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

作者：Pang Jin Yu; Xu Gui Ying^*; Bai Yan; Zhao Tao Tao

来源：Chemical Journal of Chinese Universities, 2009, 30(4): 735-740.

• Molecular dynmics simulation
• beta-Cyclodextrin
• Cetyhrimethyl ammonium bromide (CTAB)
• Inclusion complex
• Air/water interface

Molecular dynamics simulation was used to study the inclusion complex of beta-cyclodextrin(beta-CD) with CTAB at air/water interface. Two systems were chosen: the molar concentration ratio of beta-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 beta-CD molecules form inclusion complexes at air/water interface in which the guest is included within the P-CD cavity and they are easily to form 1: 1 inclusion complexes.

• 出版日期2009-4-10
• 单位山东大学