气/液界面上β-环糊精与十六烷基三甲基溴化铵包结物形成的分子动力学模拟

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

利用分子动力学模拟的方法从分子水平上研究了气/液界面上β-环糊精(-βCD)与十六烷基三甲基溴化铵(CTAB)包结物的形成.对β-CD与CTAB摩尔比分别为1∶1和2∶1的两个体系进行了模拟研究,体系的能量、径向分布函数和均方根位移变化的结果表明,-βCD与CTAB分子可以在气/液界面上形成包结物,相对而言,更易形成1∶1型包结物.

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.