(2js) Bring First Principles Towards Continuum: Multiscale Computational Chemistry in Fluids and Materials for Future Sustainable Energy Landscape

The grand challenge for energy today involves renewable energy conversion and storage, clean power generation, and sustainable transportation. One of the major sources of energies and materials in human daily life are produced by chemical reactions. The understanding of a chemical system is usually driven by experiments, and it is supported by theory and computations which provide intuitions at the detailed level. A long-standing problem is that theoretical computations tend to focus on molecular level but cannot cover the entire spectrum of spatial and temporal scales; while experiments are usually approached at a macroscopic perception yet cannot focus on a detailed level. Recent advances in computational chemistry provide potential solutions to this problem. In particular, the achievement in exploiting graphical processing units (GPUs) to solve the electronic Schrodinger equation pave the way for unprecedently fast ab initio simulations with access to larger spatial and longer temporal scales.

Viewing from a broader scope, one of the ultimate goals is to merge the borders of engineering disciplines with fundamental physical and chemical science. I am well-suited to achieve this goal. As a scientist deeply trained in mechanical engineering at the doctoral level and enriched in theoretical and computational chemistry during postdoctoral study, I am ready to position myself as a future leader who brings two fields closer to each other. My research goal is to create a new paradigm centered on computational engineering with crossing areas of computational chemistry, fluid mechanics, and materials science for future sustainable energy landscape. I will build a multidisciplinary, application driven, fundamental science focused research group which connects atomic/molecular scale computational chemistry with sustainable fuel design, machine learning, and meso- and macroscale modeling of energy harvesting materials. Specifically, I am proposing two major research themes in this presentation:

1) Combining high-throughput, fast ab initio computational chemistry with sustainable biofuel design, computational fluid dynamics, and machine learning.

2) Developing and applying mesoscale computational modeling methods to study mechanics-chemistry interaction of energy harvesting materials and their mechanical behavior at macroscale.

Teaching Interests

My teaching philosophy centers around cultivating student with scientific intuition and critical thinking. I believe that a good scientist or engineer is not only equipped with a broad range of core engineering-physics principles, but also possesses a developed scientific intuition. In classrooms, I like to encourage students to “visualize” the physics behind scientific principles, instead of teaching formulas and derivations alone, and gradually develop their intuition. Critical thinking is essential to scientific breakthroughs and innovation. Most revolutionary advancements in science are not achieved by incrementally improving an existing theory, but instead by proving it wrong. In my classroom, I will encourage students to think beyond the textbook, and establish their independent and critical thinking. This can be achieved by inspiring students with critical questions on classic theories and engineering problems, and also by encouraging students to engage in discussions in and outside of class. The teaching philosophy of mine evolves as teaching experience accumulates throughout my academic career. As a TA during my graduate study, I had the opportunity to offer guest lectures, during when I tried to encourage students to consider the physics intuition behind the species transport phenomena in flames. During problem sessions and office hours, I encouraged students to raise critical questions not only on problem sets, but also on other aspects of the course such as the validity and limitations of well-known theories.

As of teaching interests, I would love to teach both undergraduate and graduate-level courses related to thermodynamics, fluid mechanics, heat and mass transfer, quantum chemistry, and chemical kinetics. I would also endeavor to design new courses to complement the existing curriculum of the department/school. For example, I am interested in developing a new graduate-level course named Gas-phase Molecular Theory and Modeling, which combines physical gas dynamics, chemical kinetics, reaction rate theory, with practical ab initio computations.