(4ek) Molecular Simulations for Greener Polymers: From Theory to Reality

There is a crucial need for new polymers that are environmentally friendly and cost-competitive. Progress on development of sustainable materials, however, is hindered by an incomplete understanding of how different types of polymers interact at nanoscales. Understanding these nanoscale interactions is key to designing sustainable polymers that can replace harmful commodity plastics.

Leveraging theoretical and computational advances in polymer science and molecular simulations, my laboratory will unravel these complex nanoscale behaviors and their connections to polymer chemistry. This will be done via three overarching research themes:

• Distinguish kinetic and equilibrium processes in polymers. We will employ hybrid molecular simulations to differentiate between thermodynamically and kinetically controlled processes in polymers. By comparing free energy estimates from Monte Carlo and molecular dynamics simulations, we can unravel the complex interplay between these driving forces that often determines polymer phase behavior. This approach will improve our understanding of fundamental polymer physics and guide the development of new materials with tailored properties.

• Establishing predictive structure-property relationships for polymers. We will develop multi-scale rheological models to predict the mechanical properties of polymers based on their underlying structure. By integrating insights from various computational methods and theoretical frameworks spanning multiple subfields, we can address the challenges posed by the complex interplay of different scales and physical phenomena. This approach will enable us to design polymers with superior mechanical properties for a wide range of applications.

• Identifying candidate systems via high throughput screening with artificially intelligent (AI) decision making. Simulations provide an ideal platform to identify additives and modifiers to improve properties of sustainable polymer alternatives. By systematically exploring a vast design space, we can uncover new formulations that enhance the performance and expand the application scope of biopolymers. This approach has the potential to revolutionize the development of sustainable materials by accelerating the discovery of high-performance, eco-friendly polymers.

My research will guide the engineering of sustainable materials via three main synergistic thrusts that build upon these research themes:

1. Probing structural and dynamic heterogeneity in biopolymer nanocomposites. By understanding how bio-based polymers (such as polylactic acid) and nanoparticles interact, we can accelerate their advancement and adoption as sustainable alternatives to traditional plastics.
   
   
2. Investigating the transformative capabilities of dynamic crosslinkers: These special molecules allow polymers to self-heal and be recycled more easily. Our research will explore how to incorporate them into polymer networks, unlocking pathways to tougher, more resilient materials.
   
   
3. Examining mixed/hybrid dynamic crosslinker modalities: By combining different types of dynamic crosslinkers, we aim to create interwoven networks with exceptional mechanical toughness and self-healing capabilities, leading to longer-lasting products.
   
   

Research Experience

My previous work demonstrates the power of computation to bridge the gap between nanoscale behavior and macroscopic properties. In my PhD dissertation, I used state-of-the-art Monte Carlo (MC) simulations to probe the early stages of polymer crystallization, a process too fast to observe experimentally. Through this work, we innovated a GPU-accelerated MC stepping algorithm for simulations of dense polymer melts, uncovered a potential pathway to crystal nucleation that differs from prominent theoretical predictions, and resolved controversial differences between simulation results in the literature.

In my current postdoctoral research, I utilize atomic stresses, inaccessible by experiment, to understand how fillers reinforce elastomers. Our results point to filler reinforcement via filler particle contacts resisting compression in lateral dimensions during uniaxial stretching, a result in stark contrast to prominent theories, such as the glassy bridges reinforcement model. Additionally, I am studying the impact of sequence specificity in copolymers on the glass transition temperature with molecular simulations, exploring a vast design space that would be impractical to survey experimentally.

Potential Impacts

Our research has the potential to:

• Lead to the development of new, biodegradable plastics that reduce environmental pollution.
• Design stronger, self-healing materials with longer lifespans, reducing waste and resource consumption.
• Create opportunities for collaboration with chemists and industry partners to bring sustainable polymer solutions to market.

I welcome discussions and collaborations with researchers and industry partners who share a passion for sustainable materials.

Teaching Interests

I am eager to empower future educators, engineers, and scientists by instilling a love for science through active learning techniques and inclusive teaching. My unique experience of overcoming early academic struggles informs my teaching philosophy, which emphasizes the importance of strong foundational knowledge.

In the classroom, I will provide extensive online modules to familiarize students with course subject matter and prerequisites, ensuring everyone has the tools to succeed. I will create a structured and transparent instruction and assessment framework, incorporating active learning techniques like flipped classroom lectures and regular formative assessments. I also believe in the power of open access materials and will strive to use open source textbooks and host my course materials online, making them accessible to all students.

My extensive teaching experience includes TA-ing courses throughout the Chemical Engineering curriculum, such as Thermodynamics, Kinetics, Separations Engineering, Transport Phenomena, Process Dynamics and Control, Desalination, and Wastewater Treatment. I have also independently taught Aspen HYSYS for process design and served as a volunteer instructor for the University of the People as a course instructor for College Algebra. Given this experience, I am prepared to teach most Chemical Engineering courses, with a particular interest in Thermodynamics, Introduction to Polymers, Molecular Modeling and Simulations, and Transport Processes.

In addition to my core teaching interests, I am passionate about developing new courses on Polymer Science and Engineering, Sustainable Materials Engineering, and Computing & Data Science for Materials Innovation. These courses will give students hands-on experience and prepare them for the challenges of the modern workforce.

Service and Community Contributions

My commitment to service and community stems from a deep-rooted belief in the power of mentorship, advocacy, and inclusion in scientific communities. I have actively contributed to various scientific organizations, including APS, AIChE, ASEE, and ACS, presenting my work, chairing sessions, and mentoring early-career researchers.

In addition, I co-administer an "Early Career Researchers in Polymer Physics" Slack channel with 500+ members, organizing weekly events like game nights, self-development seminars, and scientific symposia. I am also proud to have organized an APS-sponsored "Virtual Polymer Physics Symposium" in August 2023, prioritizing first-time and financially-constrained presenters, and developing a global community of early-career researchers.

My advocacy work extends beyond scientific communities. As an oSTEM volunteer and scholarship coordinator, I presented on the importance of visibility and self-advocacy in science and actively mentored underrepresented students. I have also served as a science fair volunteer and guest lectured at middle and high schools about the importance of science and the scientific career path.

My personal experiences as an international student facing adversity have fueled my passion for creating inclusive environments and uplifting marginalized voices. As a faculty member, I will continue my advocacy efforts through mentorship, outreach, and service commitments. I will stay up-to-date with inclusive pedagogy, highlight contributions from diverse scientists, and amplify early-career voices by inviting them to give guest lectures.

I will continue my science outreach efforts as an ACS Science Coach and APS Physicist To-Go, working with local science teachers to develop an "Introduction to Computational Materials Science" program and a summer school program for underrepresented high schoolers. Additionally, I am running for EC Member-at-Large of the APS Division of Polymer Physics executive committee to expand my efforts in supporting early-career researchers.

My ultimate goal is to create a more inclusive and equitable scientific community where everyone feels empowered to contribute and succeed.