(2go) Rational Sustainable Polymer Materials Design Using Multiscale Simulation and Theory

Plastics are prominent due to their desirable mechanical, optical, electrical, and/or chemical properties, cost-effectiveness, and ease of processability. However, plastic use, and their accompanying lack of circular economy, has resulted in an ever-growing crisis of unrecyclable waste. Contributing to this global predicament and limiting recyclability of plastics are multiple factors. Namely and of relevance to my research interests, recyclability is limited because 1) plastic waste is made up of difficult-to-separate incompatible polymer blends and/or other contaminants, and 2) a majority of plastics produced are made up of non-biodegradable and/or eco-unfriendly polymers (e.g., petrochemical products). Therefore, there is an urgent need for new-generation sustainable polymer materials. However, constructing these materials is hindered by an incomplete mechanistic understanding of molecular polymer interactions, which include interrelated intrachain, interchain, surface/interfacial, and cross-mixture interactions.

My lab will address these ecological concerns by advancing understanding of hybrid polymer systems for sustainable applications. I will utilize advanced multiscale molecular simulations to gain insights into molecular interactions and structure, as well as processing conditions and their connections with resulting polymer material morphologies and properties. To ensure validity, viability and adaption, my lab will actively seek collaborations with experimental chemists and engineers to exchange molecular and macroscopic insights, and ensure design of synthesizable polymer materials. My lab's success will directly result in candidate hybrid polymer systems that are optimized for sustainable applications.

To accomplish this, the Kawak Laboratory will embark on three initial synergistic thrusts.

1. Identify and study composites of eco-friendly polymers (such as polylactic acid) and inorganic materials (e.g., carbon black, silica, etc.) that improve properties and increase applicability.
2. Elucidate molecular association and dissociation in adaptable networks, which can readily depolymerize/uncrosslink, improving recyclability.
3. Design better recycling strategies for immiscible and incompatible polymer blends by identifying compatibilizing additives.

Research Experience

I believe that my unique research experience positions me to address my research thrusts appropriately. As an MS student at the American University of Sharjah and under the supervision of professor Ghaleb A. Husseini, I designed smart drug delivery systems for cancer drug delivery and gained valuable experimental experience. At Brigham Young University, my PhD work with Dr. Douglas R. Tree explored the topic of polymer melt crystal nucleation via Monte Carlo (MC) simulations. Our various advanced sampling MC simulations enabled the computation of the free energy of crystal nucleation with respect to nematic and crystalline order parameters for the first time and explored polymer phase behavior and its dependence on local chain properties. In that role, I coded multiple high-performance-computing simulation and analysis modules.

Currently, under my advisor David S. Simmons, I complement my experience studying polymer structure with investigations of polymer dynamics via molecular dynamics simulations. In this role, I study the deformation of polymer nanoparticle composites and sequence-specific effects on the glass transition in copolymers. These experiences and collaborations have empowered me with a comprehensive grasp of polymer structure and dynamics, which enables me to study hybrid polymer systems that feature strong interplay of crystallinity and glassy dynamics.

Teaching Interests

I also want to become a faculty member to empower future educators, engineers, and scientists by instilling a love for science, just as it was instilled in me by careful and caring instructors. I aim to do this in the classroom via active learning techniques and inclusive teaching, in my lab via effective and engaging mentorship and with my outreach efforts in K-12 classrooms, at conferences and on social media. My unique experience of turning my early undergraduate GPA around after two difficult academic years informs my teaching philosophy. As was the case in my personal experience, I believe that student progress is often hindered by a misunderstanding of fundamental basics, leaving them incapable of recovering and following along. As a teacher, I will provide extensive online modules designed to familiarize students with the course subject matter and prerequisites.

As a Chemical Engineering undergraduate and graduate student, I've had the opportunity to teach and mentor multiple undergraduate and graduate students. I have TA-ed courses throughout the Chemical Engineering curriculum including Thermodynamics, Kinetics, Separations Engineering, Transport Phenomena, Process Dynamics and Control, Desalination, and Wastewater Treatment, in addition to multiple labs including Corrosion Lab, and Chemical Engineering Lab I and II. I also independently instructed Mass and Energy Balances recitation, where I taught Aspen HYSYS for process design. Outside of my academic career, I also taught and tutored multiple courses, in addition to being a volunteer course instructor of Algebra at the University of the People. My extensive teaching experience speaks to my eager excitement for instructing future engineers.

Given my long experience as a chemical engineering graduate teaching assistant, I am capable and comfortable to teach most Chemical Engineering courses, with preference for undergraduate and graduate Thermodynamics, Transport Phenomena, and Introduction to Polymer Science and Engineering. Additionally, as an avid programmer and a soft matter theoretician, I can teach Numerical and Computational Methods and an introduction to soft materials course.

Service and Community Contributions

In my early career, I have contributed excessively to multiple scientific organizations. I have attended the American Physical Society's (APS) meeting four times where I presented my work, acted as an APS Career Mentoring Fellow, and chaired a session on "Polymers and Polymer Composites for Energy Storage and Conversion Applications I." Additionally, I have attended AIChE and ACS conferences and interacted with their respective scientific communities. I also co-administer an "Early Career Researchers in Polymer Physics" slack channel with 450 active members. We also organize weekly events to foster community among researchers, including game nights, self development seminars, and scientific symposia. In August 2023, I am organizing an APS-sponsored "Virtual Polymer Physics Symposium" designed to provide a platform for postdocs and graduate students with an emphasis on international scientists who encountered difficulties attending conferences due to funding or visa constraints. As an active Out in Science, Technology, Engineering, and Mathematics (oSTEM) volunteer and scholarship coordinator, I have presented a talk about the importance of visibility and self-advocacy in science, coordinated and reviewed scholarship applications, and assisted in annual conference operations, such as merchandise design and sale, and workshop moderation. I have also actively sought out outreach opportunities, serving as a local, district, and state science and engineering fair volunteer, and guest lecturing at elementary schools and high schools about the importance of science and the scientific career path. My extensive involvement speaks to my passion for science advocacy and outreach, and I plan to continue heavily interacting with various scientific communities as a faculty member.

Relevant Publications

• Pierre Kawak, Harshad Bhapkar and David S. Simmons. "Filled elastomer deformation simulations reveal mechanisms of enhanced dissipation near the filler surface". (in preparation for submission).
• Douglas R. Tree and Pierre Kawak. “Review: Insights into crystal nucleation mechanisms in a polymer melt from molecular simulations” (in preparation for submission).
• Pierre Kawak, Christopher Akiki and Douglas R. Tree. “The effect of local chain stiffness on the mechanism of crystal nucleation in an oligomer melt” (in preparation for submission). doi:10.26434/chemrxiv-2023-374qx
• Pierre Kawak, Dakota S. Banks, and Douglas R. Tree. “Semiflexible oligomers crystallize via a cooperative phase transition”. Journal of Chemical Physics 155 (2021), p. 214902. doi: 10.1063/5.0067788.