Ultra-high permeable phenine nanotube membranes for water desalination

Naskar, Supriyo; Sahoo, Anindita; Moid, Mohd; Maiti, Prabal K.

doi:10.1039/d1cp04557a

Cited by 3 publications

(3 citation statements)

References 67 publications

(123 reference statements)

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“…As some new nanotubes have been discovered, their desalting properties have also been studied. Naskar et al 35 used both EMD and NEMD simulations investigated the desalination performance of phenine nanotube (PNT) and found that it completely rejects salts, and permeates water at a rate which is an order of magnitude higher than that of all the membranes used for water filtration. MD simulations were conducted by Li et al 222 show that carbon nanocones (CNCs) can be used to water desalination, and the salt rejection and water flow of CNCs depends on the cone size, angle, and flow direction.…”

Section: Simulations For the Applications Of Nanofluidicsmentioning

confidence: 99%

“…Such new flow phenomena of fluid occur within the nano-confinement channel bring out novel applications of nanofluidics and promote industrial innovation in many fields, include desalination, [32][33][34][35][36][37][38] energy harvesting, [39][40][41][42][43][44][45][46][47][48] nanofluidic iontronics, [49][50][51][52][53][54][55] gas separation, [56][57][58][59][60] heat exchanger, [61][62][63][64][65][66] biological analyses, 3,4,[67][68][69] and so on, as shown in Figure 1. The size of nanochannels is often a key factor affecting their applications.…”

Section: Introductionmentioning

confidence: 99%

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Multiscale simulations of nanofluidics: Recent progress and perspective

Xie

2023

WIREs Comput Mol Sci

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Nanofluidics research has achieved a significant growth over the past few years. New phenomena of nanoscaled fluid flows are being reported continuously, such as altered liquid properties, fast flows, and ion rectification, which attract tremendous research interests in many fields, such as membrane science, biological nanochips, and energy conventions. Multiscale simulations, covering quantum mechanics, molecular mechanics, coarse‐grained particle dynamics (mesoscale), and continuum mechanics, have shown their great advantages in studying the new frontier of nanofluidics in academia and industry, which is in range of 1–1000 nm scale. These simulations provide the opportunity to visualize the nanofluidics applications existed in the minds of scientists and then guide experimental design to realize the potential of nanofluidics applications in industrial. In this article, we attempt to give a comprehensive review of nanofluidics from the aspect of multiscale simulations. The methodology and role of various simulation methods used in the investigation of nanofluidics are presented. The properties and characteristics of nanofluidics are summarized. The applications of nanofluidics in recent years are emphasized. And then the development of simulation methods and the application of nanofluidics are also prospected.This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Software > Simulation Methods

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Section: Simulations For the Applications Of Nanofluidicsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Multiscale simulations of nanofluidics: Recent progress and perspective

Xie

2023

WIREs Comput Mol Sci

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“…Since their discovery, the phenine nanotubes have drawn the attention of material scientists and have been explored for a wide range of potential applications including photophysical, sensing, ionic transistors, molecular sieving, blue energy harvesting and luminescence [6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of substitutionally doped symmetrical finite phenine nanotubes

Sharma

Mudahar

2023

Phys. Scr.

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Ab initio density functional theory calculations were performed to investigate the substitutional doping of boron and nitrogen in symmetrical phenine nanotubes. It was found that the doped structures are energetically favorable and can be grown experimentally. Furthermore, we investigated how electronic and magnetic properties of these nanotubes change in the presence of electron-rich (nitrogen) and electron-deficient (boron) impurities, and found that doping in these tubes resulted in a non-magnetic structure. The doping changes the electronic structure of the tube by reducing the energy gap and the reduction value is sensitive to the nanotube diameter and impurity type. The gap corresponding to the nitrogen doped tubes is in the range of 2.38eV-2.64eV, whereas for boron doped tubes, the value lies in 1.91eV to 2.11eV, respectively. Moreover, the nitrogen doped phenine nanotubes tend to be n-type semi-conductor. The doped phenine nanotube molecules with a high stability and tunable electronic properties may offer several interesting applications in nano-electronics.

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Understanding the Stability of Finite Double Walled Phenine and its Hybrid Structuresusing Dft Investigation

Sharma,

Kaur,

Sharma

et al. 2023

Preprint

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Ultra-high permeable phenine nanotube membranes for water desalination

Abstract: Nanopore desalination technology hinges on high water-permeable membranes which, at the same time, block ions efficiently. In this study, we consider a recently synthesized [Science363, 151–155 (2019)] phenine nanotube...

Cited by 3 publications

References 67 publications

Multiscale simulations of nanofluidics: Recent progress and perspective

Multiscale simulations of nanofluidics: Recent progress and perspective

Theoretical investigation of substitutionally doped symmetrical finite phenine nanotubes

Understanding the Stability of Finite Double Walled Phenine and its Hybrid Structuresusing Dft Investigation

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