We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for the Lennard-Jones system and a good agreement of our theory with these data over a wide range of densities and temperatures was obtained. By calculations of the non-...

We consider certain conditions for abstract lattices of commuting squares, that we prove are necessary and sufficient for them to arise as lattices of higher relative commutants of hyperfinite II1 inclusions of finite Jones index. In particular, we construct a one parameter family of inclusions of hyperfinite II1 factors N ⊂ M, with trivial relative commutant (Nλ)′∩Mλ = C with the Jones index [...

in order to restrain the potential of wind energy, the first step is to determine the wind energy potential. in this study the wind data was used from the three-hour frequency recording of 10-year period (2002-2011). to predict the occurrence probability of each wind speed, the two-parameter weibull function was used. the goodness of fit test by chi-square test showed that the wind speed distri...

J. Chem. Theory Comput. 2014, 10 (11), 5113−5124. DOI:10.1021/ct500569b In our paper we did not properly acknowledge the contribution by Head-Gordon and co-workers (ref 41 of our manuscript). These authors used a similar modification of the mixing rules for protein−water interactions, although the correction was applied on a per-atom basis to both the characteristic distance (sigma) and energy ...

Phonon transport in argon and silicon thin films is examined using harmonic lattice dynamics theory and the Lennard-Jones and Stillinger-Weber potentials. Film thicknesses ranging from 0.8 to 33.5 nm for argon and 0.4 to 8.6 nm for silicon are examined at a temperature of 0 K. Both reconstructed films and films built using the bulk unit cell are considered. Phonon dispersion curves for the in-p...

We have performed long molecular dynamics simulations of water using four popular water models, namely simple point charge ~SPC!, extended simple point charge ~SPC/E!, and the three point ~TIP3P! and four point ~TIP4P! transferable intermolecular potentials. System sizes of 216 and 820 molecules were used to study the dependence of properties on the system size. All systems were simulated at 30...

At the end of every year the Value Line (VL) Corporation publishes its forecasts of the Dow Jones Index and its probable ranges for the coming three years using a three explanatory variable multiple regression model that we call the Value Line Dow Jones (VL-DJ) model. The model is a static time series model. Therefore, forecasts of the Dow Jones Index rely on forecasts of the independent variab...

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-...

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...

Connectivity in the potential energy landscape of a binary Lennard-Jones system can be characterized at the level of cage-breaking. We calculate the number of cage-breaking routes from a given local minimum and determine the branching probabilities at different temperatures, along with correlation factors that represent the repeated reversals of cage-breaking events. The number of reversals inc...