(2cq) Chemical Informatics-Directed Modeling and Processing of Polymeric Materials

Under current social-environmental pressures for sustainability, the use of recycled polymer feedstock becomes an appealing option for many applications. As the existing strategies for polymer recycling is greatly inhibited by the drawbacks in engineering of polymers with diverse chemistry and additives, there is a great demand for new technologies to enable the reuse of a rich variety of recycled source. While substantial efforts have been made in developing physical theories to understand polymer behaviors over the past century, the great diversity of their molecular architectures, the complexities in dynamics of different length scales as well as the convoluted thermo-mechanical effects from their processing and fabrication make the modeling of polymer properties rather difficult. Recent advances on material informatics towards both extraction and estimation of property data seem to present a promising solution in handling the aforementioned complex polymer systems, where conventional approaches to establish generic structure-property relationships are slow and difficult. However, applying these advances to polymers is still challenging: new hybrid strategies that can bridge the physical models/theories with the informatics tools are needed to facilitate the modeling as well as guide the processing of polymeric materials towards their commercial productions.

With the above perspectives, my proposed research program aims at unifying first-principle theories, multi-scale physical models as well as informatics tools to enable fast property prediction and smart processing for polymers and their associated soft materials with a diverse chemistry and a variety of mechanical performance. Such methodology would be naturally used on upcycling of multi-stream plastic waste, through which upgraded products of enhanced mechanical properties will be manufactured. Here I elaborate three future research topics, in which physical theories/models with chemical informatics will be combined to enable predictive processing of polymeric materials. In Topic 1, I will develop new strategies for upcycling of multi-stream plastic wastes by reactive processing. In Topic 2, the methodology for chemical-informatics directed multi-scale modeling of mechanical behaviors of polymers will be proposed. In Topic 3, I will turn to the machine-learning (ML) aided predictive processing of polymer melts and solutions.

Research Experience

As it requires interdisciplinary expertise in various aspects of physics and chemistry to empower the above research directions, my broad experience with informatics and data technology (molecular representation, simulation data model, automated data analysis, and ML algorithms) as well as modeling and characterization of soft materials (quantum mechanics, soft condensed matter physics, molecular dynamics simulations, analytic chemistry, and rheology) had provided a solid foundation on the development of an interdisciplinary research team. In particular, my dissertation research at University of Michigan on micelle rheology and dynamics of polymeric glass had helped me gain a deep understanding on the modeling and simulation of soft materials. This further led to many achievements including not only a prestigious fellowship, an honorable award, but also an opportunity to support real business at Procter and Gamble Company.

My post-doc research at MIT focuses on plastic recycling, gel physics, and polymer informatics with the associated experience on reaction kinetics, material characterization and processing. The corresponding works were all well-recognized with transformative impact on engineering of soft materials through the establishment of polymer data platform (CRIPT) as well as research fundings from relevant industries. Apart from these accomplishments on research, my long collaboration experiences with various industrial and governmental partners (Proctor & Gamble, Cooper Standard, IWC Schaffhausen, NIST, and Oak Ridge National Lab), allowed me to explore opportunities for launching industrial orientated projects and seed fundings to advance technologies that demonstrate a scalable and economical advantage.

Teaching Interests

With modern society moving deeply into the era of information explosion, the conventional practices of teaching and format of education have been challenged a lot in recent years. Today, as virtual communication and social media become new partners in daily life, their impacts on education provide both challenges and opportunities for enhancing the core of teaching as well as reshaping the roles of learners and instructors. With this in mind, I am interested in developing course settings that empower students with the abilities to thrive in a diverse, collaborative, and dynamic learning environment. I will assemble and lead my teaching team to assist students via both in-class and out-of-class channels with the intention to create an inclusive, respectful, and fair learning environment.

For the commonly taught courses in chemical engineering, I am capable and excited to teach Fluid Mechanics, Polymer Physics and Chemistry, Applied Math and Numerical Methods, Chemical Reaction and Kinetics, Thermodynamics, and Statistical Mechanics. In addition, I am also interested in developing new electives under the category of soft matter informatics, which is related to my research on data model and structure, polymer recycling and reprocessing, mathematic modeling and machine learning algorithms. With the increasing demand world-wide for sustainable materials and information technologies, providing courses on the relevant subjects are critical in supporting students in their pursuit of rewarding careers.

Teaching & Mentoring Experience

Having been a student and a researcher for many years in multiple settings has made me fully aware of the critical influence of teaching and mentoring on the development of young minds. At the University of Michigan, I have gained much experience in teaching and working with students and colleagues of diverse background pursuing careers in STEM. As a student instructor in both graduate and undergraduate courses, I dedicated much of my efforts to enhance students’ participation when preparing lectures and discussion materials. My abilities to convey complex concepts in simple terms to students as well as facilitate constructive discussions in the classroom had also been well recognized in those teaching endeavors.

Being at the center of a university-based higher-level education, mentorship is indispensable to prepare a diverse, next-generation of researchers. At MIT, I have supervised many graduate and undergraduate researchers of different backgrounds on topics of plastic recycling (via Undergraduate Research Opportunity Program), polymer informatics (via leading a collaboration team of different institutes), reaction modeling (via Visiting Student Program), etc. As their mentor, I helped them meet their expectations in expanding their experimental skills as well as computational coding experiences.

Recent Work

• Zou, W.; Tupper, A.; et al. Multiscale Modeling and Characterization of Radical-Initiated Modification of Molten Polyolefins. Macromolecules, 2021 (accepted). DOI: 10.1021/acs.macromol.2c00202.
• Zou, W.; Martell, A; et al. Extending BigSMILES to Non-Covalent Bonds in Supramolecular Polymer Assemblies. Chemical Science, 2021 (under revision).
• Zou, W.; Rebello, N. J.; et al. Predicting the Change of Flow Properties for Polymers During Crosslinking. Macromolecules, 2021 (submitted).
• Zou, W.; Tan, G.; et al. Mesoscopic Modeling to Quantify the Effect of Branching on the Viscoelasticity of Entangled Micellar Solution. Physical Review Letters, 2021 (submitted).
• Zou, W.; Husted, K.; et al. Unveiling the Effects of Molecular Topology on the Viscoelasticity of Entangled Polymers under Gelation (close to submission).
• Zou, W.; Hocken, A.; et al. Upcycling Polyolefin Waste into Performance Elastomers (in preparation).

Selected Achievements

• 2020 A Community Resource for Innovation in Polymer Technology (CRIPT): https://criptapp.herokuapp.com
• 2016 – 2017 Rackham Predoctoral Fellowship
• 2016 North American Connect & Development Award (as external partner of P&G)
• 2016 Zou, W.; Lu, J.; et al. Chapter 18 — Petroleum and Natural Gas Transportation and Storage. Exploration and Production of Petroleum and Natural Gas, ASTM International Publication. DOI: 10.1520/MNL7320140023.

Funded Proposals

• Upcycling rubber and polyolefin waste into performance elastomers. Proposal to IWC Schaffhausen.
• Improving the sustainability of Fortrex resin. Proposal to Cooper-Standard Inc.