Molecular Dynamics Simulation of the Inclusion Complex of β-Cyclodextrin with CTAB at Air/Water Interface

Abstract

Abstract:

Molecular dynamics simulation was used to study the inclusion complex of β-cyclodextrin(β-CD) with CTAB at air/water interface. Two systems were chosen: the molar concentration ratio of β-CD and CTAB was 1∶1 and 2∶1, respectively. We investigated the energy of the systems, radial distribution function and mean square displacement in this paper. As a result, it was suggested that CTAB molecules and β-CD molecules form inclusion complexes at air/water interface in which the guest is included within the β-CD cavity and they are easily to form 1∶1 inclusion complexes.

Key words: Molecular dynmics simulation, β-Cyclodextrin, Cetyhrimethyl ammonium bromide(CTAB), Inclusion complex, Air/water interface

CLC Number:

O641
O647

TrendMD:

PANG Jin-Yu, XU Gui-Ying*, BAI Yan, ZHAO Tao-Tao. Molecular Dynamics Simulation of the Inclusion Complex of β-Cyclodextrin with CTAB at Air/Water Interface[J]. Chem. J. Chinese Universities, 2009, 30(4): 735.

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