Molecular dynamics study on the aggregation behaviours of Platonic micelle in different NaCl solutions

Song, Xiaoju; Peng, Jin Hui; Li, Yunzhi; Leng, Xigang; Liu, Guokui; Xia, Qiying; Wei, Yaoyao

doi:10.1016/j.molliq.2022.118828

Cited by 3 publications

(2 citation statements)

References 41 publications

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“…This function is considered to be the criterion for judging the formation or fracture of hydrogen bonds, and C HB (t) allows the hydrogen bonds to break and reform within the time interval t [44]. The faster C HB (t) decays, the more unstable is the hydrogen bond [45].…”

Section: Time Correlation Function Of the Hydrogen Bondmentioning

confidence: 99%

Molecular Dynamics Study on the Aggregation Behavior of Triton X Micelles with Different PEO Chain Lengths in Aqueous Solution

Peng

Song

et al. 2023

Molecules

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The aggregation structure of Triton X (TX) amphiphilic molecules in aqueous solution plays an important role in determining the various properties and applications of surfactant solutions. In this paper, the properties of micelles formed by TX-5, TX-114, and TX-100 molecules with different poly(ethylene oxide) (PEO) chain lengths in TX series of nonionic surfactants were studied via molecular dynamics (MD) simulation. The structural characteristics of three micelles were analyzed at the molecular level, including the shape and size of micelles, the solvent accessible surface area, the radial distribution function, the micelle configuration, and the hydration numbers. With the increase of PEO chain length, the micelle size and solvent accessible surface area also increase. The distribution probability of the polar head oxygen atoms on the surface of the TX-100 micelle is higher than that in the TX-5 or TX-114 micelle. In particular, the tail quaternary carbon atoms in the hydrophobic region are mainly located at the micelle exterior. For TX-5, TX-114, and TX-100 micelles, the interactions between micelles and water molecules are also quite different. These structures and comparisons at the molecular level contribute to the further understanding of the aggregation and applications of TX series surfactants.

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Section: Time Correlation Function Of the Hydrogen Bondmentioning

confidence: 99%

Molecular Dynamics Study on the Aggregation Behavior of Triton X Micelles with Different PEO Chain Lengths in Aqueous Solution

Peng

Song

et al. 2023

Molecules

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“…[17][18][19] Currently, it is well known that ions and molecules can be recognized by calixarenes via multiple noncovalent interactions (involving hydrogen bonds, ''host-guest'' interactions, p-p interactions, and electrostatic and charge-transfer interactions), and the selectivity of calixarenes for a target guest can be enhanced via selective functionalization. 20,21 Therefore, complex functional applications of calixarenes can be developed. [22][23][24][25] In addition, calixarenes can combine with surfactants to form calixarene-based supra-amphiphiles; the critical micelle concentration of super amphiphiles is several times lower than that of surfactants.…”

Section: Introductionmentioning

confidence: 99%

Improvement effect of p-sulfonatocalix[4]arene on the performance of the PEG/salt aqueous two-phase system

Cheng

Wang

et al. 2023

Soft Matter

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Amino-Functionalized Pluronic F127 micelles as a dual drug delivery nanostructure for controlled therapeutics release

Akhlaghi,

Najafpour-Darzi

2024

Journal of Molecular Liquids

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Molecular dynamics study on the aggregation behaviours of Platonic micelle in different NaCl solutions

Cited by 3 publications

References 41 publications

Molecular Dynamics Study on the Aggregation Behavior of Triton X Micelles with Different PEO Chain Lengths in Aqueous Solution

Molecular Dynamics Study on the Aggregation Behavior of Triton X Micelles with Different PEO Chain Lengths in Aqueous Solution

Improvement effect of p-sulfonatocalix[4]arene on the performance of the PEG/salt aqueous two-phase system

Amino-Functionalized Pluronic F127 micelles as a dual drug delivery nanostructure for controlled therapeutics release

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