scholarly journals Release of an Encapsulated Peptide from Carbon Nanotubes Driven by Electric Fields: A Molecular Dynamics Study

ACS Omega ◽  
2021 ◽  
Author(s):  
Qu Chen ◽  
Lijun Liang ◽  
Zhisen Zhang ◽  
Qi Wang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Electric Fields

Sensors Using the Molecular Dynamics of Explosives in Carbon Nanotubes Under External Uniform Electric Fields

2019 ◽  
Vol 19 (9) ◽  
pp. 5687-5691 ◽  
Author(s):  
Jorddy N Cruz ◽  
Edimilson S Moraes ◽  
Rafael P Pantoja ◽  
Tais S. S Pereira ◽  
Gunar V. S Mota ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Electric Fields

scholarly journals Electric fields can control the transport of water in carbon nanotubes

2016 ◽  
Vol 374 (2060) ◽  
pp. 20150025 ◽  
Author(s):  
Konstantinos Ritos ◽  
Matthew K. Borg ◽  
Nigel J. Mottram ◽  
Jason M. Reese
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Carbon Nanotube ◽  
Electric Field ◽  
Electric Fields ◽  
Flow Rate ◽  
Water Flow Rate ◽  
Molecular Ordering ◽  
Technological Interest

The properties of water confined inside nanotubes are of considerable scientific and technological interest. We use molecular dynamics to investigate the structure and average orientation of water flowing within a carbon nanotube. We find that water exhibits biaxial paranematic liquid crystal ordering both within the nanotube and close to its ends. This preferred molecular ordering is enhanced when an axial electric field is applied, affecting the water flow rate through the nanotube. A spatially patterned electric field can minimize nanotube entrance effects and significantly increase the flow rate.

Structures of Water Molecules in Carbon Nanotubes Induced with Electric Fields and its Application for Water-Methanol Separation

2016 ◽  
Vol 842 ◽  
pp. 453-456 ◽  
Author(s):  
Winarto ◽  
Daisuke Takaiwa ◽  
Eiji Yamamoto ◽  
Kenji Yasuoka
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Electric Field ◽  
Electric Fields ◽  
Electrostatic Interaction ◽  
Water Molecules ◽  
Ordered Structures ◽  
Separation Effect ◽  
Wide Range ◽  
Dynamics Simulations

Water confined in carbon nanotubes (CNTs) under the influence of an electric field has interesting properties that are potential for nanofluidic-based applications. With molecular dynamics simulations, this work shows that the electric field induces formation of ordered structures of water molecules in the CNTs. Formation of the ordered structures strengthens the electrostatic interaction between the water molecules. As a result, water strongly prefers to fill CNTs over methanol and it produces a separation effect. Interestingly, the separation effect with the electric field does not decrease for a wide range of CNT diameter.

scholarly journals Fast water channeling across carbon nanotubes in far infrared terahertz electric fields

Nanoscale ◽  
2016 ◽  
Vol 8 (4) ◽  
pp. 1886-1891 ◽  
Author(s):  
Qi-Lin Zhang ◽  
Rong-Yao Yang ◽  
Wei-Zhou Jiang ◽  
Zi-Qian Huang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Far Infrared ◽  
Single Walled Carbon Nanotubes ◽  
Frequency Range ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

Using molecular dynamics simulations, we demonstrate that the water channeling across single-walled carbon nanotubes can greatly be affected by the terahertz electric field through the resonant mechanisms induced by various vortical modes in a broad frequency range.

scholarly journals Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1586
Author(s):  
Leonor Contreras ◽  
Ignacio Villarroel ◽  
Camila Torres ◽  
Roberto Rozas
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Drug Delivery Systems ◽  
Nitrogen Doping ◽  
Drug Carriers ◽  
Acidic Ph ◽  
Free Energies ◽  
Interaction Forces ◽  
Chiral Nanotubes ◽  
Binding Free Energies

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.

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