Diameter and helicity effects on static properties of water molecules confined in carbon nanotubes

2004 ◽  
Vol 6 (4) ◽  
pp. 829 ◽  
Author(s):  
Jun Wang ◽  
Yu Zhu ◽  
Jian Zhou ◽  
Xiao-Hua Lu
Keyword(s):  
Carbon Nanotubes ◽  
Water Molecules ◽  
Static Properties

Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes

2006 ◽  
Vol 8 (33) ◽  
pp. 3836 ◽  
Author(s):  
Liang-Liang Huang ◽  
Qing Shao ◽  
Ling-Hong Lu ◽  
Xiao-Hua Lu ◽  
Lu-Zheng Zhang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Temperature Effects ◽  
Water Molecules ◽  
Static Properties ◽  
Modified Carbon Nanotubes

Jump Reorientation of Water Molecules Confined in Narrow Carbon Nanotubes

2009 ◽  
Vol 113 (30) ◽  
pp. 10322-10330 ◽  
Author(s):  
Biswaroop Mukherjee ◽  
Prabal K. Maiti ◽  
Chandan Dasgupta ◽  
A. K. Sood
Keyword(s):  
Carbon Nanotubes ◽  
Water Molecules

Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics

2021 ◽  
Vol 21 (11) ◽  
pp. 5499-5509
Author(s):  
Rosely Maria dos Santos Cavaleiro ◽  
Tiago da Silva Arouche ◽  
Phelipe Seiichi Martins Tanoue ◽  
Tais Souza Sá Pereira ◽  
Raul Nunes de Carvalho Junior ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Electric Field ◽  
Field Potential ◽  
Boron Nitride Nanotubes ◽  
Attractive Potential ◽  
Water Molecules ◽  
Computer Simulation Study ◽  
Simulation Time

Hormones are a dangerous group of molecules that can cause harm to humans. This study based on classical molecular dynamics proposes the nanofiltration of wastewater contaminated by hormones from a computer simulation study, in which the water and the hormone were filtered in two single-walled nanotube compositions. The calculations were carried out by changing the intensities of the electric field that acted as a force exerting pressure on the filtration along the nanotube, in the simulation time of 100 ps. The hormones studied were estrone, estradiol, estriol, progesterone, ethinylestradiol, diethylbestrol, and levonorgestrel in carbon nanotubes (CNTs) and boron nitride (BNNTs). The most efficient nanofiltrations were for fields with low intensities in the order of 10-8 au and 10-7 au. The studied nanotubes can be used in membranes for nanofiltration in water treatment plants due to the evanescent field potential caused by the action of the electric field inside. Our data showed that the action of EF in conjunction with the van der Walls forces of the nanotubes is sufficient to generate the attractive potential. Evaluating the transport of water molecules in CNTs and BNNTs, under the influence of the electric field, a sequence of simulations with the same boundary conditions was carried out, seeking to know the percentage of water molecules filtered in the nanotubes.

scholarly journals The Host-Guest Complexes of Various Carbon Nanotubes (CNTs) and Boron Nitride Nanotubes (BNNTs) with Water at DFT Levels

2021 ◽  
Vol 12 (5) ◽  
pp. 6589-6607
Keyword(s):  
Carbon Nanotubes ◽  
Boron Nitride ◽  
Dft Method ◽  
Boron Nitride Nanotubes ◽  
Water Molecules ◽  
Important Host ◽  
Energy Surfaces ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
And Storage

We have investigated the various nanotube (NT)-water complexes as important host-guest complexes via the DFT method using B3LYP/6-31G* and M06/6-31G* levels of theory. These NTs include single-walled and double-walled carbon nanotubes (SWCNT and DWCNT, respectively). In addition, the boron nitride nanotube (BNNT) and tip-functionalized CNTs are also designed. All geometries turn out as minima on their energy surfaces. Calculated structural and thermodynamic parameters, along with atoms in molecules (AIM) and natural bond orbital (NBO) analyses, indicate that water inside the SWCNTs shows a higher interaction with NT where the nature of interactions is partially electrostatic-partially covalent. Therefore, the SWCNTs turn out as the best candidates for carrying and storage the water molecules.

scholarly journals Calculated Terahertz Spectra of Glycine Oligopeptide Solutions Confined in Carbon Nanotubes

