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Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study

Summary

This slug records a duplicate PDF path for the Polymer (2016) article DOI 10.1016/j.polymer.2016.06.017 on polyimide adhesion to silica glass, with file papers/ReaxFF_others/kyonming et.al. 2016 polymer.pdf (distinct SHA-256 from [[2016min-polymer-98-2-interfacial-adhesion]] using Corning_Samsung_polymer_2016.pdf). The peer-reviewed work investigates adhesion relevant to flexible display manufacturing: steered molecular dynamics (SMD) with a reactive force field (ReaxFF) pulls polyimide films from SiO₂ glass to obtain potentials of mean force (PMF), pulling distance, and pulling force, relating response to coefficient of thermal expansion and chain conformation near the interface. The abstract states that polyimides with lower thermal expansion require greater peak force but shorter pull distance for full detachment; chains near the interface dominate the molecular response due to stronger adhesion to glass; bond and Coulomb terms from the interatomic potential dominate deformation energy; and failure mode analysis indicates adhesive failure as the dominant mechanism across polyimide types considered. Industry co-authors from Samsung-affiliated labs and Corning situate the motivation in flexible display process reliability, where debonding from carrier glass must be controlled—this context is developed in the introduction of the full article.

Methods

Simulation paradigm. Same LAMMPS ReaxFF SMD description as [[2016min-polymer-98-2-interfacial-adhesion]]: 3D periodic polyimide–SiO₂ hybrid supercells, 1 ns NVT relaxation at 300 K, 1 ns NPT at 300 K/1 atm in x/y only, Nose-Hoover thermostat and barostat (100 fs / 1000 fs damping), 0.5 fs velocity Verlet integration, then NVT SMD pulls at 50 m/s with 100 kcal/mol/Ų spring constant. External electric fields and umbrella/replica/metadynamics are not used (N/A). Pressure during the pull is N/A (NVT).

Findings

Same abstract-level results as 2016min-polymer-98-2-interfacial-adhesion: lower thermal expansion correlates with higher peak pull force yet shorter pull distance to detach polyimide from silica, and interfacial chains dominate the mechanical response. Multiple polyimide chemistries share one silica substrate under identical SMD settings, with CTE as the main materials knob for PMF, force, and distance trade-offs. Steered-MD path dependence and pull-rate effects are general limitations of Jarzynski/PMF workflows—see the discussion in the registered PDF.

Corpus note. Duplicate PDF path (papers/ReaxFF_others/kyonming et.al. 2016 polymer.pdf); use the primary slug for figure-quality PMF plots when scans differ.

Limitations

Two PDFs for one DOI require operators to track which blob is canonical for figures. ReaxFF adhesion numbers are model-dependent. SMD pulling speeds and spring constants (given in the article) set the Jarzynski/PMF interpretation window; reported forces are path-dependent in the usual steered-MD sense and should be compared to experiment only with that caveat.

Relevance to group

Illustrates ReaxFF SMD for organic–oxide interfaces—adhesion, display substrates, and packaging.

Citations and evidence anchors

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