Interfacial adhesion behavior of polyimides on silica glass

A molecular dynamics study

Kyoungmin Min, Yaeji Kim, Sushmit Goyal, Sung Hoon Lee, Matt McKenzie, Hyunhang Park, Elizabeth S. Savoy, Aravind R. Rammohan, John Mauro, Hyunbin Kim, Kyungchan Chae, Hyo Sug Lee, Jaikwang Shin, Eunseog Cho

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

We investigate the adhesion behavior between polyimide and silica glass using molecular dynamics simulations, which is important for improving the manufacturing process of flexible displays. Various polyimides are simulated to understand the complex adhesion mechanisms that occur at the interface with inorganic glass. Through the pulling process implemented within the framework of steered molecular dynamics using reactive force-field, we calculate properties such as potential of mean force, pulling distance, and pulling force, which govern the adhesion behavior at the polymer-glass interface. It is found that a polyimide with a lower coefficient of thermal expansion requires a greater force but a shorter pulling distance to completely detach it from the silica surface. The change in the chain conformation during the pulling process reveals that polyimide chains near the interface dominate the molecular response due to their stronger adhesion to the glass surface. The decomposed energy terms from the interatomic potential indicate that the contribution from bonds and coulombic energy play the most significant role in the deformation of the system. Finally, failure mode analysis demonstrates that adhesive failure is the dominant mechanism regardless of the type of polyimide.

Original languageEnglish (US)
Pages (from-to)1-10
Number of pages10
JournalPolymer
Volume98
DOIs
StatePublished - Aug 19 2016

Fingerprint

Fused silica
Polyimides
Molecular dynamics
Adhesion
Glass
Flexible displays
Silicon Dioxide
Failure modes
Thermal expansion
Conformations
Adhesives
Polymers
Silica
Computer simulation

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

Cite this

Min, K., Kim, Y., Goyal, S., Lee, S. H., McKenzie, M., Park, H., ... Cho, E. (2016). Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study. Polymer, 98, 1-10. https://doi.org/10.1016/j.polymer.2016.06.017
Min, Kyoungmin ; Kim, Yaeji ; Goyal, Sushmit ; Lee, Sung Hoon ; McKenzie, Matt ; Park, Hyunhang ; Savoy, Elizabeth S. ; Rammohan, Aravind R. ; Mauro, John ; Kim, Hyunbin ; Chae, Kyungchan ; Lee, Hyo Sug ; Shin, Jaikwang ; Cho, Eunseog. / Interfacial adhesion behavior of polyimides on silica glass : A molecular dynamics study. In: Polymer. 2016 ; Vol. 98. pp. 1-10.
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abstract = "We investigate the adhesion behavior between polyimide and silica glass using molecular dynamics simulations, which is important for improving the manufacturing process of flexible displays. Various polyimides are simulated to understand the complex adhesion mechanisms that occur at the interface with inorganic glass. Through the pulling process implemented within the framework of steered molecular dynamics using reactive force-field, we calculate properties such as potential of mean force, pulling distance, and pulling force, which govern the adhesion behavior at the polymer-glass interface. It is found that a polyimide with a lower coefficient of thermal expansion requires a greater force but a shorter pulling distance to completely detach it from the silica surface. The change in the chain conformation during the pulling process reveals that polyimide chains near the interface dominate the molecular response due to their stronger adhesion to the glass surface. The decomposed energy terms from the interatomic potential indicate that the contribution from bonds and coulombic energy play the most significant role in the deformation of the system. Finally, failure mode analysis demonstrates that adhesive failure is the dominant mechanism regardless of the type of polyimide.",
author = "Kyoungmin Min and Yaeji Kim and Sushmit Goyal and Lee, {Sung Hoon} and Matt McKenzie and Hyunhang Park and Savoy, {Elizabeth S.} and Rammohan, {Aravind R.} and John Mauro and Hyunbin Kim and Kyungchan Chae and Lee, {Hyo Sug} and Jaikwang Shin and Eunseog Cho",
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Min, K, Kim, Y, Goyal, S, Lee, SH, McKenzie, M, Park, H, Savoy, ES, Rammohan, AR, Mauro, J, Kim, H, Chae, K, Lee, HS, Shin, J & Cho, E 2016, 'Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study', Polymer, vol. 98, pp. 1-10. https://doi.org/10.1016/j.polymer.2016.06.017

Interfacial adhesion behavior of polyimides on silica glass : A molecular dynamics study. / Min, Kyoungmin; Kim, Yaeji; Goyal, Sushmit; Lee, Sung Hoon; McKenzie, Matt; Park, Hyunhang; Savoy, Elizabeth S.; Rammohan, Aravind R.; Mauro, John; Kim, Hyunbin; Chae, Kyungchan; Lee, Hyo Sug; Shin, Jaikwang; Cho, Eunseog.

In: Polymer, Vol. 98, 19.08.2016, p. 1-10.

Research output: Contribution to journalArticle

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T1 - Interfacial adhesion behavior of polyimides on silica glass

T2 - A molecular dynamics study

AU - Min, Kyoungmin

AU - Kim, Yaeji

AU - Goyal, Sushmit

AU - Lee, Sung Hoon

AU - McKenzie, Matt

AU - Park, Hyunhang

AU - Savoy, Elizabeth S.

AU - Rammohan, Aravind R.

AU - Mauro, John

AU - Kim, Hyunbin

AU - Chae, Kyungchan

AU - Lee, Hyo Sug

AU - Shin, Jaikwang

AU - Cho, Eunseog

PY - 2016/8/19

Y1 - 2016/8/19

N2 - We investigate the adhesion behavior between polyimide and silica glass using molecular dynamics simulations, which is important for improving the manufacturing process of flexible displays. Various polyimides are simulated to understand the complex adhesion mechanisms that occur at the interface with inorganic glass. Through the pulling process implemented within the framework of steered molecular dynamics using reactive force-field, we calculate properties such as potential of mean force, pulling distance, and pulling force, which govern the adhesion behavior at the polymer-glass interface. It is found that a polyimide with a lower coefficient of thermal expansion requires a greater force but a shorter pulling distance to completely detach it from the silica surface. The change in the chain conformation during the pulling process reveals that polyimide chains near the interface dominate the molecular response due to their stronger adhesion to the glass surface. The decomposed energy terms from the interatomic potential indicate that the contribution from bonds and coulombic energy play the most significant role in the deformation of the system. Finally, failure mode analysis demonstrates that adhesive failure is the dominant mechanism regardless of the type of polyimide.

AB - We investigate the adhesion behavior between polyimide and silica glass using molecular dynamics simulations, which is important for improving the manufacturing process of flexible displays. Various polyimides are simulated to understand the complex adhesion mechanisms that occur at the interface with inorganic glass. Through the pulling process implemented within the framework of steered molecular dynamics using reactive force-field, we calculate properties such as potential of mean force, pulling distance, and pulling force, which govern the adhesion behavior at the polymer-glass interface. It is found that a polyimide with a lower coefficient of thermal expansion requires a greater force but a shorter pulling distance to completely detach it from the silica surface. The change in the chain conformation during the pulling process reveals that polyimide chains near the interface dominate the molecular response due to their stronger adhesion to the glass surface. The decomposed energy terms from the interatomic potential indicate that the contribution from bonds and coulombic energy play the most significant role in the deformation of the system. Finally, failure mode analysis demonstrates that adhesive failure is the dominant mechanism regardless of the type of polyimide.

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