DOI: 10.1002/polb.22104. Molecular dynamics simulations of semicrystalline polymers: Crystallization, melting, and reorganization

Molecular dynamics simulations of semicrystalline polymers: Crystallization, melting, and reorganization

10.1002/polb.22104

Crossref journal-article

Wiley

Journal of Polymer Science Part B: Polymer Physics (311)

Abstract

AbstractLarge‐scale molecular dynamics (MD) simulations of semicrystalline entangled polymers are carried out to explore crystallization and melting processes. Semicrystalline polymers are obtained from disordered melts via homogeneous nucleation. In the early stage of the crystallization process, the collective scattering does not show the emergence of nuclei seeds. Although the crystallization process is thermodynamically simple, the melting process is complex resulting in multiple‐peaked melting endotherms. The molecular origin is found to be the different thermal stabilities of microcrystalline domains (MCDs). Coexistence of melting and growth of different MCDs during sufficiently slow heating enlarges the difference of their thermal stabilities. An increase of stem length close to the melting point is assisted by disorder effects in particular in the surface regions of the MCDs. The number of trans–trans states is decreasing, which increases the flexibility and mobility of the crystalline stems. We have also investigated self‐seeding processes, and we show how these can be used to obtain single lamellar crystals in MD simulations. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2010

Bibliography

Sommer, J., & Luo, C. (2010). Molecular dynamics simulations of semicrystalline polymers: Crystallization, melting, and reorganization. Journal of Polymer Science Part B: Polymer Physics, 48(21), 2222â2232. Portico.

Authors 2

Jens‐Uwe Sommer (first)
Chuanfu Luo (additional)

References 55 Referenced 60

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Dates

Type	When
Created	14 years, 11 months ago (Sept. 8, 2010, 1:15 a.m.)
Deposited	1 year, 10 months ago (Oct. 16, 2023, 1:24 a.m.)
Indexed	2 months ago (June 27, 2025, 3:29 a.m.)
Issued	14 years, 11 months ago (Sept. 7, 2010)
Published	14 years, 11 months ago (Sept. 7, 2010)
Published Online	14 years, 11 months ago (Sept. 7, 2010)
Published Print	14 years, 9 months ago (Nov. 1, 2010)

Funders 0

None

BibTeX

@article{Sommer_2010, title={Molecular dynamics simulations of semicrystalline polymers: Crystallization, melting, and reorganization}, volume={48}, ISSN={1099-0488}, url={http://dx.doi.org/10.1002/polb.22104}, DOI={10.1002/polb.22104}, number={21}, journal={Journal of Polymer Science Part B: Polymer Physics}, publisher={Wiley}, author={Sommer, Jens‐Uwe and Luo, Chuanfu}, year={2010}, month=sep, pages={2222–2232} }

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