分子軌道法による酸化物クラスターとポリイミド基材界面強度に関する研究(OS7b 界面と接着・接合の力学)

概要

論文の詳細を見る
Adsorption processes between a silica cluster and a poly-(p-phenylene pyromellitimide) substrate are investigated by the atomistic calculations combining with the semi-empirical molecular orbital method and the algorisms that can fmd minimum energy paths in the chemical bonding process. Especially, the activation and sorption energies in the reactions are estimated from the optimal reaction path. From the simulations, we fmd that the chemical bonding occurs between a silica cluster and polyimide substrate surface, and the sorption energy defined by the sum of physisorption and chemisorption energy are evaluated. Moreover, we discuss the interfacial strength of silica/polyimide substrate using the optimal minimum energy paths.
一般社団法人日本機械学会の論文
2004-11-17