Customer Interview
As a research chemist, Rice uses computational chemistry methods to solve complex problems
Name: Dr. Betsy M. Rice, Research Chemist
Q: Name a project that incorporated the ARL MSRC’s high performance computers?
A: I have been involved in several projects, most geared toward developing
the capability to predict properties associated with performance and vulnerability
of explosives using standard computational chemistry methodologies. Within
the energetic materials community, my most visible project was my work that helped
predict properties of energetic materials that are related to performance and
impact sensitivities for the purpose of screening candidate materials. As a
result of that project, I will receive an Army R&D Achievement Award in
November at the Army Science Conference.
Q: That project's impact on DoD?
A: Before this work, the only way candidate materials could be screened was through
synthesis and experimentation to produce the data necessary to assess performance.
Such a time- and resource-consuming procedure is inefficient, expensive and wasteful
when applied to poor candidate materials. The development of these tools has
obviated the requirement for the synthesis and testing for probable poor performers,
thus allowing time and resources to be expended on the most promising materials.
Q: What was the project’s objective?
A: To develop the capability to
predict properties associated with performance and vulnerability of an explosive
using quantum mechanical calculations for an isolated molecule.
Q: What was the methodology?
A: Quantum mechanical calculations; specifically, density functional theory.
Q: What hardware at the MSRC did you use?
A: Sun, IBM and SGIs systems.
Q: How many computer hours did you use?
A: Tens of thousands of computer hours.
Q: Did you use the Sci Vis Lab?
A: Yes.
Q: Which personnel assisted you?
A: Jennifer Hare, Steve Thompson, Jeff Robinson, George Petit, Phil Matthews,
Denice Brown, Jerry Clarke, John Vines, Randy Schauer, Michele Andrews, Bob
Cromp, Tom Kendall, Bill Wells, Sharon Amerg–you name it, I have asked
for their help at one time or another. I am not very timid when it comes
to utilizing the Helpdesk, but Jennifer is the one who interacted most closely with me on
the science.
Q: What has been the highlight of your career?
A: Getting hired at the Army Research Laboratory. I love working at the lab,
I love my job, I love the Army and I think the people with whom I work with are
simply the best. We have a clear mission, management supports us in what we are
doing (and notably they always have supported our work, even before theoretical
chemistry had truly demonstrated its utility), we are working on important problems,
we have top-notch computational facilities, and our people are dedicated, honorable,
and quite fun loving. Working at the lab has been the one of the best experiences
of my life!
Q: What project are you working on now?
A: Extension of this work, except the quantum mechanical calculations are
not performed on a single molecule but rather in the condensed phase—this is
to see changes in the electrostatic potentials of the molecules when in a crystal
field. It has only been recently that advances in computational architectures
had allowed these large-scale calculations. Also, I am heavily involved in a
CHSSI project in which we are parallelizing ab initio crystal prediction codes—an
emerging computational method to aid in prediction on another key indicator
of performance of an explosive, its crystal density.
Q: Do you have any hobbies?
A: Cooking, with special emphasis on cookies. I sort of developed
that expertise through my extensive interactions with MSRC Helpdesk. How?
Well, it is only through their help that I have been able to overcome computational problems
that otherwise would have stopped my work dead in its tracks. Since I am fairly computationally
illiterate other than simple vanilla programming in FORTRAN, there is not
much I can do to “pay them back” in any capacity, other than send
high praises to their bosses, suggesting that they get raises, and bake them
cookies. So I do both. They are certainly worth the effort.