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Swelling Behavior of Single-Chain Polymer Nanoparticles: Theory and Simulation
Macromolecules ( IF 5.5 ) Pub Date : 2017-09-08 00:00:00 , DOI: 10.1021/acs.macromol.7b01379
Hauke Rabbel 1 , Patrick Breier 1 , Jens-Uwe Sommer 1, 2
Affiliation  

Cross-linking a single polymer chain with itself leads to soft nanoparticles with well-defined properties. We study such single-chain nanoparticles (SCNP) obtained by cross-linking in good and in poor solvents using Monte Carlo simulations and theoretical models. We show that SCNP obtained by cross-linking in poor solvents preserve their shape during swelling in good solvents only if the precursor chain is very long. In this case the Flory–Rehner model describes the swelling of SCNP. Shorter chains and SCNPs cross-linked in good solvent generate noncompact structures. Here we obtain a good theoretical description of the simulated swelling properties using a mean-field model by taking into account the cross-linking topology using the connectivity matrix of the cross-linked chain. The crossover between the two regimes can consistently be described using a scaling argument. We further show that the distances between cross-links along the chain contour follows the distribution for Gaussian chains after cross-linking under poor solvent conditions.

中文翻译:

单链聚合物纳米粒子的溶胀行为:理论与模拟

单个聚合物链与其自身交联会产生具有明确定义特性的柔软纳米颗粒。我们使用蒙特卡罗模拟和理论模型研究通过在良溶剂和不良溶剂中交联而获得的单链纳米颗粒(SCNP)。我们表明,只有在前体链很长的情况下,通过在不良溶剂中交联而获得的SCNP才能在良好溶剂中的溶胀过程中保持其形状。在这种情况下,Flory-Rehner模型描述了SCNP的膨胀。在良好溶剂中交联的较短链和SCNP会生成非紧凑结构。在这里,通过考虑使用交联链的连接矩阵的交联拓扑,我们可以使用均值场模型获得对模拟溶胀特性的良好理论描述。可以使用缩放参数来一致地描述两种方式之间的交叉。我们进一步表明,在不良溶剂条件下交联后,沿着链轮廓的交联之间的距离遵循高斯链的分布。
更新日期:2017-09-08
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