A swarm intelligence modeling approach reveals noble gas cluster configurations confined within carbon nanotubes

2020 ◽  
Vol 22 (36) ◽  
pp. 20693-20703 ◽  
Author(s):  
Cheriyacheruvakkara Owais ◽  
Chris John ◽  
Rotti Srinivasamurthy Swathi
Keyword(s):  
Carbon Nanotubes ◽  
Swarm Intelligence ◽  
Noble Gas ◽  
Continuum Approximation ◽  
Confinement Effects ◽  
Modeling Approach ◽  
Intelligence Modeling ◽  
Gas Clusters ◽  
The Continuum

A swarm intelligence modeling approach together with the continuum approximation for carbon nanotubes unravels confinement effects for noble gas clusters.

scholarly journals A Review of Geometry, Construction and Modelling for Carbon Nanotori

2019 ◽  
Vol 9 (11) ◽  
pp. 2301 ◽  
Author(s):  
Pakhapoom Sarapat ◽  
James Hill ◽  
Duangkamon Baowan
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanostructures ◽  
Single Walled Carbon Nanotubes ◽  
Continuum Approximation ◽  
Interaction Energies ◽  
Jones Potential ◽  
Lennard Jones ◽  
Walled Carbon Nanotubes ◽  
Analytical Expressions ◽  
The Continuum

After the discovery of circular formations of single walled carbon nanotubes called fullerene crop circles, their structure has become one of the most researched amongst carbon nanostructures due to their particular interesting physical properties. Several experiments and simulations have been conducted to understand these intriguing objects, including their formation and their hidden characteristics. It is scientifically conceivable that these crop circles, nowadays referred to as carbon nanotori, can be formed by experimentally bending carbon nanotubes into ring shaped structures or by connecting several sections of carbon nanotubes. Toroidal carbon nanotubes are likely to have many applications, especially in electricity and magnetism. In this review, geometry, construction, modelling and possible applications are discussed and the existing known analytical expressions, as obtained from the Lennard-Jones potential and the continuum approximation, for their interaction energies with other nanostructures are summarised.

Encapsulation of monocyclic carbon clusters into carbon nanotubes: A continuum modeling approach

2020 ◽  
pp. 239779142096400 ◽  
Author(s):  
Cheriyacheruvakkara Owais ◽  
Mahroof Kalathingal ◽  
Rotti Srinivasamurthy Swathi
Keyword(s):  
Carbon Nanotubes ◽  
Potential Energy Surfaces ◽  
Computational Cost ◽  
Carbon Clusters ◽  
Continuum Approximation ◽  
Axial Forces ◽  
Equilibrium Configurations ◽  
Centers Of Mass ◽  
Energy Surfaces ◽  
The Continuum

Carbon clusters are challenging to produce and isolate due to their highly reactive nature. One of the strategies for their isolation is to encapsulate the clusters into carbon nanotubes (CNTs) of appropriate radii. Herein, we have investigated the energetics for the encapsulation of the monocyclic carbon rings, [Formula: see text] ([Formula: see text], and [Formula: see text]) into CNTs of various radii using the continuum approximation. The encapsulation is driven by the non-covalent interactions between the carbon rings and the CNTs. The analyzes of the axial forces and the interaction energies at various orientations and positions of centers of mass of the rings with respect to the CNT axes clearly suggested the role of the tube radius in governing the energetics of encapsulation. Estimation of the acceptance and the suction energies as a function of CNT radius led to the prediction that the CNTs with radii of 5.38 Å, 5.83 Å, 6.25 Å, 6.68 Å, 7.07 Å, 7.51 Å, and 7.90 Å can efficiently encapsulate C10, C12, C14, C16, C18, C20, and C22 rings, respectively. In the limit of large tube radii, the numerical results lead to those obtained for carbon ring adsorption on graphene. Furthermore, the continuum approach enabled us to explore the potential energy surfaces thereby arriving at the equilibrium configurations of the rings inside the CNTs. Such an analysis is invaluable because of the enormous computational cost associated with quantum chemical calculations.

