Related papers: Rotational dynamics and polymerization of C$_{60}$…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
Since the discovery of the fullerene C60, many very interesting structures have been proposed, such as Ti8C12, Au20, Au32, Au42, TM@Sin, Eu@Si20, B80, and B_{40}^{-/0}. Here, an exceptionally stable hollow cage containing 20 scandiums and…
With the help of a two-dimensional model we study rolling lubrication by circular (2D fullerenes) molecules for a wide range of parameters. The conditions under which microscopic rolling friction may be effective are identified and related…
The flow of granular material in a rotating cylinder was simulated by molecular dynamics in two dimensions using spherical as well as nonspherical grains. At very low but constant angular velocity we found that the flow varies irregularly…
In order to understand properties of ultrathin copper nanowires, we have simulated several copper nanowires using classical molecular dynamic simulations. As the temperature increases, copper nanowires were transformed into structures of…
Droplet coalescence is ubiquitous in nature and the same time key to various technologies, such as inkjet printing. Here, we report on the coalescence of polymer droplets with different chain lengths coalescing on substrates of different…
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and…
The motion of a C60 molecule over a graphene sheet at finite temperature is investigated both theoretically and computationally. We show that a graphene sheet generates a van der Waals laterally periodic potential, which directly influences…
In Part I of this study, vibration assisted heat treatments of ZBLAN glass revealed irregular crystallization at higher vibration levels, attributed to intermittent loss of thermal contact between the sample and the inner silica ampoule…
With MgH^+ ions as a test case, we investigate to what extent the rotational motion of smaller polar molecular ions sympathetically cooled into Coulomb crystals in linear Paul traps couples to the translational motions of the ion ensemble.…
The origin of the dramatic slowdown of dynamics near the glass transition temperature (Tg) remains a long-standing fundamental and unresolved issue in soft condensed matter. While single-molecule (SM) experiments using fluorescent probes…
The thermal stability of the (C_20)_2 cluster dimer consisting of two C_20 fullerenes is examined using a tight-binding approach. Molecular dynamics simulations of the (C_20)_2 dimer at temperatures T = 2000 - 3500 K show that the finite…
Systematic efforts to synthesise fullerene containing LCs have produced a variety of successful model compounds. We present a simple molecular theory relating the self-organisation observed in these systems to their molecular structure. The…
Using molecular dynamics simulations we examine the dynamics of a family of model polymers with varying chain length and torsional potential barriers. We focus on features of the dynamics of polymers that are seen experimentally but absent…
We experimentally investigate the statistical behaviour of a model two-dimensional granular system undergoing stationary sedimentation. Buoyant cylindrical particles are rotated in liquid-filled drum, thus confined in a harmonic centripetal…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
The vibrational dynamics of a model polymer glass is studied by Molecular Dynamics simulations. The focus is on the "soft" monomers with high participation to the lower-frequency vibrational modes contributing to the thermodynamic anomalies…
By means of molecular dynamics simulations we examine the aging process of a strong glass former, a silica melt modeled by the BKS potential. The system is quenched from a temperature above to one below the critical temperature, and the…
We perform molecular dynamics simulations of a supported molecular thin film. By varying thickness and temperature, we observe anisotropic mobility as well as strong gradients of both the vibrational motion and the structural relaxation…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…