Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass

Kyoungmin Min, Aravind R. Rammohan, Hyo Sug Lee, Jaikwang Shin, Sung Hoon Lee, Sushmit Goyal, Hyunhang Park, John C. Mauro, Ross Stewart, Venkatesh Botu, Hyunbin Kim, Eunseog Cho

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Abstract

This manuscript provides a comprehensive study of adhesion behavior and its governing mechanisms when polyimide undergoes various modes of detachment from silica glass. Within the framework of steered molecular dynamics, we develop three different adhesion measurement techniques: pulling, peeling, and sliding. Such computational methodologies can be applied to investigate heterogeneous materials with differing interfacial adhesion modes. Here, a novel hybrid potential involving a combination of the INTERFACE force field in conjunction with ReaxFF and including Coulombic and Lennard-Jones interactions is employed to study such interfaces. The studies indicate that the pulling test requires the largest force and the shortest distance to detachment as the interfacial area is separated instantaneously, while the peeling test is observed to exhibit the largest distance for detachment because it separates via line-by-line adhesion. Two kinds of polyimides, aromatic and aliphatic type, are considered to demonstrate the rigidity dependent adhesion properties. The aromatic polyimide, which is more rigid due to the stronger charge transfer complex between chains, requires a greater force but a smaller distance at detachment than the aliphatic polyimide for all of the three methodologies.

Original languageEnglish (US)
Article number10475
JournalScientific reports
Volume7
Issue number1
DOIs
StatePublished - Dec 1 2017

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Min, K., Rammohan, A. R., Lee, H. S., Shin, J., Lee, S. H., Goyal, S., Park, H., Mauro, J. C., Stewart, R., Botu, V., Kim, H., & Cho, E. (2017). Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass. Scientific reports, 7(1), [10475]. https://doi.org/10.1038/s41598-017-10994-8