That project is still ongoing, and results are not in yet. Part of the reason, says Biddy, is that she took on four projects during her practicum. “In retrospect, it probably wasn’t realistic to expect to finish them all,” she admits.
But one problem that did have an
immediate payoff was her participation
with SNL scientist Marcus Martin
(a former DOE CSGF fellow) to
predict the vapor pressures and heats of
vaporization for acetone and butyramide
under specific conditions that mimic
those of industrial applications. The
project was part of an international
contest called the Industrial Fluid
Properties Simulation Challenge.
“I was lucky to be able to work on another project that fits with my thesis work in that it looks at the industrial relevance for modeling simulations,” says Biddy.
The contest involved groups of scientists in research laboratories around the world who were asked to develop simulation methods to predict physical properties of defined chemical agents. Working separately, scientists at the National Institute of Standards and Technology (NIST) and Dow Chemical, the contest’s sponsors, made experimental measurements of the properties, which were then used to judge the contestants’ predictions.
“Mary instigated the project and quickly came up to speed using a new (to her) simulation code called Towhee, a publicly available software program that uses Monte Carlo simulation to predict complex chemical systems,” says Martin. “I added a few new features to enable us to pursue this research. We then divided up the simulation work as I did one of the molecules while Mary did the other. We managed to take second prize. Not bad for six weeks of work.”
Biddy and Martin received their award and a cash prize at a special ceremony during the American Institute of Chemical Engineers annual meeting in 2004.
Martin and Biddy published their results in a paper titled “Monte Carlo Molecular Simulation Predictions for the Heat of Vaporization of Acetone and Butyramide," in the journal Fluid Phase Equilibria.
“It was challenging to work on a truly difficult real-world problem and to be exposed to the whole broader world of molecular modeling,” says Biddy. “It helped me to realize that there are scientists who think about problems in a really different way than I have learned in my graduate training. It gave me a lot to think about when I start applying for jobs.”
