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Towards Computational Modeling of Polymer Structure During Depolymerization.
Towards Computational Modeling of Polymer Structure During Depolymerization.
상세정보
- 자료유형
- 학위논문
- Control Number
- 0017164044
- International Standard Book Number
- 9798346856917
- Dewey Decimal Classification Number
- 660
- Main Entry-Personal Name
- Coile, Matthew W.
- Publication, Distribution, etc. (Imprint
- [S.l.] : Northwestern University., 2024
- Publication, Distribution, etc. (Imprint
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- Physical Description
- 193 p.
- General Note
- Source: Dissertations Abstracts International, Volume: 86-06, Section: B.
- General Note
- Advisor: Broadbelt, Linda J.
- Dissertation Note
- Thesis (Ph.D.)--Northwestern University, 2024.
- Summary, Etc.
- 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.
- Subject Added Entry-Topical Term
- Chemical engineering.
- Subject Added Entry-Topical Term
- Chemistry.
- Subject Added Entry-Topical Term
- Polymer chemistry.
- Index Term-Uncontrolled
- Plastic waste
- Index Term-Uncontrolled
- Polymerization
- Index Term-Uncontrolled
- Glucose pyrolysis
- Index Term-Uncontrolled
- Depolymerization process
- Index Term-Uncontrolled
- Polyester system
- Added Entry-Corporate Name
- Northwestern University Chemical and Biological Engineering
- Host Item Entry
- Dissertations Abstracts International. 86-06B.
- Electronic Location and Access
- 로그인을 한후 보실 수 있는 자료입니다.
- Control Number
- joongbu:656340
MARC
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■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[S.l.]▼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.
