文献类型：期刊文献

英文题名：Molecular Dynamics Simulations and Density Functional Theory on Unraveling Photoresponsive Behavior of Wormlike Micelles Constructed by 12-2-12·2Br-and trans- ortho-Methoxy Cinnamate

作者：Chen, Qizhou[1]; Liu, Wenxiu[1]; Liu, Hengjiang[1]; Huang, Xiangrong[1]; Shang, Yazhuo[1]; Liu, Honglai[1]

机构：[1] Key Laboratory for Advanced Materials, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2020

卷号：36

期号：32

起止页码：9499

外文期刊名：Langmuir

收录：EI(收录号：20203809206141)

语种：英文

外文关键词：High resolution transmission electron microscopy - Micelles - Hydrophilicity - Solvent extraction - Density functional theory

摘要：Photoresponsive systems with controllable self-assembly morphologies and adjustable rheological properties have attracted widespread interest by researchers in the past few years. Among them, the photoresponsive systems consisting of ortho-methoxycinnamic (OMCA) and Gemini surfactants are endowed with rich self-assemblies with different states and in different scales including spherical micelles, wormlike micelles, vesicles, aqueous two-phase system (ATPS), etc. All these self-assemblies display excellent photoresponsive behavior. However, the mechanism of these photoresponsive behaviors has not been unraveled systematically so far. In this study, molecular dynamics (MD) simulations, density functional theory (DFT) calculations, transmission electron microscopy, and rheology are employed to investigate the photoresponsive behaviors of wormlike micelles caused by photoisomerization of trans-OMCA in 12-2-12·2Br-/trans-OMCA solutions and to unravel the underlying mechanisms of these photoresponsive behaviors. The experimental results show that 12-2-12·2Br-/trans-OMCA micelles display photoresponsiveness after UV-light irradiation, with the transformation of micellar morphologies from wormlike micelle to spherical micelles. In MD simulations, certain micelle morphologies in experiments and the specific packing between 12-2-12·2Br-/OMCA were successfully captured. The larger three-dimensional structure and steric hindrance of cis-OMCA disturb the interior structure of micelles. The stronger hydrophilicity of cis-OMCA induces the escape of cis-OMCA from the interval of micelles to the solution. The energy results prove that trans-OMCA associates more strongly with 12-2-12·2Br- than cis-OMCA. These causes lead to the fission and repacking of wormlike micelles. ? 2020 American Chemical Society.