Continuum study on the mechanics of ion-based carbon nanocones as gigahertz oscillators

2018 ◽  
Vol 233 (9) ◽  
pp. 3259-3276 ◽  
Author(s):  
F Sadeghi ◽  
R Ansari
Keyword(s):  
Potential Energy ◽  
Functional Groups ◽  
Oscillation Frequency ◽  
Electrostatic Interactions ◽  
Chloride Ion ◽  
Interaction Force ◽  
Separation Distance ◽  
Integration Scheme ◽  
Vertex Angle ◽  
Geometrical Parameters

There is a growing interest in the development of nanomechanical oscillators operating in the gigahertz range and beyond. This paper introduces a novel nano-oscillator based on a chloride ion inside an open carbon nanocone decorated by functional groups at both small and wide ends. Assuming that the carbon atoms and the electric charges of functional groups are evenly distributed over the surface and the two ends of nanocone, respectively, a continuum-based model is presented through which potential energy and interaction force are evaluated analytically. The van der Waals interactions between ion and nanocone are modeled by the 6–12 Lennard–Jones potential, while the electrostatic interactions between ion and two functional groups are modeled by the Coulomb potential. With respect to the proposed formulations, potential energy and interaction force distribution are presented by varying sign and magnitude of functional groups charge and geometrical parameters (size of small and wide ends of nanocone and its vertex angle). Using the fourth-order Runge–Kutta numerical integration scheme, the equation of motion is also solved to arrive at the time histories of separation distance and velocity of ion. An extensive study is performed to investigate the effects of sign and magnitude of functional groups charge, geometrical parameters, and initial conditions (initial separation distance and initial velocity) on the oscillatory behavior of ion-electrically charged open carbon nanocone oscillator. Numerical results demonstrate that the oscillation frequency of chloride ion inside an uncharged nanocone is respectively lower and higher than those generated inside a nanocone whose small end is decorated by positively and negatively charged functional groups. It is further shown that oscillation frequency is highly affected by the sign of electric charges distributed at the small end of nanocone.

ON THE MECHANICS OF ELLIPSOIDAL FULLERENES INSIDE OPEN CARBON NANOCONES: A NOVEL NUMERICAL APPROACH

NANO ◽  
2014 ◽  
Vol 09 (03) ◽  
pp. 1450034 ◽  
Author(s):  
R. ANSARI ◽  
F. SADEGHI ◽  
M. FAGHIH SHOJAEI
Keyword(s):  
Potential Energy ◽  
Fullerene Molecule ◽  
Interaction Force ◽  
Numerical Approach ◽  
Continuum Approximation ◽  
Vertex Angle ◽  
Geometrical Parameters ◽  
Operational Matrices ◽  
Carbon Nanocones ◽  
Open Cnc

In this research, mechanics of concentric ellipsoidal fullerenes inside open carbon nanocones (CNCs) is investigated. To this end, using continuum approximation in conjunction with Lennard-Jones (LJ) potential function, quadruple-integral expressions associated with van der Waals (vdW) potential energy and interaction force are first derived. For determination of these expressions, it is assumed that the fullerene molecule enters the open CNC through the small end or wide end. Thereafter, an efficient approach based on the differential quadrature (DQ) method is proposed to numerically evaluate the obtained quadruple integrals. The proposed method takes advantage of computing multidimensional integrals efficiently with using appropriate number of grid points. By introducing DQ-based operational matrices of differentiation and integration, the quadruple-integral expressions are estimated over their domains. Moreover, new semianalytical expressions are introduced in terms of triple integrals to evaluate vdW interactions. The validity and accuracy of the introduced numerical method are proved by comparing the results obtained through this method with ones achieved via the semianalytical expressions. The ease of implementation and quick answer of the demonstrated numerical solution enable us to comprehensively examine the effects of different geometrical parameters such as small end radius wide end radius and vertex angle of nanocone on the distributions of vdW potential energy and interaction force. The results reveal that the ellipsoidal fullerene undergoes an asymmetrical motion along the axis of open CNC.

