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静电层层自组装的分子动力学模拟

Molecular dynamics simulations of electrostatic layer-by-layer self-assembly.

作者信息

Panchagnula Venkateswarlu, Jeon Junhwan, Dobrynin Andrey V

机构信息

Polymer Program, Institute of Materials Science and Department of Physics, University of Connecticut, Storrs, Connecticut 06269, USA.

出版信息

Phys Rev Lett. 2004 Jul 16;93(3):037801. doi: 10.1103/PhysRevLett.93.037801. Epub 2004 Jul 12.

DOI:10.1103/PhysRevLett.93.037801
PMID:15323871
Abstract

Electrostatic assembly of multilayered thin films through sequential adsorption of polyions in layer-by-layer fashion utilizes the strong electrostatic attraction between oppositely charged molecules. We perform molecular dynamics simulations of multilayers of flexible polyelectrolytes around a charged spherical particle. Our simulations establish that the charge reversal after each deposition step is a crucial factor for the steady layer growth. The multilayers appear to be nonequilibrium structures.

摘要

通过以逐层方式依次吸附聚离子来进行多层薄膜的静电组装,利用了带相反电荷分子之间的强静电吸引力。我们对带电球形粒子周围的柔性聚电解质多层膜进行了分子动力学模拟。我们的模拟表明,每个沉积步骤后的电荷反转是稳定层生长的关键因素。多层膜似乎是非平衡结构。

相似文献

1
Molecular dynamics simulations of electrostatic layer-by-layer self-assembly.静电层层自组装的分子动力学模拟
Phys Rev Lett. 2004 Jul 16;93(3):037801. doi: 10.1103/PhysRevLett.93.037801. Epub 2004 Jul 12.
2
Molecular dynamics simulations of polyelectrolyte multilayering on a charged particle.带电粒子上聚电解质多层膜的分子动力学模拟
Langmuir. 2005 Feb 1;21(3):1118-25. doi: 10.1021/la047741o.
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Molecular dynamics simulations of multilayer polyelectrolyte films: effect of electrostatic and short-range interactions.多层聚电解质薄膜的分子动力学模拟:静电相互作用和短程相互作用的影响
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5
Self-recognition and aggregation between diblock (charged/neutral) polyelectrolytes by Monte Carlo simulations.通过蒙特卡罗模拟研究双嵌段(带电/中性)聚电解质之间的自识别和聚集作用
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Molecular dynamics simulations of layer-by-layer assembly of polyelectrolytes at charged surfaces: effects of chain degree of polymerization and fraction of charged monomers.带电表面上聚电解质逐层组装的分子动力学模拟:链聚合度和带电单体分数的影响
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Poisson-Boltzmann theory of the charge-induced adsorption of semi-flexible polyelectrolytes.半柔性聚电解质电荷诱导吸附的泊松-玻尔兹曼理论
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引用本文的文献

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Hysteretic Swelling/Deswelling of Polyelectrolyte Brushes and Bilayer Films in Response to Changes in pH and Salt Concentration.聚电解质刷和双层膜响应pH值和盐浓度变化的滞后性肿胀/去肿胀
Polymers (Basel). 2021 Mar 6;13(5):812. doi: 10.3390/polym13050812.
2
Layer-By-Layer Assemblies of Biopolymers: Build-Up, Mechanical Stability and Molecular Dynamics.生物聚合物的逐层组装:构建、机械稳定性和分子动力学
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Modeling competitive substitution in a polyelectrolyte complex.
聚电解质复合物中竞争性取代的建模。
J Chem Phys. 2015 Dec 28;143(24):243133. doi: 10.1063/1.4936256.