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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. 


Figure 1. Scheme for computational material discovery. The framework images are taken from ChemTube 3D  and the computer cluster image is taken from the Ohio Supercomputer Center (OSC).  

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. 

1. Characterization of Metal-Organic Frameworks (MOFs)

Project lead: Archit Datar

2. Force field development

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. 

1. Exploring and Designing Nanoporous Materials as Reverse Osmosis Membranes for Water Desalination

Project lead: Qiang Lyu

2. Rational design of zeolite nanosheets for ethanol extraction

Project lead: Changlong Zou

3. Investigation of mobile carriers in facilitated transport membranes for carbon capture

Project lead: Andrew Deng

4. Hybrid absorption-adsorption process for CO2 capture

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

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.

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

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.