我們已經利用分子動力學的技術模擬計算聚合物分子在氧化鋁表面的吸附現象,結果發現聚合物具有烷基支鏈時,會減低其吸附力;而聚合物具有官能基時,吸附力則增加。另外,我們發現在聚合物的骨架中增加亞甲基(-CH/sub 2/-)的數目,吸附力會明顯增加。在此我們模擬 polyalcohol系列聚合物與理想氧化鋁(aluminum oxide)表面間的交互作用力,發現如有適當的烷基支鍵,將減低分子的凝聚力,進而增加聚合物分子和氧化鋁表面的吸附力。 An ongoing program in our laboratory has studied to elucidate the effect of polymers on aluminum oxide. The simulations illustrated that the adsorption energy based on the geometric structure of monomers. The value of adsorption energy decreases as the polymer chains with alkyl side groups in the backbone, whereas the polymer chain with functional groups increases adsorption energy. We also resolved the polymer chains with more -CH/sub 2/- or functional groups in the framework that can increase the adsorption energy absolutely. Here, we use molecular dynamics (MD) techniques to carry out the simulations of the interactions of polyalcohol oligomers with idealized alumina surface. The simulations illustrated that decreases the condensed energy of polymer molecule and increases adsorption energy as the polymer chains with suitable alkyl side groups.
第十九屆高分子研討會論文專輯第十二卷第一冊=Proceedings of the 19th ROC Polymer Symposium 1996，頁613-616