Analytical expressions for atom-fullerene, fullerene-fullerene and fullerene-graphite-surface interaction energies using the surface continuum approximation with an atom-atom van der Waals Buckingham potential

1998 ◽  
Vol 95 (3) ◽  
pp. 561-573 ◽  
Author(s):  
H. Guérin
Keyword(s):  
Van Der Waals ◽  
Surface Interaction ◽  
Graphite Surface ◽  
Continuum Approximation ◽  
Interaction Energies ◽  
Buckingham Potential ◽  
Analytical Expressions

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.

Molecular Interactions in Particular Van der Waals Nanoclusters

2017 ◽  
Vol 72 (1) ◽  
pp. 17-23
Author(s):  
Hartmut Jungclas ◽  
Viacheslav V. Komarov ◽  
Anna M. Popova ◽  
Lothar Schmidt
Keyword(s):  
Dipole Moment ◽  
Numerical Calculation ◽  
Molecular Interactions ◽  
Electrostatic Field ◽  
Van Der Waals ◽  
Interaction Energies ◽  
Hydrocarbon Molecule ◽  
Repulsive Forces ◽  
Intermolecular Distances ◽  
Analytical Expressions

AbstractA method is presented to analyse the interaction energies in a nanocluster, which is consisting of three neutral molecules bound by non-covalent long range Van der Waals forces. One of the molecules (M0) in the nanocluster has a permanent dipole moment, whereas the two other molecules (M1 and M2) are non-polar. Analytical expressions are obtained for the numerical calculation of the dispersion and induction energies of the molecules in the considered nanocluster. The repulsive forces at short intermolecular distances are taken into account by introduction of damping functions. Dispersion and induction energies are calculated for a nanocluster with a definite geometry, in which the polar molecule M0 is a linear hydrocarbon molecule C5H10 and M1 and M2 are pyrene molecules. The calculations are done for fixed distances between the two pyrene molecules. The results show that the induction energies in the considered three-molecular nanocluster are comparable with the dispersion energies. Furthermore, the sum of induction energies in the substructure (M0, M1) of the considered nanocluster is much higher than the sum of induction energies in a two-molecular nanocluster with similar molecules (M0, M1) because of the absence of an electrostatic field in the latter case. This effect can be explained by the essential intermolecular induction in the three-molecular nanocluster.

Mechanics of metallic nanoparticles inside lipid nanotubes: Suction and acceptance energies

2016 ◽  
Vol 231 (13) ◽  
pp. 2540-2553 ◽  
Author(s):  
F Sadeghi ◽  
R Ansari ◽  
M Darvizeh
Keyword(s):  
Metallic Nanoparticles ◽  
Differential Quadrature Method ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Continuum Approximation ◽  
Head Group ◽  
Geometrical Parameters ◽  
Lipid Nanotubes ◽  
Lipid Nanotube ◽  
Analytical Expressions

Lipid nanotubes with well-designed cylindrical structures, tunable dimensions and biocompatible membrane surfaces have found potential applications such as templates to create diverse one-dimensional nanostructures and nanocarriers for drug or gene delivery. In this regard, knowing the encapsulation process is of crucial importance for such developments. The aim of this paper is to study the suction and acceptance phenomena of metallic nanoparticles, and in particular silver and gold, inside lipid nanotubes using the continuum approximation and the 6–12 Lennard-Jones potential function. The nanoparticle is modelled as a perfect sphere and the lipid nanotube is assumed to comprise six layers, namely two head groups, two intermediate layers and two tail groups. Analytical expressions are derived through undertaking surface and volume integrals to evaluate van der Waals potential energy and interaction force of a nanoparticle entering a semi-infinite lipid nanotube. These expressions are then employed to determine the suction and acceptance energies of system. To ascertain the accuracy of the proposed analytical expressions, the multiple integrals of van der Waals interactions are evaluated numerically based on the differential quadrature method. A comprehensive study is conducted to get an insight into the effects of different geometrical parameters including radius of nanoparticles, innermost radius of lipid nanotube, head group and tail group thicknesses on the nature of suction and acceptance energies and van der Waals interactions. Numerical results show that maximum suction energy increases by enlarging the nanoparticle size, while it decreases by increasing the head group thickness or the tail group thickness. It is further found that gold nanoparticle experiences higher maximum suction energies inside lipid nanotubes compared to silver nanoparticle.

Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes

2007 ◽  
Vol 441 (4-6) ◽  
pp. 332-335 ◽  
Author(s):  
Berta Fernández ◽  
Thomas Bondo Pedersen ◽  
Alfredo Sánchez de Merás ◽  
Henrik Koch
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

scholarly journals Van der Waals interactions between polymers with sequence-specific polarizabilities: Stiff polymers and Gaussian coils

2016 ◽  
Vol 31 (02n03) ◽  
pp. 1641035 ◽  
Author(s):  
Bing-Sui Lu ◽  
Ali Naji ◽  
Rudolf Podgornik
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Pairwise Interaction ◽  
Van Der Waals Interaction ◽  
Van Der Waals Interactions ◽  
Attractive Interaction ◽  
Gyration Radius ◽  
Interaction Energies ◽  
Anisotropic Interaction ◽  
Decay Behavior

We consider the van der Waals interaction between a pair of polymers with quenched heterogeneous sequences of local polarizabilities along their backbones, and study the effective pairwise interaction energy for both stiff polymers and flexible Gaussian coils. In particular, we focus on the cases where the pair of polarizability sequences are (i) distinct and (ii) identical. We find that the pairwise interaction energies of distinct and identical Gaussian coils are both isotropic and exhibit the same decay behavior for separations larger than their gyration radius, in contradistinction to the orientationally anisotropic interaction energies of distinct and identical stiff polymers. For both Gaussian coils and stiff polymers, the attractive interaction between identical polymers is enhanced if the polarizability sequence is more heterogeneous.

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