A Multiscale Modeling Approach for Carbon Nanotubes

2010 ◽  
Vol 97-101 ◽  
pp. 4201-4205
Author(s):  
Yu Zhou Sun ◽  
Jin Yan Wang ◽  
K.M. Liew
Keyword(s):  
Carbon Nanotubes ◽  
Multiscale Modeling ◽  
Modeling Approach ◽  
Mesh Free ◽  
Continuum Region ◽  
Mesh Free Method ◽  
The Individual ◽  
Bridging Domain Method ◽  
Overlapping Region ◽  
The Continuum

This paper introduces a multiscale modeling approach for carbon nanotubes (CNTs), in which a fine continuum model that has been developed by the present authors is employed to implement the continuum modleing. The entire domain is decomposed into a continuum modeling region and an atomic region with an overlapping region. For the atomic region, the atomic finite element method (AFEM) is used to trace the individual atomic motion. Whereas, the continuum region is viewed as the higher-order continuum media, and the mesh-free method is adopted to implement the continuum numerical discrization. For the overlapping region, the bridging domain method is used to efficiently couple two scales. Numerical computation is carried out and several examples are discussed.

scholarly journals Устойчивость углеродной нанолуковицы в контакте с графитовой подложкой

2019 ◽  
Vol 45 (12) ◽  
pp. 9
Author(s):  
С.Ш. Рехвиашвили ◽  
М.М. Бухурова
Keyword(s):  
Theoretical Model ◽  
Interaction Potential ◽  
Interatomic Interaction ◽  
Continuum Approximation ◽  
Graphite Phase ◽  
Interatomic Interaction Potential ◽  
The Stability ◽  
The Continuum

AbstractA theoretical model describing the stability of a carbon nano-onion in the presence of a bulk catalytic graphite phase is constructed based on the continuum approximation of interatomic interaction potential and mechanics of deformed systems. It is shown that a carbon nano-onion becomes unstable when its radius exceeds double value of the radius of a fullerene C_60 molecule.

Characterization of Nanoclusters in MgO Created by Means of Ion Implantation.

2003 ◽  
Vol 792 ◽  
Author(s):  
M.A. van Huis ◽  
A. van Veen ◽  
H. Schut ◽  
B.J. Kooi ◽  
J.Th.M. De Hosson
Keyword(s):  
Optical Absorption ◽  
Ion Implantation ◽  
Noble Gas ◽  
Optical Absorption Spectroscopy ◽  
Metal Nanoclusters ◽  
Absorption Bands ◽  
Cross Sectional ◽  
Salt Structure ◽  
Scherrer Formula ◽  
Gas Clusters

ABSTRACTMetal nanoclusters (NCs) of lithium, zinc, silver and gold embedded in MgO were created by means of ion implantation of Li, Zn, Ag and Au ions into single crystals of MgO(100) and subsequent thermal annealing. Nanoclusters of the compound semiconductor CdSe were obtained by implantation of both Cd and Se ions. Solid noble gas clusters were formed by Kr ion implantation. Optical and structural properties of the NCs were investigated using optical absorption spectroscopy (OAS), high-resolution X-ray diffraction (XRD) and cross-sectional transmission electron microscopy (XTEM). The mean nanocluster size is estimated from the broadening of the Mie plasmon optical absorption bands using the Doyle formula. These results are compared with the NC size as obtained from XRD (using the Scherrer formula) and from direct XTEM observations. The three methods are found to be in reasonable agreement with a mean size of 4.0 and 10 nm found for the Au and Ag clusters, respectively. Using TEM observations, the relative interface energies of MgO//Au and MgO//Ag interfaces are also determined. In the case of MgO//Au, they are found not to be in agreement with theoretical predictions in the literature. CdSe nanoclusters were found to adopt different crystal structures dependent on the size. Small ones (<5 nm) appear to have a rock salt structure, larger ones the sphalerite structure. The solid krypton NC's are under high pressure. The pressure of individual Krypton bubbles was determined from the moiré fringes

Sputtering of thin benzene films by large noble gas clusters

2009 ◽  
Vol 267 (8-9) ◽  
pp. 1436-1439 ◽  
Author(s):  
L. Rzeznik ◽  
B. Czerwinski ◽  
R. Paruch ◽  
B.J. Garrison ◽  
Z. Postawa
Keyword(s):  
Noble Gas ◽  
Gas Clusters
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