Oscillation of C60 Fullerene in Carbon Nanotube Bundles

2013 ◽  
Vol 135 (5) ◽  
Author(s):  
R. Ansari ◽  
F. Sadeghi ◽  
A. Alipour
Keyword(s):  
Carbon Nanotube ◽  
Potential Energy ◽  
Oscillation Frequency ◽  
Initial Conditions ◽  
Van Der Waals ◽  
Oscillatory Behavior ◽  
C60 Fullerene ◽  
Continuum Approximation ◽  
Geometrical Parameters ◽  
Energy Potential

This paper aims to present a thorough investigation into the mechanics of a C60 fullerene oscillating within the center of a carbon nanotube bundle. To model this nanoscale oscillator, a continuum approximation is used along with a classical Lennard–Jones potential function. Accordingly, new semianalytical expressions are given in terms of single integrals to evaluate van der Waals potential energy and interaction force between the two nanostructures. Neglecting the frictional effects and using the actual van der Waals force distribution, the equation of motion is directly solved. Furthermore, a new semianalytical formula is derived from the energy equation to determine the precise oscillation frequency. This new frequency formula has the advantage of incorporating the effects of initial conditions and geometrical parameters. This enables us to conduct a comprehensive study of the effects of significant system parameters on the oscillatory behavior. Based upon this study, the variation of oscillation frequency with geometrical parameters (length of tubes or number of tubes in bundle) and initial energy (potential energy plus kinetic energy) is shown.

On the Oscillation Frequency of Ellipsoidal Fullerene–Carbon Nanotube Oscillators

2012 ◽  
Vol 3 (1) ◽  
Author(s):  
R. Ansari ◽  
F. Sadeghi
Keyword(s):  
Oscillation Frequency ◽  
Carbon Nanostructures ◽  
Initial Conditions ◽  
Interaction Force ◽  
Oscillatory Behavior ◽  
Continuum Approximation ◽  
Geometrical Parameters ◽  
System Variables ◽  
Walled Carbon Nanotubes ◽  
Analytical Expressions

There are many new nanomechanical devices created based on carbon nanostructures among which gigahertz oscillators have generated considerable interest to many researchers. In the present paper, the oscillatory behavior of ellipsoidal fullerenes inside single-walled carbon nanotubes is studied comprehensively. Utilizing the continuum approximation along with Lennard–Jones potential, new semi-analytical expressions are presented to evaluate the potential energy and van der Waals interaction force of such systems. Neglecting the frictional effects, the equation of motion is directly solved on the basis of the actual force distribution between the interacting molecules. In addition, a semi-analytical expression is given to determine the oscillation frequency into which the influence of initial conditions is incorporated. Based on the newly derived expression, a thorough study on the various aspects of operating frequencies under different system variables such as geometrical parameters and initial conditions is conducted. Based on the present study, some new aspects of such nano-oscillators have been disclosed.

Dynamic behavior of chloride ion-electrically charged open carbon nanocone oscillators: A molecular dynamics study

2021 ◽  
pp. 095440622098450
Author(s):  
S Ajori ◽  
F Sadeghi ◽  
R Ansari
Keyword(s):  
Molecular Dynamics ◽  
Initial Velocity ◽  
Electrostatic Interactions ◽  
Chloride Ion ◽  
Md Simulations ◽  
Separation Distance ◽  
Oscillatory Behavior ◽  
Lennard Jones ◽  
Initial Separation ◽  
Electrically Charged

This paper is intended to study the dynamic oscillatory behavior of chloride ion inside electrically charged open carbon nanocones (CNCs) using the molecular dynamics (MD) simulations. The small and wide ends of nanocone are assumed to be identically and uniformly charged with positive electric charges. In the simulation, the Tersoff-Brenner (TB) and the Lennard-Jones (LJ) potential functions are employed to evaluate the interatomic interactions between carbon atoms and the van der Waals (vdW) interactions between the ion and the nanocone, respectively. The Coulomb potential is also adopted to evaluate the electrostatic interactions between the ion and the electric charges distributed at both ends of nanocone. Numerical results are presented to examine the effects of magnitude of electric charges, initial separation distance and initial velocity on the mechanical oscillatory behavior of system and the obtained results are also compared with the ones related to an uncharged nanocone. It is found that operating frequency as well as escape velocity enhance considerably as a result of electrostatic interactions. It is further found that regardless of the value of electric charges, optimal oscillation frequency is achievable when no initial velocity is imposed on the ion initially located inside of nanocone with an offset of 2 Å from its small end.

