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The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus

Striolo, A; Michaelides, A; Joly, L; (2016) The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus. Annual Review of Chemical and Biomolecular Engineering , 7 pp. 533-556. 10.1146/annurev-chembioeng-080615-034455. Green open access

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Abstract

Providing clean water and sufficient affordable energy to all without compromising the environment is a key priority in the scientific community. Many recent studies have focused on carbon-based devices in the hope of addressing this grand challenge, justifying and motivating detailed studies of water in contact with carbonaceous materials. Such studies are becoming increasingly important because of the miniaturization of newly proposed devices, with ubiquitous nanopores, large surface-to-volume ratio, and many, perhaps most of the water molecules in contact with a carbon-based surface. In this brief review, we discuss some recent advances obtained via simulations and experiments in the development of carbon-based materials for applications in water desalination. We suggest possible ways forward, with particular emphasis on the synergistic combination of experiments and simulations, with simulations now sometimes offering sufficient accuracy to provide fundamental insights. We also point the interested reader to recent works that complement our short summary on the state of the art of this important and fascinating field.

Type: Article
Title: The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus
Open access status: An open access version is available from UCL Discovery
DOI: 10.1146/annurev-chembioeng-080615-034455
Publisher version: http://doi.org/10.1146/annurev-chembioeng-080615-0...
Language: English
Additional information: Posted with permission from the Annual Review of Chemical and Biomolecular Engineering, Volume 7, Copyright © 2016 by Annual Reviews. All rights reserved. http://www.annualreviews.org.
Keywords: Science & Technology, Physical Sciences, Technology, Chemistry, Applied, Engineering, Chemical, Chemistry, Engineering, water desalination, carbon nanomaterials, reverse osmosis, capacitive deionization, force fields, ab initio, GRAPHENE OXIDE MEMBRANES, MOLECULAR-DYNAMICS SIMULATIONS, HYDRODYNAMIC BOUNDARY-CONDITIONS, NANOTUBE MEMBRANES, REVERSE-OSMOSIS, LIQUID WATER, LARGE-AREA, HYDROPHOBIC INTERACTIONS, SEAWATER DESALINATION, ALLOY CATALYSTS
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1479622
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