(3df) Computational Design and Discovery of Nano-Engineered Multifunctional Materials for Energy and Healthcare Applications

Postdoctoral Projects:

1. Understanding the self-assembly properties of synthetic melanin nanoparticles
2. Development of coarse-grained polymer models for chemistries with hydrogen bonding capability
3. Identifying the design of particle functionalization for better particle dispersion, using coarse-grained simulations

Under the direction of Prof. Arthi Jayaraman, Department of Chemical and Biomolecular Engineering, University of Delaware

Ph.D. Dissertation:

“Ionic Liquids: The Importance of Local Structures at Micro- and Mesoscale, and Descriptors to Tune Them”

Under the direction of Prof. Jindal K. Shah, School of Chemical Engineering, Oklahoma State University

Research Interests:

The two crucial and continuously evolving fields, of the 21st century, are energy and medical. My research vision, at the interface of engineering, material science and medicine, is to apply fundamental engineering principles to design targeted materials and address challenges in the clean-energy – health nexus, with focus on establishing relationships between molecular engineering, hierarchical material structure, and function. Initially, I would like to harness and unite the knowledge that I obtained from the two topics that I worked on during my Ph.D. and my postdoc: ionic liquids and polymeric soft materials, respectively, and build my efforts primarily in the areas of polymer electrolyte batteries and ophthalmology and enable production of materials ranging in scale from nanocomposites to hierarchically structured polymer particles and gels.

As a future faculty, my research platform will focus on the design and development of nanostructured polymeric materials/nanocomposites/hydrogels and their hybrids with chemical and sequence control focusing on four areas: (a) understanding the fundamental interactions between polymers during self-assembly process, (b) combining these fundamentals to engineer high performance hierarchical materials for energy storage, (c) responsive assembly of polymeric nanoparticles for ocular drug delivery and healthcare, and (d) capture/separation of industrially, environmentally, and biologically relevant chemicals. My research will attempt to answer questions regarding how self-assembled structures form, what is the pathway to the final structure, which external stimuli leads to what changes in the phase morphology and the interaction mechanism at the interface, what is the time scale of structural evolution under different processing conditions, how to control material bulk properties by manipulating the properties at smaller scales, and how can simulations guide the design of such materials. The long-term objective is to develop novel bottom-up approaches for soft materials with tunable architectures and functionalities and augment the simulations’ approach with high-throughput techniques to accelerate the discovery of materials. My poster will highlight the key aspects of some of my past and current research along with an outline of future projects in the above-mentioned platform.

Teaching Interests:

My teaching approach mirrors my mentoring style: respecting and cherishing the perspectives and skills of the individual students while providing an environment which promotes the courage to fail in the pursuit of big ideas. Mentoring students has been an important part of my tenure at Oklahoma State University (graduate) and the University of Delaware (postdoc) and will continue to be an important aspect of my efforts as faculty. I have mentored a number of Ph.D. and undergraduate students during my career, working closely with them to hone their research skills as well as their oral and written communication skills. During my graduate student career, I was a teaching assistant for two undergraduate courses: Rate Operations II (Mass Transfer and Separation Processes) and Chemical Process Instrumentation and Control, where I held tutorial and review sessions. I also organized workshops for AspenPlus and AspenHysys as part of Rate Operations II. Further, I have given multiple guest lectures and have participated in teaching workshops that has helped me improve my teaching skills. My background has prepared me to teach any undergraduate core course in Chemical Engineering but especially Thermodynamics, Process Modeling, and Chemical Reaction Engineering. Additionally, I am eager to develop interdisciplinary courses for senior undergraduate and graduate students. One course will be on numerical methods and multiscale modeling, where students will be exposed to quantum mechanical and molecular dynamics code packages in various research settings. Another course I propose to develop would be more research-oriented, aimed at research writing and surveying the literature in computational materials design and discovery. When feasible, I plan to incorporate course projects with hands-on demonstrations or molecular-level visualization in order to build an online repository of teaching aids.

Research Experience:

My research experience has been a blend of many science and engineering fields. My expertise includes modeling at multiple physical scales (femto to meso) using atomistic and coarse-grained molecular dynamics (MD) simulations, Monte Carlo (MC) simulations and some quantum calculations. Specifically, during my doctoral work at Oklahoma State University (OSU) with Prof. Jindal K. Shah, I employed a combination of atomistic molecular simulation techniques (both MD and MC) to predict structure, thermophysical and phase equilibria properties of ionic liquid mixtures. We were able to identify macroscopic design differentiators to a priori screen non-ideal ionic liquid mixtures for the application of CO₂ capture. My research efforts, with Prof. Jindal K. Shah’s support, also allowed me to develop a second arm of research pivoted on the self-assembly of long-chain ionic liquids. We were able to classify key considerations to change an extraordinary variety of possible morphologies from globular, less-ordered, to highly-ordered layer-like structures. I have received multiple awards and fellowships for my graduate research including OSU Graduate Research Excellence Award in 2019 and OSU Foundation Distinguished Graduate Fellowship from 2017-2019. As my project progressed, it became evident to me that by tailoring intermolecular interactions, it is possible to strategically design materials with specific functionalities. However, as molecular assemblies occur over a range of length and time scales, the process of hierarchically developing mesoscopic models had to be understood. This has informed and influenced my project as a postdoc where, working with a graduate student, I am leading efforts to develop coarse-grained polymer models for specific chemistries that explicitly captures the monomer-level directionality imparted by hydrogen bonding interactions, something most of the existing coarse-grained polymer models lack. I am also spearheading a project to elucidate the design of particle functionalization for better particle dispersion, using coarse-grained models that we developed. During my postdoc, I have also helped in developing XSEDE proposals and viewpoint articles. Furthermore, as part of my academic career, I have fostered successful collaborations with several experimental research groups at US universities and industry: mesoscale organization and dynamics of ionic liquid mixtures with University of Tennessee (graduate), synthesis of synthetic melanin particles for AFSOR Melanin MURI (postdoc) and better dispersion of particles in paints for Chemours (postdoc). As a result of these collaborations I have acquired invaluable and versatile experience in research areas related to chemical engineering, materials science, physics, chemistry, biology, medicine, biochemistry, and engineering design.

Selected Publications (11 published, 2 in preparation):

1. Kapoor and A. Jayaraman, “Self-Assembly of Allomelanin Dimers and the Impact of Poly (ethylene glycol) on the Assembly: A Molecular Dynamics Simulation Study”, J. Phys. Chem. B, 2020, 124, 2702-2714
2. Cosby, U. Kapoor, J. K. Shah and J. Sangoro, “Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures”, J. Phys. Chem. Lett., 10 (20), 6274-6280
3. Kapoor, J. K. Shah, “Monte Carlo Simulations of Pure and Mixed Gas Solubilities of CO₂and CH₄ in Nonideal Ionic Liquid–Ionic Liquid Mixtures”, Ind. Eng. Chem. Res., 58 (50), 22569-22578
4. Kapoor and J. K. Shah, “Globular, Sponge-like to Layer-like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series” J. Phys. Chem. B, 2018, 122(1), 213-228
5. Kapoor and J. K. Shah, “Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations” Ind. Eng. Chem. Res., 2016, 55 (51), 13132-13146