MECHANICS OF NANOTUBES FILLED WITH C60, C36 AND C20

2003 ◽  
Vol 17 (26) ◽  
pp. 4667-4674 ◽  
Author(s):  
Z. X. ZHANG ◽  
Z. Y. PAN ◽  
Q. WEI ◽  
Z. J. LI ◽  
L. K. ZANG ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Critical Strain ◽  
Md Simulation ◽  
Pair Potential ◽  
Small Strain ◽  
Critical Value ◽  
Many Body ◽  
Long Distance ◽  
The Many ◽  
Brenner Potential

The mechanical properties of single-walled nanotubes (SWNTs) filled with small fullerenes (C20, C36 and C60) were investigated using molecular dynamics (MD) simulation. The interaction between carbon atoms was described by a combination of the many-body Brenner potential with a two-body pair potential. We found that below the critical value of the strain, the stress of SWNT increases linearly with the strain and the Young's modulus of certain SWNT with different filling densities is almost the same for small strain. It was also observed that the buckling force, which corresponds to the critical strain, becomes higher as the filling density of SWNT is increased in general. However, in the case of SWNT of larger radius filled with smaller fullerenes, the dependence of the buckling force on the filling density is expected to be different, which was attributive to the long-distance attractive interaction between atoms of fullerene and those of SWNT.

Simulations of the Nanomechanical Properties of Compressed Small Fullerenes

2003 ◽  
Vol 17 (16) ◽  
pp. 877-884 ◽  
Author(s):  
Z. X. Zhang ◽  
Z. Y. Pan ◽  
Y. X. Wang ◽  
Z. J. Li ◽  
Q. Wei
Keyword(s):  
Strain Energy ◽  
Md Simulation ◽  
Axial Strain ◽  
Elastic Behavior ◽  
Many Body ◽  
Nanomechanical Properties ◽  
The Many ◽  
Body Potential ◽  
Brenner Potential ◽  
Graphite Sheets

The nanomechanical properties of small fullerenes (C20, C36, C60 and C70) compressed between graphite planes are investigated based on molecular dynamics (MD) simulation using a combination of the many-body Brenner potential with a two-body potential. We find all the fullerenes exhibit similar elastic behavior even if the minimum radii of clusters in the direction of compression are reduced to 1/3 or 1/2 that of the free clusters. Both the potential energy of the system and restoring pressure on the graphite planes as functions of the axial strain are found to be reversible. This is a result of the reversible structure change. The fullerene is deformed severely into a disc-like structure due to compression. The deformation is almost saturated. In the process of decompression the free-fluerene structure is returned, and the cage rotated slightly between graphite sheets. To compare the elasticity of different fullerenes, the second order derivative of strain energy to strain is approximately calculated as a Young's modulus. The modulus becomes larger with increasing fullerene size.

scholarly journals Thermal and Quantum Fluctuation Effects in Quasiperiodic Systems in External Potentials

2019 ◽  
Vol 4 (4) ◽  
pp. 93
Author(s):  
Fabio Cinti ◽  
Tommaso Macrì
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Quantum Fluctuation ◽  
Pair Potential ◽  
Many Body ◽  
Harmonic Confinement ◽  
Intrinsic Length ◽  
Fluctuation Effects ◽  
The Many ◽  
Quantum Monte Carlo Methods

We analyze the many-body phases of an ensemble of particles interacting via a Lifshitz–Petrich–Gaussian pair potential in a harmonic confinement. We focus on specific parameter regimes where we expect decagonal quasiperiodic cluster arrangements. Performing classical Monte Carlo as well as path integral quantum Monte Carlo methods, we numerically simulate systems of a few thousand particles including thermal and quantum fluctuations. Our findings indicate that the competition between the intrinsic length scale of the harmonic oscillator and the wavelengths associated to the minima of the pair potential generically lead to a destruction of the quasicrystalline pattern. Extensions of this work are also discussed.

scholarly journals Anharmonic correlated Debye model Debye-Waller factors of metallic Copper compared to experiment and to other theories

2017 ◽  
Vol 33 (3) ◽  
Author(s):  
Nguyen Van Hung
Keyword(s):  
Metallic Copper ◽  
Pair Potential ◽  
Debye Model ◽  
Near Neighbor ◽  
Atomic Interaction ◽  
Perturbation Approach ◽  
Single Pair ◽  
Many Body ◽  
The Many ◽  
Analytical Expressions

Debye-Waller factors (DWFs) of metallic Cu (fcc crystal) in X-ray absorption fine structure (XAFS) presented in terms of cumulant expansion have been studied using the anharmonic correlated Debye model (ACDM). This ACDM is derived using the many-body perturbation approach and the anharmonic effective potential that includes the first shell near neighbor contributions to the vibration between absorber and backscatterer atoms. Analytical expressions of three first XAFS cumulants of Cu have been derived involving more information of phonon-phonon interactions taken from integration over the first Brillouin zone. Morse potential is assumed to describe the single-pair atomic interaction. Numerical results for Cu using the present ACDM show their good agreement with experiment and with those of other theories, as well as their advantage compared to those calculated using the single-pair potential.

