Computational Potency to Model Engineering Solutions

What does one do when faced with an engineering dilemma underpinned by the fundamental science of material properties? In the past, the only answer was to hypothesize a direction for scientific experimentation that might bring one closer to an engineering solution, then design experiments to test the hypothesis. Hypothesize, test, evaluate outcome, repeat. And repeat and repeat, unless one was extremely brilliant or extremely fortunate.

But what if the engineering solution holds a key to improving a crisis such as the one facing our nation and the world in the area of renewable energy and climate change? The question then becomes, “is there a faster way to do this, by predicting the best course for experimentation?” A Sandia Truman Postdoctoral Fellow* believes that better way involves modeling of chemical structure-property relationships of materials through Ab Initio Molecular Dynamics.

Sandia offers this early-career investigator the opportunity to “collaborate with very capable experimentalists” to potentially “design materials that actually get used.” For example, the Sandia solar-thermal tower employs a molten salt to store thermal energy from sunlight, later releasing it to drive a mechanical engine that turns an electrical generator, thus converting sunlight to electricity. The salt can be heated to 600 °C, but problematically, above that temperature, the salt decomposes, losing its chemical structure. Additionally, the salt remains liquid — and thus able to flow through the system’s pipes — only above 100 °C. This means that to prevent the salt from solidifying within the system’s pipes, it must be heated to the boiling point of water at night. This consumes energy, unnecessarily. What if a salt could be found that remained liquid at room temperature, requiring minimal heating to remain fluid, and one that could also sustain temperatures of 1000 °C without decomposing, thereby absorbing the maximum amount of solar thermal energy available at the top of the solar tower? Such a material would greatly increase the energy efficiency of the solar-to-electricity energy transformation.

To an experimentalist, this is a thoroughly daunting task. But with computational modeling, this Truman Fellow can attempt to predict desired properties directly from chemical structural, bonding and quantum considerations. Bridging statistical mechanics and quantum chemistry, this is a young field, and the type of computational power necessary to perform such calculations has only been available to academics for about a decade. There are but a handful of research groups with the wherewithal and knowhow necessary to fruitfully pursue this type of bottom-up computational design of materials. With a broad swath of pre- and post-doctoral academic research experience, this Truman Fellow is among a small group of uniquely qualified designers.

The opportunity to collaborate with experimentalists has played a major role in his contentment about his research, and that positive energy has translated into the acceptance by UCLA of this young researcher’s proposal to present a threemonth computer design workshop in spring 2011. With Sandia’s “great opportunities for collaboration,” and its “great facilities and the freedom to use them,” he is currently conceptualizing a proposal in photocatalysis that could benefit efforts to economically produce molecular hydrogen from water, and to engineer a photocatalyzed reaction for approaching the issue of carbon dioxide activation to carbon monoxide for liquid fuels synthesis.

*The President Harry S. Truman Fellowship is a special category of postdoctoral Sandia LDRD fellowship established in honor of the late U.S. president.

SAND 2009‐8418P: For more information, contact This e-mail address is being protected from spambots. You need JavaScript enabled to view it at Sandia National Laboratory.