Our group strives to use and develop computational approaches to accelerate the discovery of new materials to achieve more energy-efficient and cost-effective energy-related processes (e.g., separations, energy storage, and catalysis). Computational approaches allow us to efficiently and accurately study a large number of materials to identify the most promising ones, as well as provide a better atomic-level understanding of material properties, thereby accelerating the development of the new materials. In addition, to facilitate materials discovery, we aim to collaborate with researchers from different fields such as materials synthesis/characterization, process engineering, quantum chemistry, etc., to synergistically push forward the field of material development. There are three main directions:
A. Discovery and Design of Materials
We are also interested in large-scale screening of materials for specific applications. In this regard, we have several ongoing projects, such as
B. Methodology Development
A key research direction of our research group is to develop the methodology required to analyze the materials for the various applications. In this regard, we have several ongoing projects, such as
These are some of the other directions we are currently working on. The following are two of them, as examples.
Manipulating nanomaterials to form an ordered superstructure in a dilute solution phase is important to applications such as lithography and nanorobotics. In this project, we explore a new concept for achieving highly ordered nano-objects in a dilute system via the synergistic effects of excellent solvation and appropriate constraints on rotational motion.
Selected publication:
(1) Su, C.-Y.; Lyu, Q.; Kang, D.-Y.; Yang, Z.-H.; Lam, C. H.; Chen, Y.-H.; Lo, S.-C.; Hua, C.-C.; Lin, L.-C. Hexagonal Superalignment of Nano-Objects with Tunable Separation in a Dilute and Spacer-Free Solution. Phys. Rev. Lett. 2019, 123 (23), 238002.
This is a collaborated effort with Dr. Nicholas Brunelli at OSU. Glucose ismomerization to fructose is an important reaction as fructose can be converted to 5-hydroxymethyl furfural (HMF), an important intermediate for the production of bio-based renewable plastics, bio-based fuels, or bio-based fuel additives. In this direction, we employ molecular dynamics simulations to explore the effect of the functional groups on these catalysts.
Selected publications:
(1) Deshpande, N.; Cho, E. H.; Spanos, A. P.; Lin, L.-C.; Brunelli, N. A. Tuning Molecular Structure of Tertiary Amine Catalysts for Glucose Isomerization. J. Catal. 2019, 372, 119–127.
(2) Deshpande, N.; Pattanaik, L.; Whitaker, M. R.; Yang, C.-T.; Lin, L.-C.; Brunelli, N. A. Selectively Converting Glucose to Fructose Using Immobilized Tertiary Amines. J. Catal. 2017, 353, 205–210.
