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You searched for +publisher:"University of Manchester" +contributor:("RAVEENDRAN NAIR, RAHUL R"). One record found.

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University of Manchester

1. Dix, James. Understanding the Mechanism of Permeation through Graphene-Based Membranes Using Molecular Dynamics Simulations.

Degree: 2017, University of Manchester

The UN predicts that by 2050 there will water shortages throughout the globe. Current sources for safe, clean drinking water are being over mined and exhausted. Seawater provides an alternative water source, but a high salt content makes it unsuitable for the majority of applications. However, reverse osmosis lowers the salt content producing water that is safe for human consumption. Reverse osmosis uses a semi-permeable membrane to prevent the transport of salt but allows for the transport of water. Currently these membranes are susceptible to fouling and contamination, which reduces their efficiency. Graphene-oxide membranes offer a new material for reserves osmosis membranes. Sheets of graphene-oxide are stacked in a layered structure. The separation between the sheets can be controlled using physical confinement, resulting in limited ion permeation of abundant cations in seawater, like Na+ and K+. This is believed to be due to the separation of 0.76 nm between the graphene sheets, forcing the ions to lose its surrounding water molecules, making it unfavourable for the ion to travel through the membrane. Molecular dynamics simulations can give an atomic level insight into the molecular processes within GO membranes. Recent simulations have shown that charged species are attracted to graphene surfaces due to polarisation of the pi-electron system. This work has managed to incorporate these ion-pi interactions into molecular dynamics simulations. Including ion-pi interactions caused some ions, like Na+ and K+, to prefer to lose water molecules and reside at a graphene surface. This work observed the same phenomena when ions were confined to graphene channel ranging from 1.3 nm – 0.7 nm. This observation could have a large impact on whether dehydration is limiting the permeation of these two ions, or if there are additional processes that limit their molecular transport. Advisors/Committee Members: RAVEENDRAN NAIR, RAHUL R, Carbone, Paola, Raveendran Nair, Rahul.

Subjects/Keywords: Graphene; desalination; ion permeation; ion transport; cation-pi; molecular dynamics; ion water structure; ion confinement; water confinement; molecular modelling

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Dix, J. (2017). Understanding the Mechanism of Permeation through Graphene-Based Membranes Using Molecular Dynamics Simulations. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:311953

Chicago Manual of Style (16th Edition):

Dix, James. “Understanding the Mechanism of Permeation through Graphene-Based Membranes Using Molecular Dynamics Simulations.” 2017. Doctoral Dissertation, University of Manchester. Accessed June 19, 2019. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:311953.

MLA Handbook (7th Edition):

Dix, James. “Understanding the Mechanism of Permeation through Graphene-Based Membranes Using Molecular Dynamics Simulations.” 2017. Web. 19 Jun 2019.

Vancouver:

Dix J. Understanding the Mechanism of Permeation through Graphene-Based Membranes Using Molecular Dynamics Simulations. [Internet] [Doctoral dissertation]. University of Manchester; 2017. [cited 2019 Jun 19]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:311953.

Council of Science Editors:

Dix J. Understanding the Mechanism of Permeation through Graphene-Based Membranes Using Molecular Dynamics Simulations. [Doctoral Dissertation]. University of Manchester; 2017. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:311953

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