Disintegration of Surfactant Micelles at Metal–Water Interfaces Promotes Their Strong Adsorption
Disintegration of Surfactant Micelles at Metal–Water Interfaces Promotes Their Strong Adsorption
复制标题
金属-水界面表面活性剂胶束的崩解促进其强吸附
DOI：
10.1021/acs.jpcb.9b10780
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Sharma, Sumit
中科院分区：
文献类型：
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作者：
Singh, Himanshu;Sharma, Sumit
采用全原子模拟方法研究了阳离子表面活性剂胶束在金属-水界面上的吸附行为。我们表明，胶束的吸附经历一个自由能垒。在金属表面附近，胶束中的表面活性剂分子缓慢重排，导致胶束完全崩解。胶束的崩解导致更强的吸附。在分解之后，表面活性剂分子通过平放在金属表面上而吸附。通过将胶束作为刚体处理进行的额外模拟仅导致弱吸附。这证实了我们的结果，胶束的解体是必要的，他们的强吸附。
We have studied the adsorption behavior of micelles of cationic surfactants at metal–water interfaces via fully atomistic simulations. We show that the micelles experience a free energy barrier to adsorption. Near the metal surface, surfactant molecules in the micelles slowly rearrange, leading to complete disintegration of the micelles. The disintegration of the micelles results in much stronger adsorption. After the disintegration, surfactant molecules adsorb by lying flat on the metal surface. Additional simulations performed by treating the micelles as rigid bodies result in only weak adsorption. This confirms our result that disintegration of the micelles is necessary for their strong adsorption.