肺表面活性物质
扩散
吸附
化学
相互作用能
分子动力学
疏水效应
化学工程
工作(物理)
化学物理
相互作用
热力学
分子
材料科学
物理化学
计算化学
有机化学
物理
工程类
农学
生物化学
生物
作者
Dawei Yang,Deyong He,Ying Huang,Lei Ma,Ruixia Yang,Ming Duan,Shenwen Fang,Yan Xiong
标识
DOI:10.1016/j.molliq.2024.124265
摘要
In this work, the interaction performances at octadecane oil–water interface were investigated for zwitterionic surfactants of dodecyl dimethyl hydroxypropyl sulfobetaine (HSB-12) and hexadecyl dimethyl hydroxypropyl sulfobetaine (HSB-16) from both experimental and simulation insights. For macroscopic experiment, optical interferometry methodology was developed to real-time measure the interfacial interaction process and obtain the quantitative interfacial thickness and mass results. The four-step dynamic process (diffusion, adsorption, arrangement and aggregation) was characterized by kinetic analysis, indicating arrangement process as slow-limiting step. The rate of the four step process (diffusion rate k1(dif), adsorption rate k2(ads), arrangement rate k3(arr), and aggregation rate k4(agg)) is represented as k3(arr) HSB-12. The free energy of the aggregation stages of HSB-16 and HSB-12 was expressed as ΔGagg(HSB16)=-3.95 kJ/mol < ΔGagg(HSB12)=-3.13kJ/mol. For microscopic simulation, the interaction configurations and interaction energies were obtained through molecular dynamics simulation (MDS) calculation. The interaction stability and interaction strength were indicated to be HSB-16 > HSB-12. The interaction mechanism was explained by proposing molecular-orientation model below critical micelle concentration (CMC) and layer-interaction model above CMC. The different mechanisms were attributed to electronic attraction between surfactant molecules and hydrophobic interaction between surfactant and oil molecules. This work successfully constructs the interfacial platform for oil–water interface analysis, which not only elucidate the surfactant-oil intermolecular interactions but also provide mechanism understanding from macroscopic and microscopic scales.
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