Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics

Muscatello, Jordan; Jaeger, Frederike; Matar, Omar; Müller, Erich A.

doi:10.1021/acsami.5b12112

Cited by 123 publications

(85 citation statements)

References 46 publications

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“…One of the most prominent characteristics of 2D laminar membranes is their nano or sub‐nanometer interlayer channels. To adapt into the nanoconfined channels, permeants will undergo a transition from bulk state to nanofluids at the expense of energy . From the view of membrane geometry, this energetic expense is related to channel size and limits the entry of the fluids.…”

Section: Transport‐controlling Effectsmentioning

confidence: 99%

2D Laminar Membranes for Selective Water and Ion Transport

Kang

Xia

Wang

et al. 2019

Adv Funct Materials

258

148

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energy storage and conversion devices, [26][27][28] as outlined in recent reviews (Figure 1, left). [29] Behind these applications lie a fundamental question: how water and ion transport are controlled in the laminar structure to obtain desired selectivity. A comprehensive summary of structure-transport relation is thereby imperative to understand and optimize membrane selective performance, but is so far lacking. In such context, our review aims to fill this gap by discussing: 1) how 2D materials with specific physicochemical features are assembled into laminar membranes; 2) most importantly, how membrane structure, and its response to external impacts, can tune mass transport (herein, water and ions); 3) how these transport mechanisms translate into selectivity in applications, and into future design of high-performance laminar membranes. Unsolved problems and emerging challenges around these topics are then concluded. We note that the knowledge summarized here can also, at least partly, assist the understanding of the selective gas, liquid, and micromolecule transport through laminar membranes, which are gaining considerable attention as well. [30][31][32] Transition Metal Carbides and/or Nitrides (MXene): MXene nanosheets are etched and delaminated from parent bulk MAX to M n+1 X n T x (e.g., Ti 3 C 2 T x ), and have thus several atom sublayers. [39] While M and X are early transition metal

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Section: Transport‐controlling Effectsmentioning

confidence: 99%

2D Laminar Membranes for Selective Water and Ion Transport

Kang

Xia

Wang

et al. 2019

Adv Funct Materials

258

148

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show abstract

“…Farimani and Aluru [204] also presented an evaluation of the diffusion mechanisms described previously (Striolo [198]) and claimed that for diameters d < 1.5 nm the diffusion mechanism is non-Fickian; i.e., it might be either a transition state (for the (7 Carbon compounds were also widely studied as slit pores in the form of parallel sheets of graphite (Hirunsit and Balbuena [206]; Sanghi and Aluru [207]) and graphene (Mozaffari [208]; Muscatello et al [209]). Sendner et al [210] confined water between plates of a 52 diamond-like structure and analysed the perpendicular diffusion coefficient as the surface hydrophobicity was changing.…”

Section: Carbon Compoundsmentioning

confidence: 99%

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Tsimpanogiannis

Moultos

Franco

et al. 2018

Molecular Simulation

165

115

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“…In most molecular simulations or theoretical analyses, the GE layers were treated as ideally smooth and flat, and the distance between the adjacent GE layers was assumed to be constant along the nanochannel length direction72021. However, in practice, the morphology of the nanochannel formed by the GE layers is usually corrugated and affected by various factors.…”

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confidence: 99%

Channel morphology effect on water transport through graphene bilayers

Liu

Law

et al. 2016

Sci Rep

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The application of few-layered graphene-derived functional thin films for molecular filtration and separation has recently attracted intensive interests. In practice, the morphology of the nanochannel formed by the graphene (GE) layers is not ideally flat and can be affected by various factors. This work investigates the effect of channel morphology on the water transport behaviors through the GE bilayers via molecular dynamics simulations. The simulation results show that the water flow velocity and transport resistance highly depend on the curvature of the graphene layers, particularly when they are curved in non-synergic patterns. To understand the channel morphology effect, the distributions of water density, dipole moment orientation and hydrogen bonds inside the channel are investigated, and the potential energy surface with different distances to the basal GE layer is analyzed. It shows that the channel morphology significantly changes the distribution of the water molecules and their orientation and interaction inside the channel. The energy barrier for water molecules transport through the channel also significantly depends on the channel morphology.

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Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics

Cited by 123 publications

References 46 publications

2D Laminar Membranes for Selective Water and Ion Transport

2D Laminar Membranes for Selective Water and Ion Transport

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Channel morphology effect on water transport through graphene bilayers

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