title: The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus.
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.
authors.affiliation: Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom; email: a.striolo@ucl.ac.uk.
authors.forename: Alberto
authors.initials: A
authors.lastname: Striolo
authors.affiliation: Thomas Young Centre, London Centre for Nanotechnology, and Department of Physics and Astronomy, University College London, London WC1H 0AH, United Kingdom; email: angelos.michaelides@ucl.ac.uk.
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, France; email: laurent.joly@univ-lyon1.fr.
authors.forename: Laurent
authors.initials: L
authors.lastname: Joly
mesh_terms: D000465:Algorithms; D002244:Carbon / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry; D008567:Membranes, Artificial; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry; D009995:Osmosis; D054712:Salinity; D014867:Water / Q000737:chemistry*; D018508:Water Purification
chemical_list: D008567:Membranes, Artificial; D037742:Nanotubes, Carbon; D014867:Water; D002244:Carbon; D006108:Graphite
keywords: ab initio; capacitive deionization; carbon nanomaterials; force fields; reverse osmosis; water desalination