Nature inspires us to address the most contemporary scientific challenges. Advances in the drug delivery system at the nano/micro-scale hold promise to treat some fatal diseases in the next few decades. Scientists have discovered that the biomolecule Chlorotoxin, a naturally occurring biomaterial, can target tumor cells in the human brain with great precision. The application of Chlorotoxin can...

Molecular simulations with a large number of atoms (> 10e6) and time steps (> 10e6) require a tremendous amount of computational power, which can be provided by highly parallel machines only. This paper presents the results of our research in that area, focussing on the algorithmic aspects and the possibilities to increase the efficiency of the simulation. We identified the division of the simu...

The coupling model is reformulated using a Fokker-Planck approach to generalize the Rouse model to include time-dependent rate slowing down by entanglement coupling. The results compare favorably with data of several computer simulations. In particular, we point out the results of the normal-mode analysis of the molecular dynamics simulations of Kremer and Grest are in good agreement with the c...

We use molecular dynamics computer simulations to calculate the frequency dependence of the specific heat of a SiO2 melt. The ions interact with the BKS potential and the simulations are done in the NVE ensemble. We find that the frequency dependence of the specific heat shows qualitatively the same behavior as the one of structural quantities, in that at high frequencies a microscopic peak is ...

The antisymmetrized molecular dynamics (AMD) simulations suggest that the isospin composition of fragments produced dynamically in multifragmentation reactions is basically governed by the symmetry energy of low-density uniform nuclear matter rather than the symmetry energy for the ground-state finite nuclei. After the statistical secondary decay of the excited fragments, the symmetry energy ef...

Parallel molecular dynamics simulations were used to study the influence of pre-existing growth twin boundaries on the slip activity of bulk gold under uniaxial compression. The simulations were performed on a 3D, fully periodic simulation box at 300 K with a constant strain rate of 4×10 s. Different twin boundary interspacings from 2 nm to 16 nm were investigated. The strength of bulk nano-twi...

Steady-State Statistical SputteringModel for Extracting Depth Profiles from Molecular Dynamics Simulations of Dynamic SIMS Robert J. Paruch, Zbigniew Postawa, Andreas Wucher, and Barbara J. Garrison* Smoluchowski Institute of Physics, Jagiellonian University, Ulica Reymonta 4, 30-059 Krak ow, Poland Faculty of Physics, University of Duisburg-Essen, 47048 Duisburg, Germany Department of Chemistr...