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

2018 ◽  
Author(s):  
Maximiliano Riquelme ◽  
Alejandro Lara ◽  
David L. Mobley ◽  
Toon Vestraelen ◽  
Adelio R Matamala ◽  
...  
Keyword(s):  
Force Field ◽  
Functional Groups ◽  
Electrostatic Interactions ◽  
Organic Molecules ◽  
Force Fields ◽  
Chemical Elements ◽  
Atomic Charges ◽  
Free Energies ◽  
Molecular Systems ◽  
Solvent Model

<div>Computer simulations of bio-molecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fields, developed several decades ago, are often still preferred because of their reduced computation cost. Electrostatic interactions play a major role in bio-molecular systems and are therein described by atomic point charges.</div><div>In this work, we address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field. Atomic charges were calculated by two atoms-in-molecules approaches, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS). To account for polarization effects, the charges were derived from the solute's electron density computed with an implicit solvent model and the energy required to polarize the solute was added to the free energy cycle. The calculated hydration free energies were analyzed with an error model, revealing systematic errors associated with specific functional groups or chemical elements. The best agreement with the experimental data is observed for the MBIS atomic charge method, including the solvent polarization, with a root mean square error of 2.0 kcal mol<sup>-1</sup> for the 613 organic molecules studied. The largest deviation was observed for phosphor-containing molecules and the molecules with amide, ester and amine functional groups.</div>

MULTI–INERT OSCILLATORY MECHANISM

2020 ◽  
Vol 2 ◽  
pp. 19-25
Author(s):  
I.P. POPOV
Keyword(s):  
Kinetic Energy ◽  
Potential Energy ◽  
Oscillation Frequency ◽  
Free Oscillation ◽  
Initial Conditions ◽  
Oscillatory System ◽  
Harmonic Oscillations ◽  
Oscillatory Systems ◽  
Oscillatory Mechanism ◽  
Mutual Conversion

A mechanical oscillatory system with homogeneous elements, namely, with n massive loads (multi– inert oscillator), is considered. The possibility of the appearance of free harmonic oscillations of loads in such a system is shown. Unlike the classical spring pendulum, the oscillations of which are due to the mutual conversion of the kinetic energy of the load into the potential energy of the spring, in a multi–inert oscillator, the oscillations are due to the mutual conversion of only the kinetic energies of the goods. In this case, the acceleration of some loads occurs due to the braking of others. A feature of the multi–inert oscillator is that its free oscillation frequency is not fixed and is determined mainly by the initial conditions. This feature can be very useful for technical applications, for example, for self–neutralization of mechanical reactive (inertial) power in oscillatory systems.

London – van der Waals forces and torques exerted on an ellipsoidal particle by a nearby semi-infinite slab

1981 ◽  
Vol 59 (13) ◽  
pp. 2004-2018 ◽  
Author(s):  
Howard Brenner ◽  
Lawrence J. Gajdos
Keyword(s):  
Potential Energy Function ◽  
Intermolecular Forces ◽  
Separation Distance ◽  
Intermolecular Potential ◽  
Integration Scheme ◽  
Intermolecular Potentials ◽  
Ellipsoidal Particle ◽  
Principal Axes ◽  
Infinite Slab ◽  
Centrally Symmetric

A Hamaker-type integration of the pairwise en vacuo intermolecular forces is performed for a homogeneous triaxial ellipsoidal particle in proximity to a homogeneous semi-infinite slab bounded by a plane wall. The orientation of the ellipsoid relative to the plane is taken to be arbitrary, as too is its distance from the plane. The integrated potential energy function of the ellipsoid with respect to the slab is found to possess nonadditive positional and orientational contributions. This macroscopic potential is employed to compute the force and torque on the ellipsoid as functions of both its position and orientation relative to the plane.The novel integration scheme pertains to centrally-symmetric pairwise intermolecular potentials of arbitrary functional form. Specific results are derived for classical inverse-power intermolecular potentials possessing both attractive (r−n) and repulsive (−r−m) additive components (with n > m). In stable equilibrium the ellipsoid aligns itself with the shortest of its three principal axes perpendicular to the bounding wall, and at a separation distance comparable to the length scale of the intermolecular potential itself.

scholarly journals Exploration of an Extracellular Polymeric Substance from Earthworm Gut Bacterium (Bacillus licheniformis) for Bioflocculation and Heavy Metal Removal Potential

