SDBS/BMAB油水界面自组装行为的分子动力学模拟

Molecular Dynamics Simulation of Self-Assembly Behavior of SDBS/BMAB on the Oil-Water Interface

采用分子动力学模拟研究了SDBS/BMAB体系的油水界面自组装行为机理.通过模拟SDBS/BMAB体系的界面吸附构型来探索自组装行为机理,并给出了SDBS和BMAB在界面上的吸附过程.表面张力的模拟结果与实验数据有高度的吻合性.根据模拟结果,提出了SDBS/BMAB体系在界面上的自组装结构形成原因.同时,计算了密度曲线、径向分布函数和单层膜扩散系数,根据计算结果提出并探究了SDBS与BMAB之间的界面自组装对于降低界面张力的影响.

The oil-water interface self-assembly mechanism of SDBS/BMAB system was studied by molecular dynamics simulation. The self-assembly mechanism was explored by simulating the interface adsorption configuration of SDBS/BMAB system, and the adsorption process of SDBS and BMAB on the interface was given. The simulation results of surface tension agree well with the experimental data. According to the simulation results, the self-assembly structure of SDBS/BMAB system on the interface was proposed. At the same time, density curve, radial distribution function and monolayer film diffusion coefficient were calculated. Based on the calculation results, the effect of interfacial self-assembly between SDBS and BMAB on reducing interfacial tension was proposed and explored.