聚丙烯酰胺水溶液的分子动力学模拟研究
Research of molecular dynamics simulations of polyacrylamide water solution
王方略 1张力雯 2张东晨 3徐敬尧 3吴学凤 4邓胜松4
作者信息
- 1. 淮南师范学院生物工程学院,安徽 淮南 232038
- 2. 淮南师范学院机械与电气工程学院,安徽 淮南 232038
- 3. 安徽理工大学材料科学与工程学院,安徽 淮南 232001
- 4. 合肥工业大学食品与生物工程学院,安徽 合肥 230009
- 折叠
摘要
为模拟实际选煤过程中产生的含聚污水,采用分子动力学的方法,选择COMPASS II力场,分别对含非离子型聚丙烯酰胺(NPAM)的水溶液体系和含阴离子型聚丙烯酰胺(HPAM)的水溶液体系进行模拟.通过分析聚合物的平衡构象、均方位移曲线、径向分布函数、扩散轨迹及均方回转半径等,进一步探究聚丙酰胺(PAM)水溶液的微观结构与高分子溶液性质的关系.研究结果表明:NPAM在溶液中形成疏水内核球体而悬浮,而HPAM在溶液底部聚集;含HPAM的水溶液中水分子比含NPAM的水溶液中水分子扩散系数较大;HPAM表面与附近水分子作用数较多,形成强氢键;HPAM在溶液中水分子位移和活动范围都比NPAM中水分子大;在水溶液中NPAM比HPAM更好地舒展.
Abstract
In order to simulate the polymer-containing sewage produced in the actual coal preparation process,the non-ionic polyacrylamide(NPAM)and the anionic polyacrylamide(HPAM)aqueous solution system are simulated by molecular dynamics method,and the COMPASS II force field is selected.By analyzing equilibrium conformation,curve of mean square displacement,radial distribution function,diffusion trajectory and mean square radius of gyration,the relationship between the properties of polymer solution and the microstructure of polyacrylamide(PAM)in aqueous solution are further explored.The results show that NPAM formed a sphere with the hydrophobic core,and is suspended in the solution,while HPAM aggregated at the bottom of the solution.The diffusion coefficient of water molecules in HPAM solution is larger than that in NPAM solution.HPAM surface has more interactions with nearby water molecules,and forms strong hydrogen bonds.The displacement and motion range of water molecules in HPAM solution are larger than that in NPAM.NPAM is stretched better than HPAM in water solution.
关键词
分子动力学/扩散系数/阴离子型聚丙烯酰胺(HPAM)/非离子型聚丙烯酰胺(NPAM)/含聚污水Key words
molecular dynamics/diffusion coefficient/anionic polyacrylamide(HPAM)/non-ionic polyacrylamide(NPAM)/polymer-containing sewage引用本文复制引用
基金项目
国家自然科学基金(52174231)
国家自然科学基金(51274012)
淮南师范学院稳定人才基金(BSKYQDJ)
出版年
2024
NETL
NSTL
万方数据