Characterizing the Fundamental Adhesion of Polyimide Monomers on Crystalline and Glassy Silica Surfaces: A Molecular Dynamics Study

Sushmit Goyal, Hyun Hang Park, Sung Hoon Lee, Elizabeth Savoy, Mathew E. McKenzie, Aravind R. Rammohan, John Mauro, Hyunbin Kim, Kyoungmin Min, Eunseog Cho

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Understanding the interaction between polyimide and inorganic surfaces is vital in controlling interfacial adhesion behavior. Here, molecular dynamics simulations are employed to study the adhesion of polyimide on both crystalline and glassy silica surfaces, and the effects of hydroxylation, silica structure, and polyimide chemistry on adhesion are investigated. The results reveal that polyimide monomers have stronger adhesion on hydroxylated surfaces compared to nonhydroxylated surfaces. Also, adhesion of polyimide onto silica glass is stronger compared to the corresponding crystalline surfaces. Finally, we explore the molecular origins of adhesion to understand why some polyimide monomers like Kapton have a stronger adhesion per unit area (adhesion density) than others like BPDA-APB. We find this occurs due to a higher density of oxygen's in the Kapton monomer, which we found to have the highest contribution to adhesion density.

Original languageEnglish (US)
Pages (from-to)23631-23639
Number of pages9
JournalJournal of Physical Chemistry C
Volume120
Issue number41
DOIs
StatePublished - Oct 20 2016

Fingerprint

polyimides
Polyimides
Silicon Dioxide
Molecular dynamics
adhesion
Adhesion
monomers
Monomers
Silica
molecular dynamics
silicon dioxide
Crystalline materials
Kapton (trademark)
Hydroxylation
antiphase boundaries
silica glass
Fused silica
chemistry
Oxygen
Computer simulation

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Goyal, Sushmit ; Park, Hyun Hang ; Lee, Sung Hoon ; Savoy, Elizabeth ; McKenzie, Mathew E. ; Rammohan, Aravind R. ; Mauro, John ; Kim, Hyunbin ; Min, Kyoungmin ; Cho, Eunseog. / Characterizing the Fundamental Adhesion of Polyimide Monomers on Crystalline and Glassy Silica Surfaces : A Molecular Dynamics Study. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 41. pp. 23631-23639.
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Characterizing the Fundamental Adhesion of Polyimide Monomers on Crystalline and Glassy Silica Surfaces : A Molecular Dynamics Study. / Goyal, Sushmit; Park, Hyun Hang; Lee, Sung Hoon; Savoy, Elizabeth; McKenzie, Mathew E.; Rammohan, Aravind R.; Mauro, John; Kim, Hyunbin; Min, Kyoungmin; Cho, Eunseog.

In: Journal of Physical Chemistry C, Vol. 120, No. 41, 20.10.2016, p. 23631-23639.

Research output: Contribution to journalArticle

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AU - Goyal, Sushmit

AU - Park, Hyun Hang

AU - Lee, Sung Hoon

AU - Savoy, Elizabeth

AU - McKenzie, Mathew E.

AU - Rammohan, Aravind R.

AU - Mauro, John

AU - Kim, Hyunbin

AU - Min, Kyoungmin

AU - Cho, Eunseog

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AB - Understanding the interaction between polyimide and inorganic surfaces is vital in controlling interfacial adhesion behavior. Here, molecular dynamics simulations are employed to study the adhesion of polyimide on both crystalline and glassy silica surfaces, and the effects of hydroxylation, silica structure, and polyimide chemistry on adhesion are investigated. The results reveal that polyimide monomers have stronger adhesion on hydroxylated surfaces compared to nonhydroxylated surfaces. Also, adhesion of polyimide onto silica glass is stronger compared to the corresponding crystalline surfaces. Finally, we explore the molecular origins of adhesion to understand why some polyimide monomers like Kapton have a stronger adhesion per unit area (adhesion density) than others like BPDA-APB. We find this occurs due to a higher density of oxygen's in the Kapton monomer, which we found to have the highest contribution to adhesion density.

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