The scattering of light. II. The complex refractive index of a molecular fluid

1987 ◽  
Vol 321 (1559) ◽  
pp. 305-360 ◽  
Keyword(s):  
Refractive Index ◽  
Complex Refractive Index ◽  
Pair Potential ◽  
Many Body ◽  
Effective Polarizability ◽  
Reaction Field ◽  
Many Body Theory ◽  
The Many ◽  
Molecular Resonance ◽  
Body Theory

We treat the complex refractive index of a finite molecular fluid on the basis of a classical many-body theory; the surface problem is handled through surfacedependent propagators. We develop a density expansion generalizing the Lorentz-Lorenz relation and sum all two-body terms to a closed form with intermolecular correlations determined by a Lennard-Jones pair potential; the dependence on density, temperature and frequency is discussed and the case when the frequency is near a molecular resonance is considered. The refractive index and the extinction coefficient are compared with experiments for gases. We also derive a generalization of the macroscopic relation of Onsager and Bottcher from the many-body theory, essentially as an expansion in an effective polarizability of a molecule in the many-body system. Exact microscopic expressions for an effective polarizability and for a reaction field are identified, and it is shown that they are related like the Bottcher polarizability and the Onsager reaction field in a well-defined decorrelation approximation. The relation with, and validity of, the macroscopic formulae of Lorentz and Bottcher are analysed in depth.

On the many-body theory of nuclear reactions

1968 ◽  
Vol 111 (1) ◽  
pp. 392-416 ◽  
Author(s):  
K DIETRICH ◽  
K HARA
Keyword(s):  
Nuclear Reactions ◽  
Many Body ◽  
Many Body Theory ◽  
The Many ◽  
Body Theory

Revealing the many-body interactions and valley-polarization behavior in Re-doped MoS2 monolayers

2021 ◽  
Vol 118 (11) ◽  
pp. 113101
Author(s):  
Xiaoli Zhu ◽  
Siting Ding ◽  
Lihui Li ◽  
Ying Jiang ◽  
Biyuan Zheng ◽  
...  
Keyword(s):  
Many Body ◽  
Polarization Behavior ◽  
Valley Polarization ◽  
Mos2 Monolayers ◽  
The Many ◽  
Many Body Interactions

scholarly journals Entangling Lattice-Trapped Bosons with a Free Impurity: Impact on Stationary and Dynamical Properties

Entropy ◽  
2021 ◽  
Vol 23 (3) ◽  
pp. 290
Author(s):  
Maxim Pyzh ◽  
Kevin Keiler ◽  
Simeon I. Mistakidis ◽  
Peter Schmelcher
Keyword(s):  
Structural Changes ◽  
Many Body ◽  
Wide Range ◽  
Entropy Measures ◽  
Particle Level ◽  
The Many ◽  
The One ◽  
Tunneling Dynamics ◽  
The Individual ◽  
Trapped Bosons

We address the interplay of few lattice trapped bosons interacting with an impurity atom in a box potential. For the ground state, a classification is performed based on the fidelity allowing to quantify the susceptibility of the composite system to structural changes due to the intercomponent coupling. We analyze the overall response at the many-body level and contrast it to the single-particle level. By inspecting different entropy measures we capture the degree of entanglement and intraspecies correlations for a wide range of intra- and intercomponent interactions and lattice depths. We also spatially resolve the imprint of the entanglement on the one- and two-body density distributions showcasing that it accelerates the phase separation process or acts against spatial localization for repulsive and attractive intercomponent interactions, respectively. The many-body effects on the tunneling dynamics of the individual components, resulting from their counterflow, are also discussed. The tunneling period of the impurity is very sensitive to the value of the impurity-medium coupling due to its effective dressing by the few-body medium. Our work provides implications for engineering localized structures in correlated impurity settings using species selective optical potentials.

scholarly journals On the Many-Body Expansion of an Interaction Energy of Some Supramolecular Halogen-Containing Capsules

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4431
Author(s):  
Jiří Czernek ◽  
Jiří Brus
Keyword(s):  
Density Functional ◽  
Condensed Phases ◽  
Multicomponent Mixtures ◽  
Many Body ◽  
Symmetric Form ◽  
Functional Theory ◽  
Emergent Features ◽  
The Many ◽  
Surprising Fact ◽  
Dimethyl Benzene

A tetramer model was investigated of a remarkably stable iodine-containing supramolecular capsule that was most recently characterized by other authors, who described emergent features of the capsule’s formation. In an attempt to address the surprising fact that no strong pair-wise interactions between any of the respective components were experimentally detected in condensed phases, the DFT (density-functional theory) computational model was used to decompose the total stabilization energy as a sum of two-, three- and four-body contributions. This model considers complexes formed between either iodine or bromine and the crucial D4h-symmetric form of octaaryl macrocyclic compound cyclo[8](1,3-(4,6-dimethyl)benzene that is surrounded by arenes of a suitable size, namely, either corannulene or coronene. A significant enthalpic gain associated with the formation of investigated tetramers was revealed. Furthermore, it is shown that the total stabilization of these complexes is dominated by binary interactions. Based on these findings, comments are made regarding the experimentally observed behavior of related multicomponent mixtures.

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