(7cf) First-Principles Study for Detailed Understanding of Nanoporous Materials | AIChE

(7cf) First-Principles Study for Detailed Understanding of Nanoporous Materials


Howe, J. D. - Presenter, Georgia Institute of Technology
Research Interests:

1. Detailed understanding of adsorption phenomena within nanoporous materials

Nanoporous materials such as metal-organic frameworks have drawn interest for potential applications in areas such as gas separations, catalysis, and chemical sensing for their high crystallinity, large adsorption surface areas, and chemical customizability. These materials can possess highly specialized chemistry, and the variety of materials and applications creates a need for deep understanding of the interactions of adsorbates with these materials in order to identify materials suited to these applications. This has been an area of substantial interest, but the wide variety of potential applications and the constant discovery of new materials leaves much work remaining to be done in this area. I propose to use electronic structure methods including density functional theory to characterize the interactions of adsorbates with new materials to both establish fundamental understanding and identify materials for applications of interest. Within this area, there is great potential for work with experimental collaborators in identifying, characterizing, and understanding emergent materials of interest.

2. Unique adsorption phenomena at sites of reduced symmetry in complex porous materials

Much of the focus on nanoporous materials to date has focused on adsorption to the internal surfaces of these materials, yet the small particle size of many materials results in the external surfaces contributing a non-negligible percentage of the total adsorption surface area. Additionally, defects within these crystals will exist, interrupting the perfect crystallinity on which most theory efforts have focused. Both of these traits break the symmetry of the bulk crystal, creating unique sites for adsorption interactions not present in the perfect crystalline bulk. In addition to understanding adsorption in the ideal bulk, it is important to understand unique adsorption phenomena at or near these features with reduced symmetry. I propose to study the character and interactions present at these reduced symmetry sites for understanding both how they affect the overall stability of these materials as well as the potential to exploit special electronic properties at these sites for potential applications.

3. Increasing stability of metal-organic frameworks and maintaining chemistry under application conditions

A key challenge that exists for metal-organic frameworks in many applications is the potential for these materials to degrade. Often applications involve exposure to elevated temperatures, moisture, and trace impurities, all of which can cause degradation in metal-organic frameworks. Surfaces and defects have been identified as sites key to the stability or degradation of these materials. I propose detailed study of protection and modification of vulnerable surface and defect sites in order to improve their process stability, maintain relevant chemical properties for applications of interest, and improve their potential to interface with other materials.

Teaching Interests:

Courses: Statistical Mechanics/Thermodynamics, Transport Phenomena, Classical Thermodynamics, Reaction Engineering/Kinetics, Mass Balances, Molecular Simulations, Solid State Physics.

General: I have particular interest in the incorporation of active learning and promotion of metacognitive processes in students. I plan to work on integration of these concepts within traditional chemical engineering pedagogical approaches as well as in the restructuring of education to strongly promote deep, critical thinking and learning.