含氟聚合物包覆铝粉的分子动力学计算

摘要

The interaction between different fluoropolymers and Al2 O3 crystal surface,sodium dodecylbenzenesul-fonate (SDBS)and Al2 O3 crystal surface,different fluoropolymers and SDBS were studied by means of molecular dynamics simulation.The diffusion rates of O2 molecules in three fluoropolymers of different configurations were calculated.Taking F2311 as an example,the diffusion rates of O2 in F2311 under different chain number,different temperatures and different polymerization degrees were calculated.The results show that the binding energies of F2311,F2603 and F2462 combining with Al2O3(0 0 1)crystal plane are 1798.24,3817.39 and 1047.22kJ/mol,respec-tively.The binding energy between SDBS and Al2 O3 (0 0 1 )crystal plane is significantly greater than that between fluoropolymer and Al2 O3 (001 )crystal plane and it increases with the number of SDBS.The binding energies of F2311-SDBS,F2603-SDBS and F2462-SDBS are 1 218.97,1 243.05 and 1 338.06 kJ/mol,respectively.The order of the diffusion rate of O2 in F2311 is affected by polymer kinds and polymer configurations.It decreases as F2311 chain number and the polymerizetion degree of F2311 increase,and increases as the temperature increases.%利用分子动力学模拟研究了不同含氟聚合物（F2311、F2603及F2462）、十二烷基苯磺酸钠（SDBS）与Al2 O3（001）晶面的相互作用以及SDBS与3种含氟聚合物的相互作用，进一步利用分子动力学计算了 O2分子在不同构型的3种含氟聚合物膜中的扩散速率。以F2311为例，计算了不同分子链个数、温度和不同聚合度条件下 O2分子在F2311膜中的扩散速率。结果表明，F2311、F2603及 F2462与 Al2O3（001）晶面的结合能分别为1798．24、3817．39及1047．22kJ／mol；SDBS与Al2O3（001）晶面的结合能显著大于含氟聚合物与Al2O3（001）晶面的结合能，并随着SDBS个数的增加而增大；F2311、F2603及F2462与SDBS的结合能分别为1218．97、1243．05及1338．06 kJ／mol；O2在含氟聚合物膜中的扩散速率受聚合物种类及构型影响，O2在F2311膜中的扩散速率随着F2311分子链个数及聚合度的增加而减小，随着温度的升高而增大。