We investigate, by Monte Carlo and molecular dynamics computer simulation techniques, the stability of the nematic phase of hard ellipsoids of revolution with axial ratio 3, for system sizes in the range N = 108{576. We conclude that the phase is not, as had previously been suggested, rendered unstable by increasing the number of particles in this range. The diiculties of making accurate estima...

Efficient and accurate space-charge calculations are essential for the design of high-brightness charged particle sources. Space-charge calculations in the General Particle Tracer (GPT) code make use of an efficient multigrid Poisson solver developed for non-equidistant meshes at Rostock University. GPT uses aggressive mesh-adaptation with highly non-equidistant spacing to speed up calculation ...

The enormous progress made in recent years in the techniques for detecting and analysing highly excited vibrational states of polyatomic molecules has prompted development of theoretical quantum mechanical methods to determine and characterize these states. A number of techniques, both approximate and exact, have been proposed for solving the vibrational SchroŽ dinger equation and special atten...

A simulation study of the static and dynamic critical behavior of a symmetric binary Lennard-Jones mixture is briefly reviewed. Using a combination of semi-grand-canonical Monte Carlo (SGMC) and molecular dynamics (MD) methods near the critical temperature of liquid-liquid unmixing, the correlation length and “susceptibility” related to the critical concentration fluctuations are estimated, as ...

Article history: Received 15 August 2013 Accepted 25 November 2013 Available online 28 November 2013 In this work, we focus on understanding hydrogen isotope retention in plasma-facing materials in fusion devices. Three common simulation methods are usually used to study this problem that includes Monte Carlo, molecular dynamics, and numerical/analytical methods. A system of partial differentia...

Diffusion of small two-dimensional Cu islands containing up to 10 atoms on Cu 111 has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method which is based on a database of diffusion processes and their energetics accumulated automatically during the implementation of the SLKMC code. Results obtained from simulations in which atoms hop from one fcc hollow site to ...

Some of the recent ad®ances that ha®e been made by chemical engineers in the field of statistical mechanics, as well as some of the new products and processes that ha®e resulted from these ad®ances, are re®iewed. New approaches to molecular dynamics, Monte Carlo, quantum mechanics, master equations, hierarchical methods, liquid state theory, and field theory are discussed. Applications and comm...

In this paper, the stability characteristics of single-walled carbon nanotubes (SWCNTs) under the action of axial load are investigated. To this end, a nonlocal Flügge shell model is developed to accommodate the small length scale effects. The analytical Rayleigh-Ritz method with beam functions is applied to the variational statement derived from the Flügge-type buckling equations. Molecular dy...