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.
Highlights
This manuscript provides a comprehensive study of adhesion behavior and its governing mechanisms when polyimide undergoes various modes of detachment from silica glass
It is worth noting that the charge transfer complex (CT-complex) is expected to exist especially for the Aro PI structure because of strong electrostatic attractive forces between electron donor/acceptor in this type of PI6, 39 the chain-to-chain interactions and the chain rigidity in biphenyltetracarboxylic dianhydride (BPDA)-ODA could be stronger than those in butanetetracarboxylic dianhydride (BDA)-DMDC
Three different methods are employed within the framework of Steered Molecular Dynamics (SMD) simulation: pulling, peeling, and sliding
Summary
This manuscript provides a comprehensive study of adhesion behavior and its governing mechanisms when polyimide undergoes various modes of detachment from silica glass. Adhesive failure is observed when the detachment occurs without internal breakage of the two materials, while cohesive failure occurs when the bi-material stack is deformed severely This cohesive failure causes either the polymer chains to slip and leave residue on the surface of glass, or species such as hydroxyl groups on the glass surface break physically. Within this context, detailed investigation of the interfacial adhesion and its quantification under various conditions are important aspects for enhancing the structural integrity for these systems. The degree of humidity plays a significant role on interfacial properties between epoxy-bonded silica structures[14]
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