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分子动力学研究纳米粒子和CO2可切换表面活性剂在油水界面上的研究

Tong Meng¹, Zhen Zhao¹, Guangyong Li¹

¹School of Pharmaceutical Sciences, Liaocheng University, Liaocheng, Shandong 252059, China.

Langmuir : the ACS journal of surfaces and colloids

|July 31, 2023

概括

分子动力学模拟揭示了CO2可切换表面活性剂和纳米颗粒如何稳定皮克林乳液. 表面活性剂电荷的变化和与纳米颗粒的结合控制可逆乳化和脱乳化.

科学领域:

合体和表面科学科学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

响应刺激的皮克林乳液对于可调的配方至关重要.
了解油水界面上的分子相互作用是控制乳液稳定性的关键.
目前关于可切换乳液中纳米粒子-表面活性剂相互作用的知识是有限的.

研究的目的:

阐明皮克林乳液中可逆乳化/脱乳化的微观机制.
研究可转换二氧化碳表面活性剂和纳米颗粒在乳液稳定中的作用.
探索纳米粒子和可切换表面活性剂在油水界面之间的分子级相互作用.

主要方法:

用分子动力学 (MD) 模拟来研究该系统.
潜在的平均力 (PMF) 计算被用来量化结合能.
模拟专注于二氧化纳米粒子 (NP) 和N-{3-{dimethylamino) propyl) 胺 (CPMA) 表面活性剂.

主要成果:

质子化CPMAH+表面活性剂表现出强烈的水友性,并在油水界面吸附,以静电方式与NP结合.
脱的CPMA表面活性剂减少了水合,导致不稳定性和改变了NP吸附配置.
NP和CPMAH+与CPMA之间的结合稳定性差异是可逆乳化的主要原因.

结论:

质子表面活性剂和纳米粒子之间的静电相互作用对于稳定皮克林乳液至关重要.
切换表面活性剂的电荷可逆地改变纳米粒子-表面活性剂的结合,使得可控的乳化和脱乳化.
模拟MD提供了分子层面的见解,用于设计先进的刺激响应皮克林乳液.

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