Issue 11, 2021

Structure, dynamics, and morphology of nanostructured water confined between parallel graphene surfaces and in carbon nanotubes by applying magnetic and electric fields

Abstract

Water molecules experience certain changes in their properties when they feel an external magnetic or electric field. These changes are significant in different applications, such as biological and biotechnological processes, nano-pumping, and water treatment. In this work, we have performed molecular dynamics (MD) simulations to investigate the different thermodynamics, structure, and dynamics of water molecules confined between two parallel surfaces and also confined in carbon nanotubes (CNTs). We have also applied different electric and magnetic fields in different directions to the confined molecules. In the graphene system, no polygonal shape was formed in either low or high electric fields, whereas rhombic and pentagonal shapes were formed in low and high magnetic fields. In the CNT system, applying electric fields in all three dimensions made the pentagonal shape disappear and the confined water molecules formed a ring shape when the electric field was applied in the axial direction. Applying the electric field perpendicular to the graphene surfaces increases the self-diffusion of the confined molecules, whereas applying the electric and magnetic fields along the CNT axis decreases the self-diffusion of the confined water molecules. In the graphene system, applying the electric field perpendicular to the graphene surfaces decreases the average number of hydrogen bonds (〈HB〉) whereas the magnetic field has little effect on the 〈HB〉. In the CNT system, applying Ex also leads to a smaller number of HBs. Also, applying the magnetic field along the x-direction (along the CNT direction) leads to a greater number of HBs than the other fields.

Graphical abstract: Structure, dynamics, and morphology of nanostructured water confined between parallel graphene surfaces and in carbon nanotubes by applying magnetic and electric fields

Supplementary files

Article information

Article type
Paper
Submitted
17 Sep 2020
Accepted
28 Jan 2021
First published
01 Feb 2021

Soft Matter, 2021,17, 3085-3095

Structure, dynamics, and morphology of nanostructured water confined between parallel graphene surfaces and in carbon nanotubes by applying magnetic and electric fields

M. Abbaspour, H. Akbarzadeh, S. Salemi and L. Bahmanipour, Soft Matter, 2021, 17, 3085 DOI: 10.1039/D0SM01677B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements