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用于描述气溶胶-OT水溶液自组装的新型粗粒度模型

New Coarse-Grained Models to Describe the Self-Assembly of Aqueous Aerosol-OT.

作者信息

Moriarty Alexander, Kobayashi Takeshi, Dong Teng, Kotsi Kristo, Angeli Panagiota, Salvalaglio Matteo, McRobbie Ian, Striolo Alberto

机构信息

Department of Chemical Engineering, UCL, Gower Street, London WC1E 6BT, U.K.

Innospec Ltd., Oil Sites Road, Ellesmere Port, Cheshire, CH65 4EY, U.K.

出版信息

J Phys Chem B. 2025 May 29;129(21):5299-5310. doi: 10.1021/acs.jpcb.5c00472. Epub 2025 May 20.

Abstract

Aerosol-OT (AOT) is a very versatile surfactant that exhibits a plethora of self-assembly behaviors. In particular, due to its double-tail structure, it is capable of forming vesicles in water. However, the size of these structures, and the time scales over which they form, make them difficult to study using traditional all-atomistic molecular dynamics simulations. Here, three coarse-grained models are developed for AOT with different levels of detail. The models take advantage of the Martini 3 force field, which enables 2:1 mappings to be employed for the tail groups. It is shown that these models are able to reproduce the self-assembly behavior of AOT in water at three concentrations: below the critical vesicle concentration (CVC), above the CVC, and in the lamellar phase. The results also demonstrate the formation of vesicles from bicelles above the critical vesicle concentration, which is an important milestone for the continued study of vesicle behavior.

摘要

气溶胶-OT(AOT)是一种用途广泛的表面活性剂,具有多种自组装行为。特别是,由于其双尾结构,它能够在水中形成囊泡。然而,这些结构的尺寸以及形成它们的时间尺度,使得使用传统的全原子分子动力学模拟来研究它们变得困难。在此,针对AOT开发了三种具有不同详细程度的粗粒度模型。这些模型利用了Martini 3力场,该力场能够对尾基采用2:1映射。结果表明,这些模型能够在三种浓度下重现AOT在水中的自组装行为:低于临界囊泡浓度(CVC)、高于CVC以及在层状相中。结果还证明了在临界囊泡浓度以上从双分子层形成囊泡,这是继续研究囊泡行为的一个重要里程碑。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a17/12128036/89eb3394ea16/jp5c00472_0001.jpg

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