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Портал Begell Электронная Бибилиотека e-Книги Журналы Справочники и Сборники статей Коллекции
Nanoscience and Technology: An International Journal
ESCI SJR: 0.228 SNIP: 0.484 CiteScore™: 0.37

ISSN Печать: 2572-4258
ISSN Онлайн: 2572-4266

Nanoscience and Technology: An International Journal

Ранее издавался как Nanomechanics Science and Technology: An International Journal

DOI: 10.1615/NanomechanicsSciTechnolIntJ.v1.i3.40
pages 247-255

A MOLECULAR DYNAMIC SIMULATION OF THE BEHAVIOR OF WATER MOLECULES INSIDE A CARBON NANOTUBE

Amir Reza Ansari Dezfoli
Department of Mechanical Engineering, Shahid Bahonar University of Kerman, P. O. Box 76175-133, Kerman, Iran
Zahra Adabavazeh
Department of Materials Engineering, Isfahan University of Technology, Iran
Sasan Mehrabian
Department of Mechanical Engineering, Shahid Bahonar University of Kerman, Iran

Краткое описание

This study utilizes molecular dynamics simulation to investigate the behavior of water molecules inside carbon nanotubes of various sizes. In this work, water alignment in four types of CNTs — CNT44, CNT55, CNT66, and CNT77 — are studied. The simulations predict the formation of a strongly connected one-dimensional hydrogen-bonded water wire resulting in a net electric dipole moment directed along the nanotube axis where this water wire formation is found to be more pronounced in nanotubes of smaller diameter than in larger nanotubes.


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