Polyelectrolyte Brushes: MD Simulation and SCF Theory

CORC > 厦门大学 > 生命科学－已发表论文

	Polyelectrolyte Brushes: MD Simulation and SCF Theory
	He, Su-zhen ; Merlitz, Holger ; Chen, Long ; Sommer, Jens-Uwe ; Wn, Chen-Xu ; Chen L(陈亮)
刊名	http://dx.doi.org/10.1021/ma101230v
	2010-09-28
关键词	POLYMER BRUSHES MOLECULAR-DYNAMICS SCALING THEORY ADSORPTION SURFACE LAYER
英文摘要	National Science Foundation of China [50873083, 10974162]; Off-lattice molecular dynamics simulations are carried out to study fully charged polyelectrolyte brushes with salt, and a comparison with an off-lattice self-consistent field (SCF) theory including finite stretching and volume effects [Biesheuvel et al. Macromolecules 2008, 41, 6254] is presented. The SCF approach is able to reproduce the brush heights at different grafting densities, salt concentrations, and chain lengths on a semiquantitative level. At high grafting densities, the density profiles obtained with both techniques exhibit a particularly close agreement, while at low densities systematic deviations between their shapes are observed. The approximation of local electroneutrality, which the SCF approach is based on, is studied, and its implications are discussed. In this context, the strengths and limitations of the SCF model are analyzed in detail.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/65558]
专题	生命科学－已发表论文
推荐引用方式 GB/T 7714	He, Su-zhen,Merlitz, Holger,Chen, Long,et al. Polyelectrolyte Brushes: MD Simulation and SCF Theory[J]. http://dx.doi.org/10.1021/ma101230v,2010.
APA	He, Su-zhen,Merlitz, Holger,Chen, Long,Sommer, Jens-Uwe,Wn, Chen-Xu,&陈亮.(2010).Polyelectrolyte Brushes: MD Simulation and SCF Theory.http://dx.doi.org/10.1021/ma101230v.
MLA	He, Su-zhen,et al."Polyelectrolyte Brushes: MD Simulation and SCF Theory".http://dx.doi.org/10.1021/ma101230v (2010).