As a theoretical chemist, Jin Qian builds “virtual universes” that help predict what experimental chemists will see in their research. She focuses on water formation, a theme that carries through to one of her hobbies, which she is sharing with us in this month’s postdoc profile.
What path led you to the ALS?
I did my PhD in theoretical and computational chemistry at Caltech with Dr. William Goddard. The computational work has a wide range of applications: mechanical properties of materials, biological systems, catalysis, etc. The main theme is to use computational tools such as density functional theory (DFT), kinetic modelling, and molecular dynamics (MD) to create a virtual universe in silico that can predict what is going to happen in the real physical world. Theory can be a very powerful tool in itself, but without consistent learning, feedback, and validation from the experimental part, the theory could deviate from the physical reality. That is why we seek close collaborations with experimentalists such as the ones at the ALS. In the last year of my PhD, we started to collaborate with Dr. Ethan Crumlin, and now he’s become my advisor. Currently I’m also working with Dr. David Prendergast at the Molecular Foundry, who’s my theory advisor. So, my job is to bridge this physical world and the virtual world.
What are you working on now?
I use theoretical tools that let me predict what my experimental peers are going to observe in their experiments. Synchrotron facilities, especially the ALS, are very powerful. They provide high brightness and high-resolution x-rays to cutting-edge characterization instruments that reveal new material and chemical insights. But, these facilities are not your common lab facilities. They’re resource heavy. So, it would be nice to create a virtual version of these facilities to provide fundamental electronic and atomic level knowledge, as well as to expand what can be experimentally achieved through a digital, more economic, way. This is where I come in. In my collaborations with ALS people, I’m focusing on spectroscopy and using it to understand catalysis and interfaces for energy conversion/storage systems.
How is recent shutdown affecting your work?
Unfortunately, a lot of these experiments are paused during the shutdown, so we don’t have new experimental data, but the computational effort is less affected thanks to all the staff working behind the scenes at National Energy Research Scientific Computing Center (NERSC) and the Molecular Foundry. I would also like to play my part in advancing science during this special time. I am providing an online theory workshop to my experimental group at the ALS, so they get more exposure to the microscopic point of view. The atomic interactions that we theorists see are orders of magnitude smaller in length scale and significantly faster in time scale than the macroscopic observations in experiments. I hope the workshop during the shutdown period provides extra perspective, empowers my experimental friends with another tool, and helps them predict what they are going to see.
What are some of your goals for the future?
For my academic goals, I would like to become a faculty or a national lab scientist one day. I enjoy doing science and I enjoy collaborating with so many smart people around me. We share a lot of interests—I saw at the lunch table that we can always find somebody who’s interested in the same type of TV shows or same type of science fiction. And I find this kind of inclusive environment extremely appealing.
Speaking of interests, what do you like to do in your free time?
I’m a very enthusiastic classical music lover, and I’m a pianist myself. I try to give public recitals each year. I performed in Houston at Rice University, where I did my undergrad, and at Caltech during grad school, but I don’t put it on my CV, so none of my advisors know that I play the piano. It’s always a surprise.
I have a lot of favorite pieces, but one that I hope would entertain people during the shutdown is a Ravel piece, “Jeux d’eau.” Translating from French, it’s “Playing with Water.” Sometimes, the description of this piece is “a river god laughing as the water tickles him”. I found this piece really interesting because it is inspired by the sound of water. Throughout the piece, you will hear sprays of water, the sparkles, the cascades, the brooks, the streams, basically all forms of water. And, the nerdy thing about it is that one motif in my work is actually studying water formation and initiation on catalysis surfaces.