Polymers ◽  
2019 ◽  
Vol 11 (2) ◽  
pp. 385 ◽  
Author(s):  
Dongxiong Ling ◽  
Mingkun Zhang ◽  
Jianxun Song ◽  
Dongshan Wei
Keyword(s):  
Carbon Nanotubes ◽  
Signal To Noise Ratio ◽  
Thz Spectroscopy ◽  
Water Molecules ◽  
Relaxation Dynamics ◽  
Confinement Effects ◽  
Nanofluidic Channels ◽  
Detection Of Biomolecules ◽  
Thz Absorption ◽  
Dynamics Simulations

To reduce the intense terahertz (THz) wave absorption of water and increase the signal-to-noise ratio, the THz spectroscopy detection of biomolecules usually operates using the nanofluidic channel technologies in practice. The effects of confinement due to the existence of nanofluidic channels on the conformation and dynamics of biomolecules are well known. However, studies of confinement effects on the THz spectra of biomolecules are still not clear. In this work, extensive all-atom molecular dynamics simulations are performed to investigate the THz spectra of the glycine oligopeptide solutions in free and confined environments. THz spectra of the oligopeptide solutions confined in carbon nanotubes (CNTs) with different radii are calculated and compared. Results indicate that with the increase of the degree of confinement (the reverse of the radius of CNT), the THz absorption coefficient decreases monotonically. By analyzing the diffusion coefficient and dielectric relaxation dynamics, the hydrogen bond life, and the vibration density of the state of the water molecules in free solution and in CNTs, we conclude that the confinement effects on the THz spectra of biomolecule solutions are mainly to slow down the dynamics of water molecules and hence to reduce the THz absorption of the whole solution in confined environments.

scholarly journals Separation of water–ethanol solutions with carbon nanotubes and electric fields

2016 ◽  
Vol 18 (48) ◽  
pp. 33310-33319 ◽  
Author(s):  
Winarto Winarto ◽  
Daisuke Takaiwa ◽  
Eiji Yamamoto ◽  
Kenji Yasuoka
Keyword(s):  
Carbon Nanotubes ◽  
Electric Field ◽  
Electric Fields ◽  
Electrostatic Interactions ◽  
Water Molecules ◽  
Ordered Structure

Under an electric field, water prefers to fill CNTs over ethanol, and electrostatic interactions within the ordered structure of the water molecules determine the separation effects.

A Molecular Dynamics Study of Aqueous Solutions II. Cesium Chloride in H2O

1975 ◽  
Vol 30 (6-7) ◽  
pp. 789-796 ◽  
Author(s):  
P. C. Vogel ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Elevated Temperatures ◽  
Pure Water ◽  
Pair Correlation ◽  
Cesium Chloride ◽  
Pair Interaction ◽  
Chloride Ions ◽  
Water Molecules ◽  
Static Properties ◽  
Average Potential Energy

Abstract Results of a molecular dynamics study of an aqueous CsCl solution are reported. The system consisted of 216 particles, 200 water molecules, 8 cesium ions and 8 chloride ions and was run over 8000 time steps equivalent of 9 · 10-13 sec. On the basis of radial pair correlation functions, average potential energy of the water molecules and pair interaction energy distribution the static properties of the first hydration shells of the ions are discussed in detail. The self diffusion coefficient for the water molecules is calculated and compared with NMR measurement as well as with molecular dynamics calculations for pure water at elevated temperatures and pressures.

scholarly journals Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient

2019 ◽  
Vol 1 (3) ◽  
pp. 1175-1180 ◽  
Author(s):  
Shuai Chen ◽  
Yuan Cheng ◽  
Gang Zhang ◽  
Yong-Wei Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Drug Delivery ◽  
Water Treatment ◽  
Water Splitting ◽  
Molecular Motion ◽  
Single Walled Carbon Nanotubes ◽  
Water Molecules ◽  
Single Walled Carbon ◽  
Directional Motion ◽  
Walled Carbon Nanotubes

Controlling water molecular motion at the nanoscale is critical for many important applications, such as water splitting to produce hydrogen and oxygen, biological and chemical cell reactions, nanofluidics, drug delivery, water treatment, etc.

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