Nanoscopic insights of saline water in carbon nanotube appended filters using molecular dynamics simulations

Literature Information

Publication Date 2019-03-26
DOI 10.1039/C9CP00648F
Impact Factor 3.676
Authors

K. T. Shenoy, S. Mohan


View Original

Abstract

Nanotube appended membranes are shown to be very promising due to their ultrafast water transport and very high salt rejection ability. Using classical molecular dynamics, the present study reports the nanoscopic assessment of various molecular events for nanotube-based desalination, which might be useful for nanoscale devices during process operation at the macroscopic scale. The characteristics of water and ion flow are discussed with varied strength of pressure gradient and salt concentration for different scales of confinement. The results revealed that the membranes comprising nanotubes of 1.0–1.1 nm diameter can be optimized for efficient water desalination with more than >95% salt rejection. Furthermore, the anomalies in water flux through nanotubes are linked with the hydration characteristics of ions inside CNTs. The results show the maximum hydration of confined ions inside the nanotubes, which indicated the minimum permeability of water due to freezing effects. Furthermore, the MD results revealed that akin to bulk phases, the mass transport through nanotubes can be linked with the component diffusivity in the medium. It has been demonstrated that not only the diffusivities of water and ions, but even the gradient of water to ion diffusivity might be utilized to predict and explore the experimental observations, which might be helpful in optimizing the operational regime in nanotube-based filtrations. Moreover, the thermodynamic characteristics of the flow are discussed in terms of the entropy of water and ions using the robust two-phase thermodynamic (2PT) method. The results reflect that the entropy of water is linked to the distortion of the hydrogen bond network inside the nanotube confinement, at the nanotube–water interface and at the bulk solution, whereas the entropy of ions seems to be majorly dominated by their oscillation. Also, the interconnection of hydration structure, mass flux and the diffusivity of water and ions along with their thermodynamic origin are discussed.

Related Literature

Excavations in molecular crystals

Erwan Le Fur, Eric Demers, Thierry Maris, James D. Wuest

2003-11-06 Communication

DOI: 10.1039/B308355A

Stabilization of D5h and C2v valence tautomers of the croconate dianion

Chi-Keung Lam, Mei-Fun Cheng, Chi-Lun Li, Jie-Peng Zhang, Xiao-Ming Chen, Wai-Kee Li, Thomas C. W. Mak

2003-12-18 Communication

DOI: 10.1039/B312545A

Ns strategies: a highly versatile synthetic method for amines

Toshiyuki Kan, Tohru Fukuyama

2003-11-25 Feature Article

DOI: 10.1039/B311203A

Recycling of the homogeneous Co-Jacobsen catalyst through solvent-resistent nanofiltration (SRNF)

H. Weyten, A. Buekenhoudt, L. E. M. Gevers, I. F. J. Vankelecom, P. A. Jacobs

2004-02-16 Communication

DOI: 10.1039/B312580G

Heterogeneous colorimetric sensor for mercuric salts

Emilio Palomares, Ramón Vilar, James R. Durrant

2004-01-19 Communication

DOI: 10.1039/B314138A

Living cationic ring-opening polymerization by water-stable initiator: synthesis of a well-defined optically active polythiourethane

Atsushi Nagai, Bungo Ochiai, Takeshi Endo

2003-11-07 Communication

DOI: 10.1039/B310735C

Structure and magnetism of a new pyrazolate bridged iron(II) spin crossover complex displaying a single HS–HS to LS–LS transition

Ben A. Leita, Boujemaa Moubaraki, Keith S. Murray, Jonathan P. Smith, John D. Cashion

2003-11-20 Communication

DOI: 10.1039/B311818E

Free energy of adsorption of water and calcium on the {10 4} calcite surface

Sebastien Kerisit, Stephen C. Parker

2003-12-02 Communication

DOI: 10.1039/B311928A

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.