Graphitic Carbon–Water Nonbonded Interaction Parameters

Wu, Y.; Aluru, N. R.

doi:10.1021/jp402051t

Cited by 148 publications

(221 citation statements)

References 95 publications

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“…77 Moreover, recent theoretical work has suggested that graphitic surfaces are intrinsically hydrophilic. 66,67,179 In the current work, spectroscopic ellipsometry results on fresh G/Cu further support this conclusion.…”

Section: Gomez-herrero Et Al Reported Aromatic Hydrocarbon Contaminasupporting

confidence: 80%

Understanding the intrinsic water wettability of graphite

Kozbial¹,

Li²,

Sun³

et al. 2014

Carbon

189

244

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Section: Gomez-herrero Et Al Reported Aromatic Hydrocarbon Contaminasupporting

confidence: 80%

Understanding the intrinsic water wettability of graphite

Kozbial¹,

Li²,

Sun³

et al. 2014

Carbon

189

244

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“…The van der Waals interaction parameters between carbon and water were taken from Wu and Aluru. 28 Simulations were performed using the GROMACS 4.6 software package. 33 Details of the simulation can be found in Reference 28. are most likely due to differences in HOPG sample characteristics (e.g., orientation, purity, cleavability, grain size etc.)…”

Section: Methods A3-cleaving In Uhp Argon Followed By Wca Measurement mentioning

confidence: 99%

“…The intrinsic value of WCA is a critical parameter that can be used to validate the simulated interaction of water molecules with the graphene surface for different applications, including separation and sensing. 12,28 The main objectives of this work were to measure the intrinsic wettability of the clean The following methods were used to measure the intrinsic WCA of HOPG by mechanical cleavage; to measure WCA in a contaminant-free environment; and to clean the HOPG surface by using different thermal annealing, ion bombardment, and chemical treatment methods ( Figure 1). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ...…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic Investigation of the Wettability of Multilayer Graphene Using Highly Ordered Pyrolytic Graphite as a Model Material

Ashraf

Wang

et al. 2014

Langmuir

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We report the intrinsic water contact angle (WCA) of multilayer graphene, explore different methods of cleaning multilayer graphene, and evaluate the efficiency of those methods on the basis of spectroscopic analysis. Highly ordered pyrolytic graphite (HOPG) was used as a model material system to study the wettability of the multilayer graphene surface by WCA measurements. A WCA value of 45° ± 3° was measured for a clean HOPG surface, which can serve as the intrinsic WCA for multilayer graphene. A 1 min plasma treatment (100 W) decreased the WCA to 6°, owing to the creation of surface defects and functionalization by oxygen-containing groups. Molecular dynamics simulations of water droplets on the HOPG surface with or without the oxygen-containing defect sites confirmed the experimental results. Heat treatment at near atmospheric pressure and wet chemical cleaning methods using hydrofluoric acid and chloroform did not change the WCA significantly. Low-pressure, high-temperature annealing under argon and hydrogen reduced the WCA to 54°, close to the intrinsic WCA of HOPG. Raman spectroscopy and atomic force microscopy did not show any significant change for the HOPG surface after this treatment, confirming low-pressure, high-temperature annealing as an effective technique to clean multilayer graphene without damaging the surface. Time-of-flight secondary ion mass spectrometry indicated the existence of hydrocarbon species on the surface of the HOPG sample that was exposed to air for <5 min and the absence of these impurities in the bulk. X-ray photoelectron spectroscopy analyses of the sample surfaces after the different cleaning techniques were performed to correlate the WCA to the surface chemistry. X-ray photoelectron spectroscopy results revealed that the WCA value changed drastically, depending on the amounts of oxygen-containing and hydrocarbon-containing groups on the surface.

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“…This has involved a very broad range of approaches, such as periodic quantum Monte Carlo, random phase approximation calculations, coupled cluster, and symmetry adapted perturbation theory on acene clusters. Wu, Aluru and co--workers tabulated many of the results (157), and although a consensus has yet to be reached, these high--level calculations yield values in the 70--120 meV range (~ 2--4 kcal/mol). In desalination studies, it is necessary to also describe ion--water and ion--ion interactions.…”

Section: Frontiers Of Simulation Studiesmentioning

confidence: 99%

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

Striolo

Michaelides

Joly

2016

Annu. Rev. Chem. Biomol. Eng.

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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, and many, perhaps most of the water molecules at contact with a carbon--based surface. In this brief review we discuss some recent advances obtained by 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. 2 Introduction: the importance of reverse osmosis in water desalinationThe scientific community is facing the challenge of providing technological solutions for the water--energy nexus while preserving the environment. Carbon--based devices have been developed both for desalinating water and for storing energy. Such devices are characterized by vast carbon--water interfaces, due to the ubiquity of nano--pores. It is indeed possible that many, perhaps most water molecules within such devices come in contact with the carbon surface. Hence, a detailed understanding of water--carbon interfaces is necessary to ensure progress. Here, we review some recent advances obtained by atomistic simulations and experiments on this field. Traditional water desalination approaches such as multi--flash distillations are widely used, but require large amounts of energy. As such, they are not sustainable in the long run. Reverse osmosis (RO) has become the technology of choice for most new installations. Two innovations are considered to be responsible for the wide application of RO. The first was the introduction of thin film composite membranes; the other was the implementation of energy recovery devices that re--use part of the energy present in pressurized brine (i.e., pressure exchangers and efficient pumps) (1, 2). Although RO is mature and reliable, it remains energy intensive (3--5). At its core are membranes permeable to water and impermeable to salt. The state--of--the art membranes, based on polyamide thin film composites, degrade in the presence of chlorine (which makes disinfection difficult) and are prone to fouling (6). Many believe that 'in order for desalination to live up to the water challenges of the 21 st century a step--change is needed in RO membrane technology' (7). Although high mechanical strength as well as resistance to degradation and fouling are prerequisites to practical appli...

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Graphitic Carbon–Water Nonbonded Interaction Parameters

Cited by 148 publications

References 95 publications

Understanding the intrinsic water wettability of graphite

Understanding the intrinsic water wettability of graphite

Spectroscopic Investigation of the Wettability of Multilayer Graphene Using Highly Ordered Pyrolytic Graphite as a Model Material

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

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