Related papers: Dimerization and Fusion of two C60 Molecules
Using all atomistic molecular dynamics (MD) simulations we report the microscopic picture of the nanotube-dendrimer complex for PAMAM dendrimer of generation 2 to 4 and carbon nanotube of chirality (6,5). We find compact wrapping…
Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
We consider the density wave instability of fermionic dipoles aligned by an external field, and moving in equidistant layers at zero temperature. Using a conserving Hartree-Fock approximation, we show that correlations between dipoles in…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
Using the different versions of phenomenological proximity potential as well as other parametrizations within the proximity concept, we perform a detailed comparative study of fusion barriers for asymmetric colliding nuclei with asymmetry…
We develop a collisional formalism adapted for the dynamics of ultracold dipolar particles in a confined geometry and in fields tilted relative to the confinement axis. Using tesseral harmonics instead of the usual spherical harmonics to…
The mechanisms of electrostatic interactions between two charged dielectric spheres inside a polarizable medium have been investigated, in terms of hypothetical effective dipoles that depict how the positive and negative charge in each…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
It is shown that electrostatic and diamagnetic forces can combine to give long lasting metastable bound dimers of macro and mesoscopically sized objects for a physically attainable material regime. This can be a large enough effect to…
The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…
Limited-valency colloidal particles can self-assemble into polymeric structures analogous to molecules. While their structural equilibrium properties have attracted wide attention, insight into their dynamics has proven challenging. Here,…
Large organic molecules and carbon clusters are basic building blocks of life, but their existence in the universe has not been confirmed beyond doubt. A number of unidentified absorption features (arising in the diffuse inter-stellar…
In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the…
Molecules consisting of a donor and an acceptor moiety can exhibit large intrinsic dipole moments. Upon deposition on a metal surface, the dipole may be effectively screened and the charge distribution altered due to hybridization with…
We consider dipolar interactions between heteronuclear molecules in a low-dimensional setup consisting of two one-dimensional tubes. We demonstrate that attraction between molecules in different tubes can overcome intratube repulsion and…
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $\sigma$ are varied over a wide…
A molecular dynamics simulation of the demixing process of a binary complex plasma is analysed and the role of distinct interaction potentials is discussed by using morphological Minkowski tensor analysis of the minority phase domain growth…
The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this shell is similar to the capsomer proteins forming the…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…