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Molecular Simulations of Phase Behavior for Polymer Blends and Block Polymers.

紀錄類型:	書目-語言資料,手稿 : Monograph/item
正題名/作者:	Molecular Simulations of Phase Behavior for Polymer Blends and Block Polymers./
作者:	Chen, Qile Paul.
面頁冊數:	1 online resource (185 pages)
附註:	Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.
Contained By:	Dissertation Abstracts International79-12B(E).
標題:	Chemical engineering. -
電子資源:	click for full text (PQDT)
ISBN:	9780438168480

Molecular Simulations of Phase Behavior for Polymer Blends and Block Polymers.
Chen, Qile Paul.

Molecular Simulations of Phase Behavior for Polymer Blends and Block Polymers. - 1 online resource (185 pages)

Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.

Thesis (Ph.D.)--University of Minnesota, 2018.

Includes bibliographical references

The wide variety of phase behavior associated with polymer mixtures and block polymers enables unprecedented opportunities in developing novel polymeric materials with desired properties. However, the molecular design space of multi-component polymer systems is now so vast that guidance from theory and modeling is essential. The greatest challenge of predictive materials design is the lack of accurate and precise simulation methods in computing the phase diagram of polymer systems, due primarily to difficulties in (i) transferring polymer molecules between condensed phases and (ii) the sensitivity of phase diagram with respect to the interaction parameters used in the simulations. The overarching goal of this thesis is to address the above two problems. In this thesis, advanced sampling techniques of Monte Carlo simulations and accurate molecular models were developed to allow for the accurate and precise calculation of the mixing thermodynamics for binary mixtures. Furthermore, a case study of predictive materials design is presented, where molecular dynamics simulations were employed to explore the phase diagram of block oligomers with various chain lengths, volume fractions, and chain architectures, and thus, to guide the experimental synthesis for molecules with desired microphase morphologies. The work in this thesis lays a solid foundation for predictive materials discoveries using molecular simulations.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2018

Mode of access: World Wide Web

ISBN: 9780438168480Subjects--Topical Terms:

555952
Chemical engineering.
Index Terms--Genre/Form:

554714
Electronic books.

Molecular Simulations of Phase Behavior for Polymer Blends and Block Polymers.
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504 $a Includes bibliographical references
520 $a The wide variety of phase behavior associated with polymer mixtures and block polymers enables unprecedented opportunities in developing novel polymeric materials with desired properties. However, the molecular design space of multi-component polymer systems is now so vast that guidance from theory and modeling is essential. The greatest challenge of predictive materials design is the lack of accurate and precise simulation methods in computing the phase diagram of polymer systems, due primarily to difficulties in (i) transferring polymer molecules between condensed phases and (ii) the sensitivity of phase diagram with respect to the interaction parameters used in the simulations. The overarching goal of this thesis is to address the above two problems. In this thesis, advanced sampling techniques of Monte Carlo simulations and accurate molecular models were developed to allow for the accurate and precise calculation of the mixing thermodynamics for binary mixtures. Furthermore, a case study of predictive materials design is presented, where molecular dynamics simulations were employed to explore the phase diagram of block oligomers with various chain lengths, volume fractions, and chain architectures, and thus, to guide the experimental synthesis for molecules with desired microphase morphologies. The work in this thesis lays a solid foundation for predictive materials discoveries using molecular simulations.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2018
538 $a Mode of access: World Wide Web
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