This article provides a review of the computational nanomechanics, from the ab initio methods to classical molecular dynamics simulations, and multitemporal and spatial scale simulations. The recent improvements and developments are briefly discussed. Their applications in nanomechanics and nanotubes are also summarized.

A theoretical study of vibrational spectral diffusion in aqueous NaBr solutions is presented by means of ab initio molecular dynamics simulations and time series analysis. The OD stretch frequencies of deuterated water hydrogen bonded to the bromide ions are found to be higher than those in the bulk which implies a somewhat weaker Br–water hydrogen bonds than those between water molecules. The ...

We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modelled on the level of the lattice-Boltzmann method whereas the molecular dynamics is done for the solute. The coupling between the two is implemented through a frictional force acting both on the solvent and on the solute...

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From 23. February to 27. February 2009, the Dagstuhl Seminar 09091 Formal Methods in Molecular Biology was held in Schloss Dagstuhl Leibniz Center for Informatics. During the seminar, several participants presented their current research, and ongoing work and open problems were discussed. Abstracts of the presentations given during the seminar as well as abstracts of seminar results and ideas a...

Peridynamics (PD) is a continuum theory that employs a nonlocal model to describe material properties. In this context, nonlocal means that continuum points separated by a finite distance may exert force upon each other. A meshless method results when PD is discretized with material behavior approximated as a collection of interacting particles. This paper describes how PD can be implemented wi...