Molecular Dynamics Study on Hydrothermal Response of PNIPAM:From Single Chain to Cross-Linked Polymer  

作　　者：Xianzhi Chen Dong Niu Hongtao Gao Mu Du 

机构地区：[1]Institute of Refrigeration&Cryogenics Engineering,Dalian Maritime University,Dalian,116026,China [2]Institute for Advanced Technology,Shandong University,Jinan,250061,China [3]Shenzhen Research Institute of Shandong University,Shandong University,Shenzhen,518057,China

出　　处：《Frontiers in Heat and Mass Transfer》2024年第6期1743-1760,共18页热量和质量传递前沿（英文）

基　　金：supported by National Natural Science Foundation of China(No.52206073);Fundamental Research Funds for the Central Universities(No.3132023119);Guangdong Basic and Applied Basic Research Foundation(Nos.2024A1515011379 and 2023A1515110613).

摘　　要：Thermosensitive hydrogel can integrate vapor molecular capture,in-situ liquefaction,and thermal-induced water release for freshwater capture.This study aimed to examine the dynamic behavior of poly(N-isopropylacrylamide)(PNIPAM)single chain and cross-linking thermosensitive hydrogel through molecular dynamics simulation.Specifically,the impact of lower critical solution temperature(LCST)on the conformation of polymer chain and the interaction between water and polymer chain were also investigated.The polymer chain conformation underwent a transition from coil to globule when the temperature exceeded the LCST,indicating the temperature responsiveness of PNIPAM.Additionally,thermosensitive hydrogel samples with different cross-linking degrees(DOC)were studied,and relevant parameters such as the number of free water,the diffusion coefficient of water,and the pore size distribution were counted to evaluate the temperature responsiveness and water release characteristics of thermosensitive hydrogel.

关 键 词：Thermosensitive hydrogel water harvesting coil to globule CROSS-LINKED molecular dynamics simulation 

分 类 号：O63[理学—高分子化学]