Harvesting graphics power for MD simulations

Modeling Nanocomposites for Molecular Dynamics (md) Simulations

Interparticle Forces for Dem by Md Simulations

One of the ingredients in Granular Dynamics (or DEM) is a description of interparticle forces. In this paper the effect of surface roughness on Hamaker and liquid bridge interactions is investigated. Three different models are used (excluded volume, stochastic roughness and explicit asperities). In general, the latter two give similar results. Roughness decreases interactions up to several orde...

Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations

Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...

Large scale MD simulations of nucleation

We present preliminary results from large scale molecular dynamics (MD) simulations of homogenous vapor to liquid nucleation. The simulations contain between one and eight billion LennardJones atoms and were run for up to 56 million time-steps. The large particle numbers (over 104 times larger than previous simulations, see e.g. [2]) have several advantages: i) Resolving and quantifying nucleat...

3D Graphics Benchmarks for Low-Power Architectures

Currently, there is much interest in wireless 3D graphics applications, in particular games. Since current 3D graphics accelerators consume too much power to be employed in mobile computing devices, several companies and universities have started to develop low-power 3D graphics accelerators. However, to the best of our knowledge, there is no publicly available benchmark suite appropriate for e...