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Massively-parallel Molecular Simulation Studies of Nano-scale Crystal Formation

Principal Investigator: Niall English, School of Chemistry and Bioprocess Engineering
University College of Dublin (Ireland)
HPC Platform: JUQUEEN of JSC

The challenge of understanding how ice and gas hydrates form, especially at the molecular level, represents one of Nature’s most elusive mysteries. Concretely, such a knowledge of nucleation mechanisms may allow for the development of anti-nucleation agents to prevent the unwanted formation of ice or gas hydrates in gas pipelines, a major industrial goal of ‘flow assurance’. To this end, large-scale computer simulations of the formation of nano-scale crystallites were performed on high performance computing systems at FZ Jülich to observe such events on the molecular level. A particular, historic problem with smaller solid-liquid or supercooled systems is that they were hampered by the ‘tyranny’ of small system size.

The use of truly massive molecular systems at FZ Jülich has allowed a team of researchers under leadership of Dr. Niall English of the School of Chemistry and Bioprocess Engineering of UCD (University College of Dublin, Ireland), for the simulation of much larger systems without any ‘distortion’ in the results. Mechanisms for the formation of ice and gas hydrate nano-sized crystals have been established. The project was made possible through the Partnership for Advanced Computing in Europe (PRACE).

Massively-parallel molecular simulation studies of nano-scale crystal formation Nano-scale crystal of methane hydrate which formed at a large-scale interface of water and methane.
Copyright: © University College of Dublin, Ireland

Scientific Contact:

Dr. Niall English
School of Chemistry and Bioprocess Engineering
University College of Dublin (UCD)
Belfield, Dublin 4/Ireland

February 2014