Research highlight Posted on 14 September 2012

ICHEC is delighted to announce that Dr Nicola Varini, a member of staff at ICHEC, along with Dr Niall English of the UCD School of Chemical & Bioprocess Engineering and in collaboration with scientists at the US Sandia National Laboratories, has recently published work in the journal Energies.

Their article, entitled Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms, investigated ways of significantly speeding up classical molecular dynamics simulations run using the well-known LAMMPS software on novel computer architectures including hybrid CPU/GPU-based platforms. Having been awarded time on one of Europe's largest Tier-0 Supercomputers, CURIE, via PRACE's Type C Preparatory Access initiative, Drs Varini and English were able to show that CUDA-enabled versions of the LAMMPS MD software packages dramatically reduced the simulation times of methane hydrates. Both authors strongly acknowledge the vital role that access to ICHEC's Stoney GPU cluster played in the initial optimization and testing stages of their work.

About Methane Hydrates

Methane hydrates are the most widespread type of clathrate which has driven significant interest in their use as a resource, as a potential geohazard, their role in the global carbon cycle, and potential influence on climate change. Progress in research in these areas depends fundamentally on the availability of high-quality property data and an increased understanding of underlying physics and chemistry governing clathrate hydrates in nature.