Research Spotlight: DR. Corey Oses

Corey Oses is an assistant professor at the Department of Materials Science and Engineering. Oses’ lab, Entropy for Energy, focuses on the discovery of materials for clean and renewable energy using Aflow++ software frameworks.

Q: What is the focus of your research?

CO: “We focus on trying to predict and employ disorder in materials for energy applications. Disorder is not something that is necessarily optimized when designing materials, so we try to figure out how we can predict and leverage it to new properties, types of chemistry, and so on.”

Q:Entropy for Energy Lab is known to specialize in developing aflow++ software framework for autonomous materials analysis and discovery. What is the process of developing these frameworks?

CO: “Aflow++ is a computational software that was started by my advisor at Duke, and we have developed it at Hopkins as well. Our goal is to utilize this software to predict new materials. We develop frameworks and workflows that can automate the process of calculating and analyzing the properties of these new materials.  

Our biggest challenges are streamlining functionality, making sure that we are not “reinventing the wheel” and that we do not break any work that was previously there. We invest our time in communicating with each other to try to understand the code that came before us. To ensure that the pre-existing functions do not break, we perform tests like unit testing.

Our efforts are an investment for the future, and we hope it continues to pay off since we are indebted to the people who came before us. Therefore, we want to make open-source software so people around the world can use it. We try to make the software robust for people who don’t necessarily come with previous knowledge, like students – they give us a new perspective on how we can make things foolproof.

Another big piece of our work is making very general frameworks. We deal with high-throughput, meaning that we try to minimize human interaction. Our team goes through big sets of materials with varying chemistries and structures, and we need the frameworks to work for all kinds of scenarios and elements. Therefore, we define our parameters in such a way that things scale and generalize.”

Q. What is the impact of computational modeling on your research?

CO: “The impact of computational modeling in our research is huge. Let’s say we’re talking specifically about high-entropy materials. This is one of those types of materials that is intrinsically a computational problem since there are so many possibilities that the numbers are astronomical. We try to guide experimentalists to the right solution faster with fewer resources that otherwise would not be feasible. High entropy is so counterintuitive that things that we understood from our intuition from past materials don’t apply to these new types of materials. It requires understanding the math, performing calculations, and then looking at big spaces as big as we can (even too big for computation) where we can still hit it more effectively with computation.”

Q: How has computing changed the way we study and discover high-entropy materials?

CO: “This question is tricky since many researchers answer that we used to do more brute force before computing. They categorize materials discovery before computing as a very haphazard and random approach and how computation helps avoid this brute force of trying everything you possibly can in a lab. This is not true. In some ways, these answers put experimental work in a negative context. There is much we can learn from the ingenuity and intuition of experimentalists and it’s important to emphasize that, by construction, they are right. They make materials they know they physically have. While they may not understand why the material works the way it does, they certainly have something real.

What I think computation has added to the discussion is a sense of exploring bigger spaces and that we can use physical-based modeling predictively. As computation started to get integrated, the questions were about finding a better explanation of the behavior of a material found in a lab. You had findings that match with experimental results and make observations about why you think this is happening. Now, we want computation to lead discovery. Our work is about how we can make predictions even before researchers enter a lab, and how we can ensure that these predictions are accurate when performing experiments.”

Q. Entropy for Energy Lab has recently received funding from Space@Hopkins for the Waste-Heat Powered Hydrogen Production on Mars project. Could you share with us an overview of the research you have done/plan to carry out?

CO: “Hydrogen is an important component of our energy sector. Without hydrogen, about fifty percent of our population would perish since resources like fertilizers rely on large amounts of it. However, most of the use for hydrogen is for industrial purposes. We do not have ways to utilize it in a home, for example, since it can be explosive.

As we transition away from fossil fuels, producing hydrogen is going to be a big problem. Many researchers are thinking about how we can make industrial-level hydrogen requiring billions of dollars of infrastructure, even if it is not clean. Right now, hydrogen production is not clean at all, requiring a tremendous amount of electricity and creating emissions.

Our niche is the concept of point-of-use hydrogen. We’re not necessarily aiming to produce the most amount of hydrogen but in the most energy-efficient way. By creating energy-efficient hydrogen we can transition to household use and in the production of spaceships and aircrafts.”

Q. What inspired you to pursue a research career in material science and high entropy materials?

CO: “Mentors inspired me to pursue a career in high-entropy materials. I have had some incredibly supportive and inspiring mentors who were some of the best minds I have ever encountered in my life. I hope that the work I’m doing can do the same for future generations.”

Q. What is the impact or value of Rockfish on your research?

CO: “The impact of Rockfish on our research is huge. Our success greatly depends on Rockfish since it is our primary and only source of calculations and computing time. Without a doubt, ARCH has the best-running machines I’ve ever worked with. The people running it are super and I appreciate the small community here which enables people to be more flexible and helpful. ” 

Q. What other resources would you like ARCH to provide?

CO: “It’s not that I want ARCH to provide more resources, but that I want to figure out how to leverage the resources they already provide. I will be using Open OnDemand for my class Introduction to Computational Materials and Modeling. I appreciate the workshops ARCH provides and I want to attend more sessions since they have been very helpful. I always advertise these class sessions to my students so they go when they can”

To learn more about Entropy for Energy lab and their work, view their website here.