同济大学学报（自然科学版）2025，Vol.53Issue(3)：462-470,9.DOI:10.11908/j.issn.0253-374x.23255
含水环境高聚物注浆材料交联过程与微观结构演变模拟
Simulation of Crosslinking Process and Microstructure Evolution of Polymer Grouting Material in Watery Environments
摘要
Abstract
To address the influence of water molecules participating in the crosslinking reaction on the crosslinking process and microstructure characteristics of polymer grouting material in watery environments,cross-linked polyurethane models with different water molecule mass fractions were constructed and molecular dynamics simulations were performed to calculate the number of water molecules participating in the crosslinking reaction,glass transition temperature,and free volume of systems with different water molecule mass fractions.Additionally,a method for calculating the uniformity of crosslinking distribution was proposed.The results show that as the water content increases,the number of water molecules participating in the crosslinking reaction first gradually increase and then stabilize,because the volume of water molecule clusters increases with the increase of water molecule mass fraction,which limits the participation of water molecules in crosslinking reaction.With higher water content, the glass transition temperature of cross-linked polyurethane is lower and the free volume is smaller. Water molecules participating in the crosslinking reaction improve the uniformity of crosslinking distribution in the model. As the water content increases, the crosslinking distribution of the model becomes more uniform. The current results will provide valuable theoretical reference for understanding the reaction process and evaluating the performance of polymer grouting materials in watery environments, as well as for the design and development of these materials in engineering applications.关键词
分子动力学模拟/微观结构/高聚物/交联分布/自由体积Key words
molecular dynamics simulation/microstructure/polymer/crosslinking distribution/free volume分类
建筑与水利引用本文复制引用
王翠霞,武永深,袁灵修,张超,方宏远,朱朋佳..含水环境高聚物注浆材料交联过程与微观结构演变模拟[J].同济大学学报（自然科学版）,2025,53(3):462-470,9.基金项目
国家自然科学基金(52178368,51909242,52009125) （52178368,51909242,52009125）
河南省自然科学基金重点项目(232300421137) （232300421137）
河南省高校科技创新团队和人才培养计划(23IRTSTHN004,23HASTIT007) （23IRTSTHN004,23HASTIT007）
中国博士后基金(2020TQ0285,2022M722882) （2020TQ0285,2022M722882）
黄河实验室(郑州大学)一流课题(YRL22LT07) （郑州大学）
安徽省自然科学基金水科学联合基金(2308085US15) （2308085US15）
