This award facilitates scientific research using the large, new, computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois in 2011. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and the vendor technical team.
The project involves the porting of two established chemistry code suites, GAMESS and NWChem, to Blue Waters and preparing them for simulations in the general areas of (i) the molecular dynamics of water, (ii) aerosols in the atmosphere, (iii) dendrimer-ligand binding. The award will enable the project team to test whether, for these three types of science problem, the numerical codes can scale to a sufficient fraction of Blue Waters that it becomes reasonable to pursue them on Blue Waters or whether it would be more cost-effective to address these scientific challenges on more general computing systems.
The target problems involve the simulation of a cluster of 64 water molecules in order to study the structure and properties of liquid water; the simulation of aerosol clusters such as a nitric acid molecule and five or more water molecules, to determine the critical cluster size, chemical properties, condensation and evaporation rates, and compositions required to start droplet condensation; and a simulation of dendrimer-ligand binding.
A better understanding of the detailed behavior of water at the molecular level and of the formation of atmospheric aerosol condensation nuclei will find application in a number of areas of science and engineering. GAMESS and NWChem are used by a number of research groups so porting them to Blue Waters may make it possible for other researchers to take advantage of this resource. The project team is led by a member of a demographic group that is under-represented in the chemical sciences.
