Related papers: Rotational dynamics and polymerization of C$_{60}$…
For temperatures above $T^*=130$K C$_{60} \cdot$C$_8$H$_8$ forms a cubic crystal consisting of two interpenetrating fcc sublattices, one of freely rotating Buckys C$_{60}$ and the other of orientationally ordered cubane C$_8$H$_8$. The…
We use a method of molecular dynamics to investigate the distribution of liquid crystal 5CB molecules in a polymeric matrix. Temperature dependences of parameters of an order <P2> are calculated. Calculations have shown that depending on…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
Hybrid systems consisting of metal-fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures…
We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…
We investigate autogenous fragmentation of dry granular material in rotating cylinders using two-dimensional molecular dynamics. By evaluation of spatial force distributions achieved numerically for various rotation velocities we argue that…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. The thermal conductances of fullerene monomers, dimers, and trimers are computed through three…
We study the dynamics and conformation of polymers composed by active monomers. By means of Brownian dynamics simulations we show that when the direction of the self-propulsion of each monomer is aligned with the backbone, the polymer…
Molecular dynamics simulations of SPC/E water confined in a Silica pore are presented. The simulations have been performed at different hydration levels and temperatures to study the single-particle dynamics. Due to the confinement and to…
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…
We study C70 fullerene matter waves in a Talbot-Lau interferometer as a function of their temperature. While the ideal fringe visibility is observed at moderate molecular temperatures, we find a gradual degradation of the interference…
A simple model of a vibrated granular monolayer is studied. It consists of inelastic hard spheres confined between two parallel hard plates separated a distance smaller than twice the diameter of the particles. Both walls are elastic and…
We study the influence of different metallic substrates on the electron induced heating and heat dissipation of single C60 molecules in the junction of a low temperature scanning tunneling microscope. The electron current passing through…
In recent years, the fullerene species C60 (and to a lesser extent also C70) has been reported in the mid-IR spectra of various astronomical objects. Cosmic fullerenes form in the circumstellar material of evolved stars, and survive in the…
We investigate the response of a system of hard spheres to two classes of perturbations over a range of densities spanning the fluid, crystalline, and glassy regimes within a molecular dynamics framework. Firstly, we consider the relaxation…
We investigated the properties of bilayer fluctuations using molecular dynamics. We modeled the amphipathic molecules as a diatomic molecule, constructed a bilayer in the solvent, and observed the Fourier spectrum of its fluctuations. The…
Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…
We have carried out molecular dynamics simulations of the crystallization of hard spheres modelling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…