文献类型：期刊文献

英文题名：Structural heterogeneity effects on microgel deswelling and interfacial properties: An extensive computational study

作者：Song, Xianyu[1];Wang, Sijia[2];Duan, Xianli[1];Liu, Hongchao[1];Chen, Suhang[1];Long, Ting[3,4];Xu, Xiaofei[3,4];Tang, Jianting[1];Li, Tingzhen[1];Zhao, Shuangliang[3,4,5];Liu, Honglai[4,6]

机构：[1]Chongqing Three Gorges Univ, Sch Environm & Chem Engn, Key Lab Water Environm Evolut & Pollut Control Thr, Chongqing 404020, Peoples R China;[2]Henan Univ Chinese Med, Coll Pharm, Zhengzhou 450046, Peoples R China;[3]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[5]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc Int, Nanning 530004, Peoples R China;[6]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2022

卷号：605

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20223712705236);WOS:【SCI-EXPANDED(收录号:WOS:000854482800001)】；

基金：This work is supported by National Natural Science Foundation of China (No. 22108022, 91934302, and 21878078), and Natural Science Foundation of Chongqing (No. cstc2021jcyj-msxmX0005) , and Chongqing Doctoral "Through Train" Scientific Research Project (No. CSTB2022BSXM-JCX0133) , and the Dean Project of Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology (No. 2020Z002) , and Science and Technology Innovation Program of Wanzhou (No. wzstc20210310) .

语种：英文

外文关键词：Heterogeneous microgels; Swelling behavior; Oil; water interface; Molecular simulations; Thermoresponsive polymers

摘要：Due to their structural heterogeneity, solvent-swollen microgels are endowed with a variety of useful properties and important applications. However, a comprehensive understanding of the structural heterogeneity effects on swelling pathways and interfacial properties is vital. Herein, the structural evolution of heterogeneous microgels (HMs) with different various swelling levels and ingredient volume ratios is studied using dissipative particle dynamics simulations combined with atomistic Monte Carlo. For yolk-shell microgels (YSMs), hydrophobic yolk chains with a strong deswelling state and low yolk/shell ingredient volume ratios tend to be directly exposed to solvent surroundings, resulting in anisotropic and inhomogeneous morphologies. Conversely, core-shell micro-gels (CSMs) possess hydrophobic core chains that are embedded within a water-swellable shell to raise mixing entropy; while Janus-shaped microgels (JSMs) exhibit reconfigurable morphologies between mushroom and dumbbell. In contrast to homogeneous microgels, which form a monolayer of adsorption at the oil/water interface, HMs form a double-layer pancake, orienting their hydrophilic and lipophilic domains toward the preferred liquid. Importantly, as increasing the spatial symmetry, the interfacial malleability of heterogeneous microgels is reinforced, resulting in thin interface thickness and low interfacial tension. The exceptional struc-tural heterogeneity and nano-mechanochemical deformation of HMs dictate their interfacial properties, which should be highlighted during experimental fabrication.