Paper Title:
Theoretical Study for the Interaction of Chitosan and Sulfate
  Abstract

Choosing the basis of 6-311++G (d. p) with chitosan as its model, we use the density functional B3LYP method to optimize the structure and calculate the energy for the chitosan and sulfate. We study the adsorption for the sulfate from different adsorption point (amidogen, hydroxide and carbon-ring) with or without the protonation of chitosan amidogen. Through a comparative analysis of the bond-lengths, bond-angles, charges and binding energies before and after the interaction of chitosan and sulfate, we find that the adsorption of chitosan for sulfate is mainly the adsorption of amidogen after protonation. The adsorption mode is the combination of sulfate with two amidogens after protonation.

  Info
Periodical
Edited by
Hyungsun Kim, Jian Feng Yang, Chuleol Hee Han, Somchai Thongtem and Soo Wohn Lee
Pages
158-161
DOI
10.4028/www.scientific.net/MSF.695.158
Citation
J. Q. Xue, X. N. Ma, Y. J. Wang, D. D. Wen, J. Yang, "Theoretical Study for the Interaction of Chitosan and Sulfate", Materials Science Forum, Vol. 695, pp. 158-161, 2011
Online since
July 2011
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$32.00
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