Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (23): 2773-2780.DOI: 10.6023/A1105112 Previous Articles     Next Articles

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王蕾*, 梁好均   

  1. (中国科学技术大学化学与材料科学学院 合肥 230026)
  • 投稿日期:2011-05-11 修回日期:2011-07-10 发布日期:2011-08-15
  • 通讯作者: 王蕾
  • 基金资助:


Density Functional Theory for Polyelectrolyte Mixtures Adsorption on Uniformly Charged Planar Surface

WANG Lei, LIANG Hao-Jun   

  1. (School of Chemistry and Material Science, University of Science and Technology of China, Hefei 230026)
  • Received:2011-05-11 Revised:2011-07-10 Published:2011-08-15
  • Contact: Lei WANG

A non-local density functional theory (NLDFT) is used to investigate a mixture of two species of polyelectrolytes which are oppositely charged near a uniformly charged planar surface. In the absence of small ions, we present a systematic study on the effects of surface charge density and the valence of the polyion segments, and the results reveal that little charge inversion occurs except when the polyions existing as counterions bear two charges per segment. With monovalent segments of all polyions, only oppositely-charged polyions can be adsorbed on the surface, it is a neutralization process of the surface charges by the charges born by the adsorbed polyions. The theoretical investigation indicates that the electrostatic correlation mediated by counterions is one of the major underlying forces responsible for the alternating adsorption of oppositely charged polyions.

Key words: density functional theory (DFT), polyelectrolyte, layer-by-layer adsorption, counterion valence, electrostatic correlation

CLC Number: