Chem. J. Chinese Universities

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Adsorbent Structure Design and Adsorption Mechanism by Computer Simulation

WEI Zhong, HUANG Wei, LI Ji-Hong, YUAN Zhi*   

  1. Key Laboratory of Functional Polymer Materials, Ministry of Education Institute of Polymer Chemistry, Nankai University, Tianjin 300071, China
  • Received:2007-01-08 Revised:1900-01-01 Online:2007-09-10 Published:2007-09-10
  • Contact: YUAN Zhi

Abstract: Endotoxins are lipopolysaccharides(LPSs) of the outer cell wall of Gram-negative bacteria and show strong biological effects on human beings when entering the blood stream. Serious endotoxin intoxication can cause endotoxermia, so the removal of endotoxin duly and effectually is very important. In this paper, three adsorbents with dimethylamine ligands β-OH, γ-OH and β-SH were synthesized based on the agarose matrix to remove endotoxin from aqueous solution. The static and dynamic adsorption results show that the structure of ligand influenced greatly on the endotoxin adsorption and the β-OH adsorbent had the highest endotoxin removal percentage(ERP), 90.7%. Computer simulation method was employed to investigate the interaction between endotoxin and ligand. It was found that electrostatic force and cooperative hydrogen bond contributed much to the adsorption of endotoxin. A β-OH adsorbent interaction model was developed.

Key words: Endotoxin, Agarose, Adsorbent, Computer simulation

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