(7ia) Computational Design and Discovery of Materials

The technological advances that will address the grand challenges of our generation share the same physical basis: materials. Advanced materials enable water purification, drugs to be delivered with precision, industrial catalytic and separation processes to take place efficiently, the capture of toxic compounds; advanced materials have and will continue to impact our standard of living. Computer simulations enable faster discovery and informed design of materials, guiding experimental efforts towards promising structure candidates and therefore saving resources and efforts. For example, large scale high-throughput screening of materials allows for identification of promising candidates for targeted applications and for a bird’s-eye view of the material landscape, revealing structure-property relationships unavailable to small scale studies. On the other hand, using enhanced sampling techniques to model self-assembly provides fundamental understanding that can address the synthetic viability of a material in particular conditions. Further, it can give insights into conditions necessary to exploit or avoid particular physical properties. When used in concert, these computational techniques allow for the in silico discovery and design of materials.

Teaching Interests:

During the 5^th year of my PhD I took part in the Teaching Apprenticeship Program at Northwestern University which allowed me to teach half of the separations course under the supervision of Professor Linda Broadbelt. I was also a teaching assistant for various courses: mass transport, molecular simulations, and separations. Additionally, I taught a summer algebra class to incoming high school students who speak English as a second language. I also tutored high school students from Evanston, IL in science and math. Lastly, I have mentored graduate and undergraduate students during my PhD and postdoc.

Research Experience:

During my PhD, I developed algorithms to quickly and accurately assess the performance of porous materials in energy-related applications: hydrogen storage, methane storage, and xenon-krypton separations. I produced a code which generates crystalline structures for a topologically-diverse database. Working with experimental collaborators, we were able to synthesize promising candidates of a rare topology. The studies led directly to the discovery of new materials and structure-property relations that will guide future synthetic efforts. Additionally, I used ab initio methods to calculated binding energies of hydrogen and solvent molecules onto open metal sites. As a postdoc, I have led efforts to produce a new software package, Software Suite for Advanced General Ensemble Simulations (SSAGES), that implements enhanced sampling techniques for molecular dynamics simulations. I used these enhanced sampling techniques to elucidate the self-assembly process of a metal-organic framework, MOF-5. I have also performed atomistic molecular dynamics simulations to investigate ion transport in diblock copolymer systems.

Future Direction:

As faculty, my research efforts will focus on targeted design of materials for engineering applications. Specifically, my first efforts will focus on the design of porous materials (metal-organic frameworks, porous cages, porous liquids, etc.) for applications dealing with water (desalination, water purification). This will require molecular simulations (grand canonical Monte Carlo and enhanced sampling techniques) to understand water uptake in these materials and to assess selectivities for separation processes. Then, enhanced sampling techniques will be used to evaluate the mechanical stability of the materials for the operating conditions required, a crucial metric for the viability of these materials. Further, the use of hybrid materials (porous materials-polymers, porous materials-nanoparticles) in water applications will be assessed using a combination of atomistic molecular dynamics and enhanced sampling techniques. As promising materials are identified, experimental collaborations will be needed to synthesize and characterize candidate structures. Lastly, I will seek to understand the molecular self-assembly pathways of porous materials in views to manipulate them and avoid or exploit physical properties like catenation and polymorphism.