In this paper, we examine the possibility of utilizing non-concentric nested fullerenes C60@CN , where N = 240, 540, 960 and 1500 as nano-oscillators for future nanoelectromechanical applications, such as vibration sensing and energy harvesting devices. We assume that the interactions between a fullerene C60 and a larger fullerene CN are dominated by the van der Waals forces which can be modele...

A new molecular model for formic acid is proposed which favorably describes vapor-liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis-conformer. The model is rigid and consists of anisotropic united atom Lennard-Jones sites and point charges, so that it requires relatively little computational effort.

The small wavenumber region of the static structure factor, S(k), for monodisperse systems and the compressibility factor, θ(k), for bidisperse mixtures, are investigated for jammed packings of frictionless spheres. Both S(k) and θ(k) exhibit a linear dependence on wavenumber k at small values of k that is not only independent of force model, but also persists away from the jamming transition. ...

An algorithm is derived for computer simulation of geodesics on the constant-potential-energy hypersurface of a system of N classical particles. First, a basic time-reversible geodesic algorithm is derived by discretizing the geodesic stationarity condition and implementing the constant-potential-energy constraint via standard Lagrangian multipliers. The basic NVU algorithm is tested by single-...

We study an off-lattice protein toy model with two species of monomers interacting through modified Lennard-Jones interactions. Low energy configurations are optimized using the pruned-enriched-Rosenbluth method (PERM), hitherto employed to native state searches only for off-lattice models. For two dimensions we found states with lower energy than previously proposed putative ground states for ...

We show that the emerging field of discrete differential geometry can be usefully brought to bear on crystallization problems. In particular, we give a simplified proof of the Heitmann-Radin crystallization theorem [18], which concerns a system of N identical atoms in two dimensions interacting via the idealized pair potential V (r) = +∞ if r < 1, −1 if r = 1, 0 if r > 1. This is done by endowi...

Using extensive molecular dynamics simulations of an equilibrium, glass-forming Lennard-Jones mixture, we characterize in detail the local atomic motions. We show that spatial correlations exist among particles undergoing extremely large ("mobile") or extremely small ("immobile") displacements over a suitably chosen time interval. The immobile particles form the cores of relatively compact clus...

1. Bonnett LJ, Marson AG, Johnson A, Kim L, Sander JW, et al. (2014) External Validation of a Prognostic Model for Seizure Recurrence Following a First Unprovoked Seizure and Implications for Driving. PLoS ONE 9(6): e99063. doi:10.1371/journal.pone.0099063 Citation: The PLOS ONE Staff (2014) Correction: External Validation of a Prognostic Model for Seizure Recurrence Following a First Unprovoke...

The class of unbounded unions of regular pattern languages with bounded constant segments is identifiable from positive data in the limit [1]. Otherwise, no efficient algorithm that performs the inference of this class of languages is known. We propose a solution to this problem using the existing connexion between the positive variety of languages of dot depth 1/2, LJ [2] and the class of unbo...

We compute the energy that is radiated from a fluctuating selfdual string in the large N limit of AN−1 theory using the AdS-CFT correspondence. We find that the radiated energy is given by a nonlocal expression integrated over the string world-sheet. We also make the corresponding computation for a charged string in six-dimensional classical electrodynamics, thereby generalizing the Lienard-Wie...