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Towards Computational Modeling of Polymer Structure During Depolymerization
Towards Computational Modeling of Polymer Structure During Depolymerization
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211152825
- ISBN
- 9798346856917
- DDC
- 660
- 서명/저자
- Towards Computational Modeling of Polymer Structure During Depolymerization
- 발행사항
- [Sl] : Northwestern University, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 193 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-06, Section: B.
- 주기사항
- Advisor: Broadbelt, Linda J.
- 학위논문주기
- Thesis (Ph.D.)--Northwestern University, 2024.
- 초록/해제
- 요약Plastic waste represents a key challenge and opportunity of the 21st century. Chemical recycling is an alternative to traditional mechanical recycling that converts the polymer back to its monomeric state, enabling repolymerization to a new material with no loss of physical properties. Models can play a key role in developing this technology, as the design space is large (many polymers and reaction conditions), and models can enhance our fundamental understanding and predict the effect of different reaction conditions on the depolymerization process. However, plastics are complex distributions of polymer chains, potentially with additives, and their depolymerization can involve kinetic and transport phenomena that current models are typically not well-equipped to handle. Additionally, depolymerization can be affected by the initial distribution of polymeric material, and so knowing or predicting the results of the relevant polymerization is critical as well.In this dissertation, a kinetic Monte Carlo (kMC) framework is developed that tracks detail of the polymer system, first during polymerization, then during reversible polymerization to lay the groundwork for depolymerization studies, and finally during depolymerization via solvolysis. The first portion of this dissertation focuses on tracking chain-level detail of the most common class of plastics that is not currently recyclable save for carpet underlay, polyurethanes. The second portion of this dissertation focuses on extending this framework to the reversible polymerization of a hyperbranched polyester system that shows promise for monomer recovery at its end of life. The third portion of this dissertation returns to the polyurethane case and examines chemical recycling of polyurethanes back to monomeric form. The final portion of this dissertation describes research carried out in collaboration with ADM to extend the group's cellulose pyrolysis model by examining reactions relevant to water-mediated glucose pyrolysis. The dissertation concludes with a summary and outlook for future work in this area. Collectively, this work advances the state-of-the-art kinetic models used for modeling chemical recycling, enabling more rigorous accounting of mechanistic detail, more detailed predictions of product distributions, and their coupling with chain-length dependent transport phenomena. This will aid the design of next generation recycling technology, enabling us to capture value from the enormous potential represented by humankind's production of plastic waste.
- 일반주제명
- Chemical engineering
- 일반주제명
- Chemistry
- 일반주제명
- Polymer chemistry
- 키워드
- Plastic waste
- 키워드
- Polymerization
- 키워드
- Polyester system
- 기타저자
- Northwestern University Chemical and Biological Engineering
- 기본자료저록
- Dissertations Abstracts International. 86-06B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520250211152825
■006m o d
■007cr#unu||||||||
■020 ▼a9798346856917
■035 ▼a(MiAaPQ)AAI31559958
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a660
■1001 ▼aCoile, Matthew W.▼0(orcid)0000-0003-2147-1728
■24510▼aTowards Computational Modeling of Polymer Structure During Depolymerization
■260 ▼a[Sl]▼bNorthwestern University▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a193 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-06, Section: B.
■500 ▼aAdvisor: Broadbelt, Linda J.
■5021 ▼aThesis (Ph.D.)--Northwestern University, 2024.
■520 ▼aPlastic waste represents a key challenge and opportunity of the 21st century. Chemical recycling is an alternative to traditional mechanical recycling that converts the polymer back to its monomeric state, enabling repolymerization to a new material with no loss of physical properties. Models can play a key role in developing this technology, as the design space is large (many polymers and reaction conditions), and models can enhance our fundamental understanding and predict the effect of different reaction conditions on the depolymerization process. However, plastics are complex distributions of polymer chains, potentially with additives, and their depolymerization can involve kinetic and transport phenomena that current models are typically not well-equipped to handle. Additionally, depolymerization can be affected by the initial distribution of polymeric material, and so knowing or predicting the results of the relevant polymerization is critical as well.In this dissertation, a kinetic Monte Carlo (kMC) framework is developed that tracks detail of the polymer system, first during polymerization, then during reversible polymerization to lay the groundwork for depolymerization studies, and finally during depolymerization via solvolysis. The first portion of this dissertation focuses on tracking chain-level detail of the most common class of plastics that is not currently recyclable save for carpet underlay, polyurethanes. The second portion of this dissertation focuses on extending this framework to the reversible polymerization of a hyperbranched polyester system that shows promise for monomer recovery at its end of life. The third portion of this dissertation returns to the polyurethane case and examines chemical recycling of polyurethanes back to monomeric form. The final portion of this dissertation describes research carried out in collaboration with ADM to extend the group's cellulose pyrolysis model by examining reactions relevant to water-mediated glucose pyrolysis. The dissertation concludes with a summary and outlook for future work in this area. Collectively, this work advances the state-of-the-art kinetic models used for modeling chemical recycling, enabling more rigorous accounting of mechanistic detail, more detailed predictions of product distributions, and their coupling with chain-length dependent transport phenomena. This will aid the design of next generation recycling technology, enabling us to capture value from the enormous potential represented by humankind's production of plastic waste.
■590 ▼aSchool code: 0163.
■650 4▼aChemical engineering
■650 4▼aChemistry
■650 4▼aPolymer chemistry
■653 ▼aPlastic waste
■653 ▼aPolymerization
■653 ▼aGlucose pyrolysis
■653 ▼aDepolymerization process
■653 ▼aPolyester system
■690 ▼a0542
■690 ▼a0495
■690 ▼a0485
■71020▼aNorthwestern University▼bChemical and Biological Engineering.
■7730 ▼tDissertations Abstracts International▼g86-06B.
■790 ▼a0163
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17164044▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
