无机改性蒙脱石的EET计算及其与PMMA复合

 采用固体与分子经验电子理论(EET)对自制的钾蒙脱石(K-MMT)和镁蒙脱石(Mg-MMT)的层间作用力进行计算与分析,并对乳液插层聚合法制备的PMMA/K-MMT和PMMA/Mg-MMT复合材料进行XRD表征.EET研究结果表明,K-MMT和Mg-MMT中,片层表面与其吸附的K⁺和Mg²⁺之间的结合能分别为92.32 kJ/mol和0.06 kJ/mol,相对于K-MMT而言,Mg-MMT更容易以片层形式分散到聚合物基体中.XRD表征结果表明,K-MMT以团聚形式分散在PMMA基体中,而Mg-MMT均匀分散于PMMA基体中,验证了EET分析所得结论.

On empirical electron theory of solids and molecules calculation and synthesis with PMMA of inorgano-montmorillonite

According to the characterization of XRD and the choice of structure unit,the crystal lattice parameters of inorgano-montmorillonite(K-MMT and Mg-MMT) have been determined.The binding energies existing between layers of K-MMT and Mg-MMT have been calculated and analyzed by Empirical Electron Theory of Solids and Molecules(EET) respectively.PMMA/K-MMT and PMMA/Mg-MMTcomposites have been prepared via common emulsion polymerization,characterized by XRD respectively.The research of EET shows that the binding energies between layer surface and adsorptional K+(K-MMT) and Mg2+(Mg-MMT) are 92.32 kJ/mol and 0.06 kJ/mol respectively.Combined with the order of metal activity(K>Mg),it can be observed that compared with K-MMT,Mg-MMT is easier to disperse in the polymer matrix in the shape of single layer.The analysis of XRD shows that the distribution of K-MMT in PMMA is uneven with large agglomeration,while that of Mg-MMT in PMMA is homogeneous,which agrees with the conclusion obtained by EET.