Understanding the effect of chemical modification on water desalination in boron nitride nanotubes via molecular dynamics simulation

Zhang, Li; Jia, Lingjie; Zhang, Jing; Li, Jiachen; Liang, Lijun; Kong, Zhe; Shen, Jia-Wei; Wang, Xinping; Zhang, Wei; Wang, Hongbo

doi:10.1016/j.desal.2019.03.014

Cited by 51 publications

(33 citation statements)

References 44 publications

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“…These defects would likely bind to funcgroups or other nearby atoms to smoothen the electric field the pore ends, but this smoothening needs to be done explicitly in MD. Another reason for strong electric fields at the pore edges could be edge termination with ionic groups, similar to the structure studied by Zhang et al 31 The incongruity of the membrane surface and the nanotube is typically overcome in simulations by using a flat, 2-D layer to construct the surface and model the pore as a hole cut into this surface, aligned with a nanotube. This, in turn is akin to modelling a defective entrance in terms of both structure and the local electric field.…”

Section: End Resistancementioning

confidence: 97%

Untangling the physics of water transport in boron nitride nanotubes

et al. 2021

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Section: End Resistancementioning

confidence: 97%

Untangling the physics of water transport in boron nitride nanotubes

et al. 2021

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“…As reported by Azamat et al, (7,7) BNNT is not as efficient for the filtration of nitrate compared to (4,4), (5,5), and (6,6) BNNTs [ 100 ]. Zhang et al simulated the functionalized forms of BNNTs: BNNT (8,8)-COO − and BNNT (8,8)-NH 3 + [ 106 ]. The water flux of aligned BNNT (8,8)-NH 3 + was as high as 40 L·cm −2 ·day −1 ·MPa −1 , while the salt rejection also reached 100% due to the space-steric effect and electrostatic interaction, even though BNNT (8,8)-COO − exhibited a relatively low performance ( Figure 4 b) [ 106 ].…”

Section: Perspectives On Key Membrane Studiesmentioning

confidence: 99%

“… Water flux and salt rejection performances of BNNT-embedded desalination membranes: ( a ) Membranes with different BNNT diameters (Reproduced from Ref. [ 105 ] with permission from The Royal Society of Chemistry); ( b ) Membranes with functionalized BNNT (8,8)-COO − and BNNT (8,8)-NH 3 + (Reproduced from a previous study [ 106 ] with the permission of Elsevier). …”

Section: Figurementioning

confidence: 99%

Boron Nitride Nanotube (BNNT) Membranes for Energy and Environmental Applications

et al. 2020

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Owing to their extraordinary thermal, mechanical, optical, and electrical properties, boron nitride nanotubes (BNNTs) have been attracting considerable attention in various scientific fields, making it more promising as a nanomaterial compared to other nanotubes. Recent studies reported that BNNTs exhibit better properties than carbon nanotubes, which have been extensively investigated for most environment-energy applications. Irrespective of its chirality, BNNT is a constant wide-bandgap insulator, exhibiting thermal oxidation resistance, piezoelectric properties, high hydrogen adsorption, ultraviolet luminescence, cytocompatibility, and stability. These unique properties of BNNT render it an exceptional material for separation applications, e.g., membranes. Recent studies reported that water filtration, gas separation, sensing, and battery separator membranes can considerably benefit from these properties. That is, flux, rejection, anti-fouling, sensing, structural, thermal, electrical, and optical properties of membranes can be enhanced by the contribution of BNNTs. Thus far, a majority of studies have focused on molecular simulation. Hence, the requirement of an extensive review has emerged. In this perspective article, advanced properties of BNNTs are analyzed, followed by a discussion on the advantages of these properties for membrane science with an overview of the current literature. We hope to provide insights into BNNT materials and accelerate research for environment-energy applications.

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“…Stable dispersions of boron nitride nanotubes (BNNTs) enable the effective translation of unique properties of individual nanotubes into macroscopic assemblies using industrially viable, liquid-phase processing techniques. A broad range of applications have been envisioned for BNNTs, such as thermal management of electronics, − water purification and desalination, − protective coatings, , and nanomedicine, , due to the promising mechanical, electrically insulating, thermal, and physicochemical properties of nanotubes. BNNT-enabled applications require versatile processing approaches, where nanotubes are generally integrated with other nanomaterials and polymer solutions in various solvents to achieve property control and enhancement.…”

Section: Introductionmentioning

confidence: 99%

Interaction of DNA-Complexed Boron Nitride Nanotubes and Cosolvents Impacts Dispersion and Length Characteristics

Kode

Hinkle

2021

Langmuir

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Processing boron nitride nanotubes (BNNTs) for applications ranging from nanomedicine to electronics generally requires dispersions of nanotubes that are stable in various compounds and solvents. We show that alcohol/water cosolvents, particularly isopropyl alcohol (IPA), are essential for the complexation of BNNTs with DNA under mild bath sonication. The resulting DNA-wrapped BNNT complexes are highly stable during purification and solvent exchange from cosolvents to water, providing potential for the versatile liquid-phase processing of BNNTs. Via molecular dynamics simulations, we demonstrate that IPA assists in the solvation of BNNTs due to its pseudosurfactant nature by verifying that water is replaced in the solvation layer as IPA is added. We quantify the solvation free energy of BNNTs in various IPA/water mixtures and observe a nonmonotonic trend, highlighting the importance of utilizing solvent−nanotube interactions in nanomaterial dispersions. Additionally, we show that nanotube lengths can be characterized by rheology measurements via determining the viscosity of dilute dispersions of DNA−BNNTs. This represents the bulk sample property in the liquid state, as compared to conventional imaging techniques that require surface deposition and drying. Our results also demonstrate that BNNT dispersions exhibit the rheological behavior of dilute Brownian rigid rods, which can be further exploited for the controlled processing and property enhancement of BNNT-enabled assemblies such as films and fibers.

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Understanding the effect of chemical modification on water desalination in boron nitride nanotubes via molecular dynamics simulation

Cited by 51 publications

References 44 publications

Untangling the physics of water transport in boron nitride nanotubes

Untangling the physics of water transport in boron nitride nanotubes

Boron Nitride Nanotube (BNNT) Membranes for Energy and Environmental Applications

Interaction of DNA-Complexed Boron Nitride Nanotubes and Cosolvents Impacts Dispersion and Length Characteristics

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