How does water-nanotube interaction influence water flow through the nanochannel?

The Journal of Chemical Physics
Xiaoyi LiYuliang Zhao

Abstract

Water permeation across various nitrogen-doped double-walled carbon nanotubes (N-DWCNT) has been studied with molecular dynamics simulations to better understand the influence of water-nanopore interaction on the water permeation rate. There exists a threshold interaction energy at around -34.1 kJ/mol. Over the threshold energy, the water flow through N-DWCNT decreases monotonically with the strengthening of the water-nanotube interaction. The effect on the water flow across the channel is found to be negligible when the interaction energy is weaker than the threshold. The water-nanotube interaction energy can be controlled by doping nitrogen atoms into the nanotube walls. Although the van der Waals interaction energy is much stronger than the electrostatic interaction energy, it is less sensitive to the proportion of doped nitrogen atoms. On the other hand, the electrostatic interaction energy weakens after the initial strengthening when the percentage of doped nitrogen atoms increases to ~25%. The doped nitrogen atoms make less influence on the overall electrostatic interaction energy when the proportion is over 25%, due to the repulsions among themselves. Thus, the monotonous strengthening of the van der Waals interaction en...Continue Reading

References

Jan 18, 2003·Science·Shankar GhoshN Kumar
Jun 28, 2003·Biophysical Journal·Fangqiang Zhu, Klaus Schulten
Jul 25, 2003·Proceedings of the National Academy of Sciences of the United States of America·Amrit KalraGerhard Hummer
Oct 16, 2004·The Journal of Chemical Physics·Subramanian VaitheeswaranGerhard Hummer
Mar 25, 2005·Environmental Science & Technology·Guang JiaXinbiao Guo
May 12, 2005·Journal of the American Chemical Society·Rongzheng WanHaiping Fang
Oct 14, 2005·Journal of Computational Chemistry·James C PhillipsKlaus Schulten
Oct 20, 2005·Current Opinion in Chemical Biology·Alberto BiancoMaurizio Prato
Feb 24, 2006·The Journal of Physical Chemistry. B·Lan HuaB J Berne
Feb 25, 2006·The Journal of Chemical Physics·Alberto StrioloKeith E Gubbins
Apr 13, 2006·Nano Letters·Alberto Striolo
Jun 16, 2006·The Journal of Chemical Physics·Sergio A HassanYong-Sok Lee
Oct 18, 2006·The Journal of Chemical Physics·Jeffery B KlaudaRichard W Pastor
Nov 28, 2006·The Journal of Physical Chemistry. B·Francisco Castro-RománDouglas J Tobias
Mar 16, 2007·Proceedings of the National Academy of Sciences of the United States of America·Jingyuan LiRuhong Zhou
May 9, 2007·Proceedings of the National Academy of Sciences of the United States of America·Xing ChenCarolyn R Bertozzi
Sep 18, 2007·Accounts of Chemical Research·Maurizio PratoAlberto Bianco
Dec 21, 2007·Annual Review of Physical Chemistry·Jayendran C RasaiahGerhard Hummer
Jan 15, 2008·Nano Letters·Sony Joseph, N R Aluru
Jun 10, 2008·Proceedings of the National Academy of Sciences of the United States of America·Francesco FornasieroOlgica Bakajin
Jul 26, 2008·Nature Nanotechnology·Xiaojing GongHaiping Fang
Sep 4, 2008·Physical Review Letters·Sony Joseph, N R Aluru
Sep 4, 2008·Proceedings of the National Academy of Sciences of the United States of America·Jürgen KöfingerChristoph Dellago
Nov 5, 2008·Chemical Reviews·Alessio Alexiadis, Stavros Kassinos
Apr 25, 2009·The Journal of Chemical Physics·Jürgen KöfingerChristoph Dellago
Oct 10, 2009·Proceedings of the National Academy of Sciences of the United States of America·Yusong TuHaiping Fang
Apr 6, 2011·The Journal of Physical Chemistry. B·X W MengJ P Huang
Oct 28, 2011·The Journal of Physical Chemistry Letters·Matthew MelilloJeetain Mittal

❮ Previous
Next ❯

Citations

Dec 9, 2016·Scientific Reports·Bo LiuKun Zhou
Jan 7, 2015·The Journal of Physical Chemistry. B·T QiuJ P Huang
Aug 24, 2018·The Journal of Chemical Physics·Jianzhuo ZhuJiguo Su
Aug 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·X W Meng, J P Huang
Sep 17, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Benjamin J BuciorJ Karl Johnson
Jun 8, 2013·The Journal of Physical Chemistry. B·Liang HaoHongxia Guo

❮ Previous
Next ❯

Software Mentioned

NAMD
CHARMM27

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Proceedings of the National Academy of Sciences of the United States of America
Jürgen KöfingerChristoph Dellago
Proceedings of the National Academy of Sciences of the United States of America
Tod A PascalYousung Jung
© 2021 Meta ULC. All rights reserved