Our research interests lie in the energy field with the aim of discovering new materials to achieve more energy-efficient and cost-effective energy-related processes such as separations, energy storage, etc. Reducing energy consumption, cost, and CO2 emissions of many energy-related processes is currently one of the most prominent challenges. Recently, porous materials including zeolites, zeolitic imidazolate frameworks (ZIFs), metal-organic frameworks (MOFs), graphene-based materials, etc. have become of great interest to the scientific community for their potential in energy-related applications. Can we operate these processes with better energy efficiencies and at lower costs?
To achieve this, discovering new materials is essential. The total number of possible material candidates, however, is hypothetically infinite. For instance, MOFs are highly tunable; one can design an optimal material by having the right combination of chemical compositions and structural topologies. This scheme is illustrated in Figure 1.
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.
A. Methodology Development
A key research direction of our research group is to develop the methodology required to analyze the materials for the various applications. We have the following ongoing projects.
Project lead: Archit Datar
Project lead: Eun Hyun Cho
B. Discovery and Design of Materials
We are also interested in large-scale screening of materials for specific applications. In this regard, we have the following ongoing projects.
Project lead: Qiang Lyu
Project lead: Changlong Zou
Project lead: Andrew Deng
Project lead: Shreyas Sudhaman
5. Separation of CO2/CO using Nanoporous Materials to Facilitate the Production of Efficient Cost-Effective Energy Sources
Project lead: Zahra Amin
C. Other directions
These are some of the other directions we are currently working on. The following are two of them.
1. Superalignment of nano-objects in solution
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.
Adopted from Su et al. (2019).1
(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.
2. Understanding the surface of amine-grafted catalysts
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.
Adopted from Deshpande et al. (2019).1
(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.