文献类型：期刊文献

英文题名：Deswelling Dynamics of Thermoresponsive Microgel Capsules and Their Ultrasensitive Sensing Applications: A Mesoscopic Simulation Study

作者：Song, Xianyu[1,2];Bao, Bo[1,2];Tao, Jiabo[1,2];Zhao, Shuangliang[1,2];Han, Xia[3];Liu, Honglai[3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2019

卷号：123

期号：3

起止页码：1828

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20190306371173);WOS:【SCI-EXPANDED(收录号:WOS:000457067500034)】；

基金：This work is supported by the National Natural Science Foundation of China (nos. 21878078, 91534103, and 21808056) and the PetroChina Innovation Foundation (2017D-5007-0204). S.Z. acknowledges the support of the Fok Ying Tong Education Foundation (151069).

语种：英文

外文关键词：Controlled drug delivery - Targeted drug delivery - Dynamics - Nanogels - Morse potential - Molecular dynamics

摘要：Thermoresponsive microgels with a hollow capsule architecture have been widely used in drug delivery and molecular encapsulation, and their efficacy is contingent on the internal structure in the deswelling dynamics process. Despite a large number of experimental studies on microgels, proper theoretical methods based on an individual microgel capsule are still a few because of the complexity of the microgels. Herein, we first propose a novel methodology to investigate the structural properties and deswelling dynamics of microgel capsules by integrating a temperature-dependent Morse potential with Langevin dynamics simulation. Different properties, including volume phase transition temperature, temperature-dependent diameter, and structural morphologies of individual microgels, are assessed to rationalize our simulation method, and a good agreement between simulation predictions and experimental observations has been obtained. Depending on the system temperature, the morphological transition of three regimes in the shell structure is identified: scattered nanogels, progressively porous sponge gels, and dense ribbonlike gels. The temperature-switchable sensors composed of microgel capsules on the substrates are devised, which exhibit tunable reflectivity or thickness by simply varying the system temperature. Our mesoscale results provide helpful insights into the transient structure within the networked microgels and the design of smart polymeric nanomaterials, such as biosensors, drug delivery systems, and actuators.