烷基甜菜碱类两性离子型表面活性剂胶束化行为的分子模拟研究

doi:10.3969/j.issn.1001-1803.2021.07.001

Abstract

Abstract:

Betaine-type zwitterionic surfactants were used as the research objects. The technique of coarse-grained molecular dynamics was used to construct alkyl betaine models of different structures, and the effects of linking group and hydrophobic tail on the aggregation in the solution system were investigated. The bending angle distribution, relative shape anisotropy and radial distribution function of aggregates （micelles） were analyzed. The shape transformation mechanism of spherical, rod-shaped and branched micelles was explored. The research results show that, with the increase of concentration, under the action of the linking group, the zwitterionic surfactant molecules bend and the small micelles are cross-linked and fused to form a rod-branched micelle transition; the increase of the chain length of hydrophobic tail will cause the changes in micelle volume thus to reduce the intermolecular interaction, and the small micelles are easy to fuse to form a sphere-to-rod transition. This article provides an innovative thinking angle for theoretical exploration for similar systems, and it has certain guiding significance for the research and application of zwitterionic surfactants.

Key words: zwitterionic surfactant, alkyl betaine, molecular simulation, micellization

CLC Number:

TQ423

Li Yongbin,Wang Wendong,Chen Jian,Shen Jiaxun,Liu Yi,Sun Shuangqing. Molecular simulation study on the micellization behavior of betaine-type zwitterionic surfactants[J].China Surfactant Detergent & Cosmetics, 2021, 51(7): 583-589.

Figures/Tables 13

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References 17

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基团/分子	C₄H₉	C₄H₈	NC₃H₈	SO₃	Na⁺·3H₂O	Cl^-	水	大分子水
珠子名称	C1	C2	N	S	Na	Cl	W	BW
分配力场	C1	C1	Q₀	Q_a	Q_d	Q_a	P₄	BP₄
电荷分布	0	0	+1	-1	+1	-1	0	0

Molecular simulation study on the micellization behavior of betaine-type zwitterionic surfactants

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