Molecular dynamics simulation of the water transportation through a carbon nanotube. The effect of electric field

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• 作者：Maryam Ghadamgahi ; Davood Ajloo
• 关键词：molecular dynamics simulation ; carbon nanotube ; orthogonal and axial electric field ; flow of water ; free energy
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2015
• 出版时间：November 2015
• 年：2015
• 卷：89
• 期：11
• 页码：2120-2125
• 全文大小：701 KB
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• 作者单位：Maryam Ghadamgahi (1)
  Davood Ajloo (1) (2)
  
  1. School of Chemistry, Damghan University, Damghan, Iran
  2. Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1531-863X

文摘

In this study, we have investigated how to control the net flux of water molecules transported through a CNT using an orthogonal and axial electric field. The flow of water molecules through CNT decrease as the orthogonal electric field strength (E) increased from 1 to 3 V nm-. When E increases over 3 V nm-, the flow of water molecules through the CNT was turned off and zero water flow was observed. Both the number of water molecules in tube and free energy values was influenced by water flow. A reverse behavior was observed in the case of axial electric field by constantly maintaining electric field direction in the direction of the water flow. Increase of water flow with E of axial electric field was revealed and it can be concluded that water permeation through CNT is much sensitive to the axial electric field strength than the orthogonal electric field. Keywords molecular dynamics simulation carbon nanotube orthogonal and axial electric field flow of water free energy