星型聚合物可逆凝胶化的相干态场理论

IF 5.2 1区 化学 Q1 POLYMER SCIENCE
Daniel L. Vigil, , , Glenn H. Fredrickson*, , and , Jian Qin*, 
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引用次数: 0

摘要

提出了f臂末端功能星可逆凝胶化的相干态场理论框架,该框架隐式地列举了所有交联模式,并为每种类型的星团生成了正确的统计权重。在平均场水平上,CST只产生树状簇,并恢复弗洛里-斯托克梅尔(FS)理论的所有基本预测。特别是,鞍点(平均场)条件再现了凝胶化的FS条件。当应用于隐式溶剂中的结合聚合物星型溶液时,该平均场理论预测了不同组成的溶胶和凝胶相共存的两相区域。在平均场水平之外,在树形和环状簇都存在的情况下,我们通过考虑有限簇的空间平移,开发了一个环路密度算子。然后在高斯波动水平上充分发展和分析场论。研究了幻星、稀溶液和致密熔体,以更好地理解高斯理论的预测,包括环密度和对星团数密度的波动修正。结果表明,排除的体积相互作用的贡献不影响高斯能级的环密度,尽管它们确实影响成键概率。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Coherent State Field Theory for Reversible Gelation of Star Polymers

Coherent State Field Theory for Reversible Gelation of Star Polymers

Coherent State Field Theory for Reversible Gelation of Star Polymers

A coherent states field theory (CST) framework for reversible gelation of end-functional f-arm stars is presented, which implicitly enumerates all cross-linking patterns and generates the correct statistical weight for each type of cluster. At the mean-field level, the CST produces only tree-like clusters, and recovers all essential predictions of the Flory–Stockmayer (FS) theory. In particular, the saddle-point (mean-field) condition reproduces the FS condition for gelation. When applied to solutions of associative polymer stars in an implicit solvent, this mean-field theory predicts a two-phase region where sol and gel phases of different composition coexist. Beyond the mean-field level, where both tree and looplike clusters are present, we develop a loop density operator by considering the spatial translation of finite clusters. The field theory is then fully developed and analyzed at the Gaussian level of fluctuations. Phantom stars, dilute solutions, and dense melts are studied to better understand the predictions of the Gaussian theory, including those for the loop density and fluctuation corrections to the cluster number density. It is shown that the contributions from the excluded volume interaction do not affect the density of loops at the Gaussian level, although they do affect the bonding probability.

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来源期刊
Macromolecules
Macromolecules 工程技术-高分子科学
CiteScore
9.30
自引率
16.40%
发文量
942
审稿时长
2 months
期刊介绍: Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.
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