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Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid 认领 引用 被引量：2
1
作者 Qing-Hai Hao Zhen Zheng +1 位作者 Gang Xia Hong-Ge Tan 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2018年第6期791-798,共8页
Brownian dynamics simulations are employed to explore the effects of chain stiffness and trivalent salt concentration on the conformational behavior of spherical polyelectrolyte brush. The rigid brush adopts bundle-li... Brownian dynamics simulations are employed to explore the effects of chain stiffness and trivalent salt concentration on the conformational behavior of spherical polyelectrolyte brush. The rigid brush adopts bundle-like morphology at a wide range of trivalent salt concentration. The number variation of bundles pinned on the colloid surface shows a non-monotonic profile as a function of the chain stiffness. The radial distributions of monomers and ions and the charge ratio between condensed ions and monomers are calculated. The charge inversion is observed for the high salt concentration regardless of chain rigidity. Furthermore, the pair correlation functions of monomer-monomer and monomer-salt cation are used to elucidate the aggregated mechanism of the bundle-like structure. 展开更多
关键词 Brownian dynamics simulation Spherical polyelectrolyte brush Chain stiffness Trivalent salt concentration Pinned bundle morphology
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Morphologies of a spherical bimodal polyelectrolyte brush induced by polydispersity and solvent selectivity 认领 引用 被引量：1
2
作者 Qing-Hai Hao Jie Cheng 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第6期637-647,共11页
It is commonly realized that polydispersity may significantly affect the surface modification properties of polymer brush systems. In light of this, we systematically study morphologies of bidisperse polyelectrolyte b... It is commonly realized that polydispersity may significantly affect the surface modification properties of polymer brush systems. In light of this, we systematically study morphologies of bidisperse polyelectrolyte brush grafted onto a spherical nanocolloid in the presence of trivalent counterions using molecular dynamics simulations. Via varying polydispersity, grafting density, and solvent selectivity, the effects of electrostatic correlation and excluded volume are focused, and rich phase behaviors of binary mixed polyelectrolyte brush are predicted, including a variety of pinned-patch morphologies at low grafting density and micelle-like structures at high grafting density. To pinpoint the mechanism of surface structure formation, the shape factor of two species of polyelectrolyte chains and the pair correlation function between monomers from different polyelectrolyte ligands are analyzed carefully. Also, electrostatic correlations, manifested as the bridging through trivalent counterions, are examined by identifying four states of trivalent counterions. Our simulation results may be useful for designing smart stimuli-responsive materials based on mixed polyelectrolyte coated surfaces. 展开更多
关键词 surface morphologies polydisperse polyelectrolyte brush solvent selectivity molecular dynamics simulation
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Surface Patterns of a Tetrahedral Polyelectrolyte Brush Induced by Grafting Density and Charge Fraction 认领 引用 被引量：1
3
作者 Hong-Ge Tan Gang Xia +2 位作者 Li-Xiang Liu Xiao-Hui Niu Qing-Hai Hao 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2020年第4期394-402,I0007,共9页
A tetrahedral polyelectrolyte brush in the presence of trivalent counterions is researched under the condition of good solution by mea ns of molecular dynamics simulati ons.Grafting density and charge fraction are var... A tetrahedral polyelectrolyte brush in the presence of trivalent counterions is researched under the condition of good solution by mea ns of molecular dynamics simulati ons.Grafting density and charge fraction are varied to gen erate a series of surface patter ns.Lateral microphase separation happens and various interesting pinned patches appear at appropriate charge fraction and grafting density.Through a careful analysis on the brush thickness,the pair correlation functions,the distributions of net charge,and the four states of trivalent counterions in the brush,we find that the ordered surface patterns and special properties are induced by the pure electrostatic correlation effect of trivalent ions even in the good solvent.Furthermore,the dependences of electrostatic correlation on the charge fraction of tethered chains are evaluated for fixed grafting den sity.Also,our results can serve as a guide for precise control over the stimuli-responsive materials rational and self-assembly of nanoparticles. 展开更多
关键词 Surface patterns Tetrahedral polyelectrolyte brush Molecular dyn amics simulation Electrostatic cor relation
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