Amanda Barnard: using big data at the nanoscale

By Jade Holt on December 22, 2015

Amanda Barnard is an OCE Science Leader and head of the CSIRO Virtual Nanoscience Laboratory where she leads a multidisciplinary team of scientists. After publishing her topical review on the challenges in modelling nanoparticles for drug delivery in JPCM, she was kind enough to let us ask her a few questions about her other research projects.

What research projects are you and your group currently working on?

My group primarily comprises of developers and young theoretical and computational scientists applying our new algorithms, tools and software packages to projects related to nanomedicine, catalysis, composites and coatings. In collaboration with experimentalists, these projects aim to predict ways that nanoscale materials can be used to improve performance, using mathematical modeling, simulation and data-driven methods.

We’ve made contributions to understanding the role of nanoparticle shape in determining a variety of structure/property relationships; the impact changing the thermochemical surroundings has upon the structure and stability of different nanomaterials; and the development of sustainable nanotechnology, predicting environmental impacts and potential hazards.

Example of a heterogenous, facet-dependent surface electrostatic potential for a diamond nanoparticle, calculated using density functional tight binding. © IOP Publishing Ltd 2016.

What motivated you to pursue this field of research?

Originally I was attracted to theoretical condensed matter physics, as I like the combination of mathematical and computational aspects, as well as exploring the fascinating relationship between the structure and properties of materials. Nanoscience in particular drew my attention as (at the time I was choosing my field of research) it seemed like there was more opportunity for big discoveries. The terrain seems more “uncharted” and fundamental aspects of nanoscience, as well as the many ways nanotechnology can (and will) enrich our lives, captivated me. It still does.

Where do you think the field is heading?

Much of our current work uses data-driven methods, and we feel this is a sign of things to come. Regardless of the nanomaterial or the application domain, the structural complexity and the persistent polydispersity observed in experimental samples needs to be incorporated into “virtual experiments” if we are to progress the field. Big data offers us a new and realistic ways of doing this, based on high-throughput automation, significant investment in high performance computing hardware, and recent innovations in the field of data science.

What do you find to be the most rewarding aspect of your job?

Developing new digital platforms with my staff: making software and tools that others can use, and seeing those tools enable the imagination and ingenuity of others.

What advice would give to young scientists?

Be generous. It takes time and dedication to generate scientific results, but hording them like they are treasure benefits no one in the long run; least of all yourself. When someone shares their science with you, reciprocate. When someone asks for your help, give it.

Yes, sometimes I have generously given my time and resources to a potential (or existing) collaborator only to receive silence in return, but most often I have benefitted from being scientifically generous. Willingness to trust my fellow scientists and share my knowledge, resources and results has expanded by network of colleagues and collaborators, enriched my profile and increased my productivity.

What would you say to a student who wanted to shape her or his future with a career in science?

Be willing to be flexible, and take advantage of the versatility a science career can offer. This is a rapidly changing and exciting area to be in, but it can be frustrating if you dwell on how things “should be” or how you thought they would be when you were completing your degree. Many of us had plans for our futures while we were studying, but in many cases the scientific, technical and economic landscape has changed since then. Don’t let yourself be restricted by trying to conform to a historical ideal – be ready to embrace these changes and take advantages of the opportunities they bring. Your future may be different from the one you expected, but a science career is one of the few that can continually exceed your expectations (if you let it).

This work is licensed under a Creative Commons Attribution 3.0 Unported License.

Photograph provided and copyright Amanda Barnard.

Image in post: Amanda S Barnard 2016 J. Phys.: Condens. Matter 28 023002. Copyright IOP Publishing Ltd 2016.