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Two mechanisms of polymer chain crystallization within nanoglobule
Wang, Simiao1; Kong, Bin1; Nies, Erik3; Li, Xiaoxia2; Yang, Xiaozhen1
2013-07-08
Source PublicationPOLYMER
ISSN0032-3861
Volume54Issue:15Pages:4030-4036
AbstractIn molecular dynamics (MD) simulation, the crystallization behavior of a polymer nanoglobule was studied as a function of temperature. The crystallinity in the nanoglobule was determined by using the site order parameter method [Macromolecules, 2008, 41: 6733]. The isothermal crystallization kinetics was determined at different temperatures and the rate of crystallization, K-c, and the Avrami exponents, n, were determined as a function of temperature. The typical bell-shape curve of the crystallization rate vs. temperature was observed to be asymmetric and very different from the symmetric bell-shaped behavior seen in bulk crystallization. This can be attributed to a lower chain diffusion activation free energy near the surface of the nanoglobule than in bulk. The obtained Avrami exponents n are non-integer and vary with temperature, ranging from close to n = 1 at the lowest investigated temperatures and reaching n = 4 for the highest investigated crystallization temperatures. A detailed morphological and statistical analysis of the MD snapshots and trajectories suggests that at least two kinds of crystallization environments and corresponding mechanisms are active: one in the (similar to 3 nm) surface layer and one in the inner part of the nanoglobule. The two crystallization mechanisms were used in an approximate binary model providing a satisfactory prediction of the observed overall Avrami exponents. (c) 2013 Elsevier Ltd. All rights reserved.
KeywordPolymer Crystallization Nanoglobule Molecular Dynamics
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.polymer.2013.05.035
Indexed BySCI
Language英语
WOS KeywordCOIL BLOCK-COPOLYMERS ; MOLECULAR-DYNAMICS ; CRYSTAL-GROWTH ; UNIFIED THEORY ; NUCLEATION ; KINETICS ; MELT ; BEHAVIOR ; SURFACE
WOS Research AreaPolymer Science
WOS SubjectPolymer Science
WOS IDWOS:000321538000030
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13397
Collection研究所(批量导入)
Affiliation1.Chinese Acad Sci, Inst Chem, Natl Lab Mol Sci, Polymer Phys & Chem Lab, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase & Complex Syst, Beijing 100190, Peoples R China
3.Katholieke Univ Leuven, Dept Chem, Div Polymer Chem, B-3001 Heverlee, Belgium
Recommended Citation
GB/T 7714
Wang, Simiao,Kong, Bin,Nies, Erik,et al. Two mechanisms of polymer chain crystallization within nanoglobule[J]. POLYMER,2013,54(15):4030-4036.
APA Wang, Simiao,Kong, Bin,Nies, Erik,Li, Xiaoxia,&Yang, Xiaozhen.(2013).Two mechanisms of polymer chain crystallization within nanoglobule.POLYMER,54(15),4030-4036.
MLA Wang, Simiao,et al."Two mechanisms of polymer chain crystallization within nanoglobule".POLYMER 54.15(2013):4030-4036.
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