Exploration of the Adsorption Kinetics of Surfactants at the Water–Oil Interface via Grand-Canonical Molecular Dynamics Simulations

吸附 肺表面活性物质 分子动力学 十二烷基硫酸钠 化学 乳状液 水溶液 动力学 胶束 热力学 饱和(图论) 相(物质) 微乳液 化学工程 分子 双水相体系 色谱法 物理化学 有机化学 计算化学 组合数学 物理 工程类 生物化学 数学 量子力学
作者
Xue‐Dan Yang,Wei Chen,Ying Ren,Liang‐Yin Chu
出处
期刊:Langmuir [American Chemical Society]
卷期号:38 (3): 1277-1286 被引量:15
标识
DOI:10.1021/acs.langmuir.1c03205
摘要

It is well-known that surfactants tend to aggregate into clusters or micelles in aqueous solutions due to their special structures, and it is difficult for the surfactant molecules involved in the aggregation to move spontaneously to the oil-water interface. In this article, we developed a new grand-canonical molecular dynamics (GCMD) model to predict the saturated adsorption amount of surfactant with constant concentration of surfactant molecules in the bulk phase, which can prevent surfactants aggregating in the bulk phase and get the atomic details of the interfacial structural change with increase of the adsorption amount through a single GCMD run. The adsorption of anionic surfactant sodium dodecyl sulfate (SDS) at the heptane-water interface was studied to validate the model. The saturated adsorption amount obtained from the GCMD simulation is consistent with the experimental results. The adsorption kinetics of SDS molecules during the simulation can be divided into three stages: linear adsorption stage, transition adsorption stage, and dynamic equilibrium stage. We also carried out equilibrium molecular dynamics (EMD) simulations to compare with GCMD simulation. This GCMD model can effectively reduce the simulation time with correct prediction of the interfacial saturation adsorption. We believe the GCMD method could be especially helpful for the computational study of surfactant adsorption under complex environments or emulsion systems with the adsorption of multiple types of surfactants.
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