the capability to be used in drug delivery.

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

Electric Field Effects on Buckling Analysis of Boron–Nitride Nanotubes Using Surface Elasticity Theory

2020 ◽  
Vol 20 (12) ◽  
pp. 2050137
Author(s):  
Hamid Zeighampour ◽  
Yaghoub Tadi Beni ◽  
Yaser Kiani
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Electric Field ◽  
Critical Load ◽  
Elasticity Theory ◽  
Surface Elasticity ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation ◽  
Applied Theory

In this paper, the axial buckling of boron nitride nanotubes (BNNTs) is investigated by considering the effects of surface and electric field. To achieve this purpose, the surface elasticity theory is exploited and the results are compared with the molecular dynamic simulation in order to validate the accuracy of the applied theory. In the molecular dynamics simulation, the potential between boron and nitride atoms is considered as Tersoff type. The Timoshenko beam theory is adopted to model BNNT. Moreover, two types of zigzag and armchair BNNTs are considered. In this study, the effects of surface, electric field, length, and thickness of BNNT on the critical buckling load are investigated. According to the results, the critical load of zigzag BNNT depends on the electric field. However, the electric field would not affect the critical load of the armchair BNNT. It should be noted that the surface residual tension and surface Lamé’s constants of BNNT have considerable impact on the critical load of BNNT. For lower values of electric field and smaller dimensions of BNNT, the critical load would be more dependent on the surface effect regarding the results. Furthermore, as an efficient non-classical continuum mechanic approach, the surface elasticity theory can fill the potential gap between the classical continuum mechanic and molecular dynamics simulation.

Molecular dynamics simulation of C60 encapsulated in boron nitride nanotubes

2004 ◽  
Vol 241 (8) ◽  
pp. 1777-1777
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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