2020 ◽  
Vol 10 (1) ◽  
pp. 349 ◽  
Author(s):  
Jayanta Kumar Biswas ◽  
Anurupa Banerjee ◽  
Binoy Sarkar ◽  
Dibyendu Sarkar ◽  
Santosh Kumar Sarkar ◽  
...  
Keyword(s):  
Heavy Metal ◽  
Functional Groups ◽  
Bacillus Licheniformis ◽  
Extracellular Polymeric Substance ◽  
Electrostatic Interactions ◽  
Metal Removal ◽  
Metal Sorption ◽  
Polymeric Substance ◽  
13C Nuclear Magnetic Resonance ◽  
Earthworm Gut

The present study shows the potential of an extracellular polymeric substance (EPS) produced by Bacillus licheniformis strain KX657843 isolated from earthworm (Metaphire posthuma) gut in the sorption of Cu(II) and Zn(II) and in flocculation. After harvesting bacterial cells from sucrose supplemented denitrifying culture medium, the EPS was extracted following ethanolic extraction method. The Fourier Transform Infrared Spectroscopy (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) of EPS revealed its functional groups, electronegative constituents, unsaturated carbon, and carbonyl groups. The negatively charged functional groups of carbohydrates and protein moiety of the EPS endowed it with heavy metal binding capacity through electrostatic interactions. The highest flocculation activity (83%) of EPS was observed at 4 mg L−1 and pH 11. The metal sorption by EPS increased with increasing pH. At pH 8, the EPS was able to remove 86 and 81% Cu(II) and Zn(II), respectively, from a 25 mg L−1 metal solution. 94.8% of both the metals at 25 mg L−1 metal solutions were removed by EPS at EPS concentration of 100 mg L−1. From Langmuir isotherm model, the maximum sorption capacities of EPS were calculated to be 58.82 mg g−1 for Cu(II) and 52.45 mg g−1 for Zn(II). The bacterial EPS showed encouraging flocculating and metal sorption properties. The potential to remove Cu(II) and Zn(II) implies that the EPS obtained from the earthworm gut bacteria can be used as an effective agent for environmental remediation of heavy metals and in bioflocculation.

Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association

2007 ◽  
Vol 118 (3) ◽  
pp. 649-663 ◽  
Author(s):  
Rachel Crespo-Otero ◽  
Yoana Pérez-Badell ◽  
Juan Alexander Padrón-García ◽  
Luis Alberto Montero-Cabrera
Keyword(s):  
Potential Energy ◽  
Functional Groups ◽  
Potential Energy Surfaces ◽  
Organic Functional Groups ◽  
Energy Surfaces

The lines-of-force landscape of interactions between molecules in crystals; cohesive versus tolerant and `collateral damage' contact

2010 ◽  
Vol 66 (3) ◽  
pp. 396-406 ◽  
Author(s):  
Angelo Gavezzotti
Keyword(s):  
Crystal Structures ◽  
Structure Prediction ◽  
Crystal Packing ◽  
Minimum Energy ◽  
Lattice Energy ◽  
Interaction Force ◽  
Coordination Shell ◽  
Geometrical Parameters ◽  
Interaction Energies ◽  
Organic Salts

A quantitative analysis of relative stabilities in organic crystal structures is possible by means of reliable calculations of interaction energies between pairs of molecules. Such calculations have been performed by the PIXEL method for 1108 non-ionic and 98 ionic organic crystals, yielding total energies and separate Coulombic polarization and dispersive contributions. A classification of molecule–molecule interactions emerges based on pair energy and its first derivative, the interaction force, which is estimated here explicitly along an approximate stretching path. When molecular separation is not at the minimum-energy value, as frequently happens, forces may be attractive or repulsive. This information provides a fine structural fingerprint and may be relevant to the mechanical properties of materials. The calculations show that the first coordination shell includes destabilizing contacts in ∼ 9% of crystal structures for compounds with highly polar chemical groups (e.g. CN, NO2, SO2). Calculations also show many pair contacts with weakly stabilizing (neutral) energies; such fine modulation is presumably what makes crystal structure prediction so difficult. Ionic organic salts or zwitterions, including small peptides, show a Madelung-mode pairing of opposite ions where the total lattice energy is stabilized from sums of strongly repulsive and strongly attractive interactions. No obvious relationships between atom–atom distances and interaction energies emerge, so analyses of crystal packing in terms of geometrical parameters alone should be conducted with due care.

Sign in / Sign up

Export Citation Format

Share Document