水と酸素の存在下におけるPFPE潤滑膜のメカノケミカル反応の分子動力学解析

抄録

Using molecular dynamics with our developed reactive force field, we investigated the effect of water and/or oxygen on the mechanochemical reaction of nanometer-thick perfluoropolyether D-4OH films at the head–disk interface of heat-assisted magnetic recording. The simulation results showed that the presence of oxygen, water, or both accelerated the mechanochemical reaction of D-4OH. For oxygen only, no decomposition reaction occurred, and oxidation reactions were observed in which an oxygen molecule was inserted between the C–C bond in the end group of D-4OH. In contrast, in the presence of water, hydrolysis decomposition reactions at the C–O bond in the end group of D-4OH occurred frequently, and polymerization reactions were also observed.