(6cm) Computational Design of Functional Materials and Their Interfaces

One of the greatest challenge that engineers currently face is to design new materials with enhanced properties for targeted applications. To efficiently realize this aim, we must precisely understand and control the structure-property relationship of materials at the atomic level. My goal is to take part in this material design challenge by using computational techniques to not just interpret experimental findings, but also serve as a guide towards important discoveries.

As a postdoctoral researcher, I have gained experience in a wide range of computational surface science and catalysis methods, as well as tackling problems related to soft matter. For example, I built computational models to predict the interfacial orientation of liquid crystals on solid surfaces. Through high-throughput screening applications, these models have been successfully implemented to design liquid crystal-based chemoresponsive systems that can detect various chemical analytes selectively down to the parts per billion level. I have also developed computational frameworks to identify catalytic active sites, calculate diffusivity, and explore catalytic reaction networks in an automated fashion which allows one to easily investigate realistic model systems with high complexity.

In the future, I plan on designing materials to solve problems where the solid-liquid interface plays a key role. Specifically, I will focus on computationally predicting surface modifications to (i) alter solid-liquid interactions, (ii) increase the stability, activity, and selectivity of catalysts, and (iii) improve the stability and cyclability of electrochemical storage systems.

Teaching Interests:

I passionately believe that the inclusion of state-of-the-art research findings in teaching is one of the best ways to foster an engineering mindset, as well as promote and maintain the curiosity and open-mindedness of students to novel ideas. Integrating research with teaching allows students to develop self-motivation and drive to search for new interesting problems and potential solutions on their own. For this reason, I would like to develop undergraduate and graduate level electives involving the use of computer simulations which are close to my own research interests. Additionally, I will teach most chemical engineering courses due to my chemical engineering background.