Related papers: Rotational dynamics and polymerization of C$_{60}$…
Rotation of the nucleus and rotation of the electronic cloud of the atom/ion were considered. It was shown that these rotations are not practically possible. Rotation of the cloud of delocalized electrons and ionic core of a fullerene…
Coherently coupled two-component Bose-Einstein condensates (BEC) exhibit vortex confinement resembling quark confinement in Quantum Chromo Dynamics (QCD). Fractionally quantized vortices winding only in one of two components are attached by…
The rotational Brownian motion of colloidal spheres in dense suspensions reflects local hydrodynamics and friction, both key to non-linear rheological phenomena such as shear-thickening and jamming, and transport in crowded environments,…
Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…
We present a combined x-ray diffraction and infrared spectroscopy study on the phase behavior and molecular dynamics of n-hexadecanol in its bulk state and confined in an array of aligned nanochannels of 8 nm diameter in mesoporous silicon.…
The thermal stability of C60 dimers and 2D pressure-polymerized C60 is studied using high-resolution capacitance dilatometry. The transformation of both the dimer and the polymer phases back to 'normal' C60 is excellently described by a…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…
Motivated by old experiments on colloidal suspensions, we report molecular dynamics simulations of assemblies of hard spheres, addressing crystallization and glass formation. The simulations cover wide ranges of polydispersity s (standard…
The possible formation of a "cluster molecule" (C20)2 from two single C20 fullerenes is studied by the tight-binding method. Several (C20)2 isomers in which C20 fullerenes are bound by strong covalent forces and retain their identity are…
The C_{60} molecule exhibits a remarkable stability and inertness that leads to its survival in ancient carbonaceous rocks initially subject to the high temperatures requisite for its formation. Elementary particles having very high…
We measure 13C and 45Sc NMR lineshapes and spin-lattice relaxation times (T1) to probe the orientational dynamics of the endohedral metallofullerene Sc3N@C80. The measurements show an activated behavior for molecular reorientations over the…
We present extensive molecular dynamics simulations of a liquid of symmetric dumbbells, for constant packing fraction, as a function of temperature and molecular elongation. For large elongations, translational and rotational degrees of…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
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…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60.…