Aly Hoeher, VT SuN Student, Shares her Experience “Bridging the Disciplinary Gap” at an Oakridge Workshop

This past week I attended a workshop at Oak Ridge National Lab in Tennessee that focused on software called RMCProfile (RMC stands for Reverse Monte Carlo). It was a fairly small group of about 50 people, and the knowledge level ranged from the original software developers and coders, to new grad students like me, hoping to learn about an unfamiliar topic and integrate it into our research. I suspect that I was the youngest in terms of education as a first year Ph.D. student, but there were many more grad students further in their programs, postdoctoral students, neutron and x-ray beam scientists, and professors both early and late in their careers.

The participants had a range of backgrounds almost as varied as the experience level. Participants with backgrounds in physics and chemistry were more common, but not exclusive. There were several people with backgrounds in material science engineering, and I was pleasantly surprised to find that I wasn’t a lone geologist in the crowd. It was a small, but diverse group of people that came together to discuss an interdisciplinary technique with a broad variety of applications.

The one thing that we all have in common is an interest in modeling of atomic and chemical structures. RMCProfile is a powerful method used to model scattering patterns that are produced when a neutron beam or x-ray beam interacts with your sample of interest. The goal for many of these experiments is to develop an atomic structural model of your sample. There are many ways to work with these scattering patterns and RMCProfile is one that is still very much being developed and expanded.

Part of the workshop was focused on performing a tutorial and learning the basic use of RMCPofile, as well as some time spent on more advanced integration techniques. A significant amount of the workshop was also dedicated to talks and posters. Different participants from different backgrounds explained their research and how they hope to integrate this software modeling into their analysis.

Right now this software is still at its beginning stages with a lot of room for further development. Indeed a few hours of the workshop were dedicated to discussion of improvements of the software. It will become more user friendly, more versatile, and hopefully it will also become more well known. It can be used for modeling and examining structures of nanoparticles and amorphous materials, mapping displacements, examining spin factors in magnetic materials, electrochemical properties, elemental absorption, and many other questions that involve atomic structures of materials.

The software in itself could almost be called interdisciplinary for the same reason it has an advantage over other modeling software. It can integrate different types of datasets that are collected to measure atomic structures. RMCProfile can combine data from electron diffraction, raman spectroscopy, x-ray absorption spectroscopy, total x-ray scattering, and bragg x-ray diffraction all together to produce a model if one type of data set doesn’t fully answer your question.

It was a refreshing experience to spend three days surrounded by people from a variety of backgrounds that were brought together by a specific goal. I hope that as they continue to build and develop this software, they will continue to introduce aspects that make it valuable for a diverse background of users.

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