(2jl) Multiscale Modeling and Design of Functional Polymeric Hierarchical Nanomaterials

Soft materials, especially polymers, are ubiquitous. Being the basic building blocks of life, polymers have two unique and outstanding properties: they can be generated in a renewable fashion and can mimic biological functions. Synthetic chemistry is at the precipice of programming nearly any functionality into polymer materials, allowing the design of self-assembled hierarchical materials that combine renewability, mechanical strength, flexibility, and advanced functionality. Such materials will find applications in many domains, with particular applicability in renewable energy, where they can serve as energy storage devices and enable the production of solar fuel, and in sustainably generated strong and flexible materials. This array of possibilities demands the development of modeling tools to interpret, design, and predict the properties of these materials.

My group will develop coarse-grained models of polymer systems to study the hierarchical assembly of systems with an array of functionalities, including conductivity and bio-mimicry, and explore the frontiers of many-component polymer blending strategies.

My expertise in coarse-grained soft matter simulations will provide the foundation for my group to become leaders in the self-assembly, phase behavior, mechanical and transport properties, and inverse design of functional, hierarchical nanomaterials. Furthermore, my extensive prior experience in collaborating with experimental research groups will enable my group to continue to work with others on hybrid experimental/modeling studies, maximizing the effectiveness of our work.

We will focus on the following proposals:

Simulation of Polymer Networks for Energy Storage: Incorporating polymer building blocks into high molecular weight aggregates (networks or gels) allows the design of materials with a wide variety of properties and functionalities, including flexibility, self-healing, and conductivity. We will develop and leverage coarse-grained polymer simulations to investigate the structure-property relationships and design of such materials, targeting gel polymer electrolytes and conductive hydrogel-based supercapacitors.

Modeling Block Copolymers with Biomimetic Functionality: Block copolymers encompass a variety of materials with a range of architectures and functionalities, which offer the possibility of serving as a platform for the assembly of complex hierarchical materials. The emerging concept of totally synthetic biomimetic blocks is leading to a new generation of materials with applicability in various devices, especially artificial photosynthesis. We will develop coarse-grained models for studying these systems, seeking to build phase diagrams of assembly under device-relevant conditions and optimize the morphologies of those devices.

Thermodynamics and Kinetics of High-Entropy Polymer Blends: In metallurgy, the concept of high-entropy alloys has emerged in which the preparation of multi-component alloys with high mixing entropy results in materials with exceptional properties. Much more recently, the concept of high-entropy polymer blends has been advanced, in which multi-component blends of polymers do not undergo macroscopic separation, opening the possibility of polymeric materials with similarly exceptional properties. We will begin the work of preparing a multiscale simulation platform that can understand the phase behavior of these blends, probe their resulting properties, and offer insight into how to design high-entropy materials.

Teaching Interests

At the University of Chicago, I had the opportunity to serve as both a teaching assistant and a co-instructor of thermodynamics courses at the undergraduate and graduate levels. This gave me the opportunity to design assignments and exams, give lectures, and work directly with students during recitations and office hours. This work has given me the foundation to be a successful instructor and to begin incorporating more student-oriented techniques beyond the lecture. The classroom is an excellent place to help foster students' engagement and support for each other, which both enhances their learning and helps build an inclusive environment. I believe that my previous experience makes me well-qualified to teach courses at any level that focus on thermodynamics, computational modeling, and/or polymer physics.