Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process

Abbaspour, Mohsen; Jorabchi, Majid Namayandeh; Akbarzadeh, Hamed; Ahmadi, N.

doi:10.1016/j.desal.2021.114975

Cited by 26 publications

(12 citation statements)

References 67 publications

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“…Nanochannels and sub‐nanochannels are unique in ionic specificity 211,212 and ultrafast water transport, 169,186 which make them ideal candidates for ion separation and water desalination. In both experiments and simulations, the nanochannel‐based membrane is widely investigated for the application of water desalination 32,33,37,38,213–223 . Membrane scientists have been interested in nanochannels, and many highly efficient and specific nanochannels continue to be designed.…”

Section: Simulations For the Applications Of Nanofluidicsmentioning

confidence: 99%

“…In both experiments and simulations, the nanochannel-based membrane is widely investigated for the application of water desalination. 32,33,37,38,[213][214][215][216][217][218][219][220][221][222][223] Membrane scientists have been interested in nanochannels, and many highly efficient and specific nanochannels continue to be designed. It has been a continuous study in which computer simulation provides a range of approaches to membrane characterization with simple equipment and high accuracy.…”

Section: Desalinationmentioning

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: Desalinationmentioning

confidence: 99%

Multiscale simulations of nanofluidics: Recent progress and perspective

Xie

2023

WIREs Comput Mol Sci

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“…This technique has been used in many studies of pressure-driven flow 62–70 including my previous works. 71,72…”

Section: Simulation Detailsmentioning

confidence: 99%

“…This technique has been used in many studies of pressure-driven flow [62][63][64][65][66][67][68][69][70] including my previous works. 71,72 All of the MD simulations were carried out in the NVT ensemble using the Nose ´-Hoover thermostat at 300 K with the modified DL_POLY software. 47 The Ewald summation technique was employed for the electrostatic interactions.…”

Section: Simulation Detailsmentioning

confidence: 99%

Polyoxometalate ionic liquid between graphene oxide surfaces as a new membrane in the desalination process: a molecular dynamics study

Abbaspour

2023

Phys. Chem. Chem. Phys.

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“…In this way, a constant force is exerted on both the CO 2 and CH 4 molecules, according to the following relation: P nobreak0em0.1em⁡ ( Pa false) = italicnF nobreak0em0.1em⁡ ( N ) A nobreak0em0.1em⁡ ( m 2 ) where n is the number of gas molecules, F is the value of induced constant force, P is the applied pressure, and A is the area of the box. This technique has been used in many simulations of pressure-driven flow, , including our previous works. , …”

Section: Simulation Detailsmentioning

confidence: 99%

CO₂/CH₄ Gas Separation by Polyoxometalate Ionic Liquid Confined in Carbon Nanotubes Using Molecular Dynamics Simulation

Khalilzadeh,

Abbaspour,

Zonoz

2023

Ind. Eng. Chem. Res.

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In this study, we have performed molecular dynamics (MD) simulations to investigate the separation of a CO2/CH4 gas mixture using 1-ethyl-3-methylimidazolium tungstophosphate ([Emim]3[PW12O40]) or ([Emim]3[Keggin]) ionic liquid confined into a carbon nanotube (CNT) at several external pressures at 300 K. We have also compared the results with the different ionic liquids (ILs), including imidazolium tetrafluoroborate ([Emim][BF4]), imidazolium hexafluorophosphate ([Emim][PF6]), and imidazolium tetrachloroaluminate ([Emim][AlCl4]). In another model, the membrane was constructed by four similar CNTs (with the confined ILs), which are almost spaced equally from each other (4ILs–4CNTs). Our results indicated the importance of polyoxometalate IL–CNT nanocomposites in the gas separation process. CNTs with [Emim]3[PW12O40] IL exhibit the highest sorption of CO2 owing to the high electric charge of this particular IL. It is also totally observed that AlCl4 – exhibits smaller sorption than the other ILs, especially for the 4ILs–4CNTs system for CO2 sorption. The [Emim]3[PW12O40] IL in the 4ILs–4CNTs configuration exhibits more than 2 times rejection rate than the 4CNTs without IL. The diffusion coefficients of confined gas molecules in the CNT are also smallest for the [Keggin][Emim] IL, which are in agreement with the sorption and rejection results.

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Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process

Cited by 26 publications

References 67 publications

Multiscale simulations of nanofluidics: Recent progress and perspective

Multiscale simulations of nanofluidics: Recent progress and perspective

Polyoxometalate ionic liquid between graphene oxide surfaces as a new membrane in the desalination process: a molecular dynamics study

CO₂/CH₄ Gas Separation by Polyoxometalate Ionic Liquid Confined in Carbon Nanotubes Using Molecular Dynamics Simulation

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Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process

Cited by 26 publications

References 67 publications

Multiscale simulations of nanofluidics: Recent progress and perspective

Multiscale simulations of nanofluidics: Recent progress and perspective

Polyoxometalate ionic liquid between graphene oxide surfaces as a new membrane in the desalination process: a molecular dynamics study

CO2/CH4 Gas Separation by Polyoxometalate Ionic Liquid Confined in Carbon Nanotubes Using Molecular Dynamics Simulation

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Product

Resources

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CO₂/CH₄ Gas Separation by Polyoxometalate Ionic Liquid Confined in Carbon Nanotubes Using Molecular Dynamics Simulation