2016
DOI: 10.1146/annurev-chembioeng-080615-034455
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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 are key priorities of the scientific community. Many recent studies have focused on carbon--based devices in the hope of addressing these grand challenges, 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 nano--pores, large surface--to--volume ratio,… Show more

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Cited by 77 publications
(77 citation statements)
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“…Classical molecular dynamics simulations [50] and density functional calculations (see Ref. [51] for a contemporary review) underestimate these effects by several orders of magnitude. The repulsion presented in this Letter, which is missing from classical force fields and density functional approximations, would introduce an intermolecular repulsion, which may rationalize a higher flow rate with increasing confinement.…”
Section: Prl 118 210402 (2017) P H Y S I C a L R E V I E W L E T T Ementioning
confidence: 99%
“…Classical molecular dynamics simulations [50] and density functional calculations (see Ref. [51] for a contemporary review) underestimate these effects by several orders of magnitude. The repulsion presented in this Letter, which is missing from classical force fields and density functional approximations, would introduce an intermolecular repulsion, which may rationalize a higher flow rate with increasing confinement.…”
Section: Prl 118 210402 (2017) P H Y S I C a L R E V I E W L E T T Ementioning
confidence: 99%
“…Molecular simulation provided insights into the structure and dynamics of water and aqueous electrolytes in carbon nanotubes and nanopores [46][47][48]. Striolo and co-workers also simulated such electrolytes confined between charged carbon walls as model electrochemical cells for desalination [49,50] and reviewed the modeling challenges and opportunities of carbon-water interfaces for the water-energy nexus [51]. Michaelides also emphasized the challenges associated with the description of the interactions between water and carbon surfaces [52], as well as the peculiar properties of water on graphene [53] and metals in general [54].…”
Section: Introductionmentioning
confidence: 99%
“…Refs. 2,19,39,40). Density functional theory (DFT) is also seeing increasing application for such systems (see e.g.…”
Section: Introductionmentioning
confidence: 99%