Medium action
Space is not empty.
In fact, even in the space that separates solar systems, space is filled with molecules, atoms, ions, and dust collectively called the interstellar medium (ISM). And these things are conducting some very interesting chemical activity.
Ion-molecule reactions are dominant among these reactions. Zhibo Yang, a post-doctoral researcher at the University of Colorado, Boulder, and his colleagues are using the Abe supercomputer at the National Center for Supercomputing Applications, via TeraGrid, to study reactions involving negative ions.
"Positive ions have been relatively well studied," Yang said. "But negative ions have only recently been detected in the ISM."
More than 160 types of molecules have been detected in the ISM. And evidence is mounting, he said, in support of the existence of large organic molecules such as polycyclic aromatic hydrocarbons. But little is known about the chemical origins of these molecules. A complete understanding of the evolution and interconversion of different types of molecules in the ISM will require detailed data on the chemical and physical processes occurring throughout space.
Yang's team is looking at the reaction between ions and neutrals by measuring the rate constants of these reactions and the mass to charge ratio of the negative ions using mass spectrometry. But mass spectrometry yields no information regarding the ion structure. To get information about the structures and energies and to understand their reactivity requires calculations. Very large calculations.
"In principle, some small calculations can be run on our PCs, but for the large calculations we can not affordably carry them out on our PCs. Also, our PCs do not have enough memory, they crash with the large calculations," Yang explained. "The typical calculation will last for 12 hours on our PC but we can do the same calculation on Abe in about two to three hours."
So far, the group has completed both experimental and theoretical studies of reactions between atomic molecules (i.e., hydrogen, nitrogen, and oxygen) and anions (i.e., carbon chain anions and some typical molecular anions). Five oral presentations have been made at international and domestic conferences and six papers were published in 2010, in the Journal of the American Chemical Society, the Astrophysical Journal, and in Physical Chemistry Chemical Physics.
While the team does do some experimental work, Yang said the low temperatures of the ISM and the diverse pressures usually cannot be replicated in a laboratory setting. In a computer simulation, however, researchers can easily set the temperature and pressure. The simulations verify experimental results, and the team's computational work can also help predict the possibility of undiscovered species. They are also providing insight into fundamental science that could help scientists understand other related reactions.
There are other scientists who are doing modeling, Yang explained, and they want to use the reactions with rate constants in their models. Rate constants are important for astrochemical modeling to establish the reaction networks among species in the ISM. If they can determine when reactions occurred, eventually scientists can predict the evolution of the universe.
A version of this article first appeared on the NCSA website.
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