Related papers: Dimerization and Fusion of two C60 Molecules
We use large scale molecular dynamics simulations of the isomerizations of azobenzene molecules diluted inside a simple molecular material, to investigate the effect of a modification of the cis isomer shape on the induced diffusion…
The dynamical nucleus-nucleus potentials for fusion reactions 40Ca+40Ca, 48Ca+208Pb and 126Sn+130Te are studied with the improved quantum molecular dynamics (ImQMD) model together with the extended Thomas-Fermi approximation for the kinetic…
A classical electrostatic solution for polarisation charge on the interface of a dielectric cavity interacting with an internal point charge is presented. This solution comes from the Gauss electrostatic potential as a sum of two terms, the…
The dielectric constant of interfacial water has been predicted to be smaller than that of bulk water (= 80) because the rotational freedom of water dipoles is expected to decrease near surfaces, yet experimental evidence is lacking. We…
We present a theoretical description of resonant charge transfer in collisions of nano-particles, specifically for $C_{60} + C_{60}^+$ collisions. We predict that transient bonds between colliding fullerenes can significantly extend the…
We investigate the dynamics of Bose-Einstein condensate droplets composed of $^{164}$Dy atoms formed in a double-well potential following removal of the interwell barrier. By solving the dipolar Gross-Pitaevskii equation, we determine phase…
Within the Dirac- and Lorentz-bubble potential models an electronic structure of the doubly-charged negative ion has been studied by a variational method. It is shown that even in the first approximation of this method when a trial wave…
Considering the photoionization of Ar@C60 and Kr@C60 endofullerenes, the decay of C60 innershell excitations through the outershell continuum of the confined atom via the inter-Coulombic decay (ICD) pathway is detailed. Excitations to…
We study morphologies of thin-film diblock copolymers between two flat and parallel walls. The study is restricted to the weak segregation regime below the order-disorder transition temperature. The deviation from perfect lamellar shape is…
The relationship between the molecular structure and the formation of the NTB phase is still at an early stage of development. This is mainly related to molecular geometry, while the correlation between the NTB phase and the electronic…
The exploration of cold polar molecules in different geometries is a rapidly developing experimental and theoretical pursuit. Recently, the implementation of optical lattices has enabled confinement in stacks of planes, the number of which…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
Bonding between polymers below the glass transition temperature through molecular-scale dilatation (or densification)-based interdiffusion of macromolecules has recently been introduced. In this mechanism, short timeframe plastic…
We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good…
In this work, we consider a semi-dilute solution of identical star-polymers, made of attached flexible long polymer chains of the same polymerization degree N. We first compute the effective pair-potential between star-polymers. Such a…
We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct…
The work is devoted to the investigation of properties of water vapor. The main attention is focused on the physical nature of its effective polarizability and heat capacity at constant volume. We show that the specific temperature…
Variations in the band structures of C60-polymers are studied, when conjugation conditions and the electron number are changed. We use a semiempirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. In the neutral…
The ground-state properties of two-component bosonic mixtures in a one-dimensional optical lattice are studied both from few- and many-body perspectives. We rely directly on a microscopic Hamiltonian with attractive inter-component and…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…