Estimating the Polymer−Metal Work of Adhesion from Molecular Dynamics Simulations

Abstract

The thermodynamic concept used to quantify adhesion on a fundamental molecular level is the work of adhesion. However, most of the experimental techniques give no, or very limited information about its magnitude. In this paper, a way to estimate the work of adhesion for copper-(acrylonitrile-butadienestyrene) (ABS) interface using molecular dynamics simulations is presented. The work of adhesion is calculated from the interactions between single molecules constituting the ABS polymer (poly(styreneco-acrylonitrile) and polybutadiene molecules) and copper (oxide) surface, using their van der Waals contact area. The calculated work of adhesion seems to be independent of the number of polymer molecules present on the copper surface, monomer residue unit sequence within the polymer molecule, and the type of copper surface. Introduction of oxygen atoms to the metallic surface and the polymer molecules significantly increases the work of adhesion. The highest work of adhesion was found between the oxidized copper surface and high oxygen content copolymer poly(styrene-alt-maleic anhydride). Results are shown to qualitatively correspond to previously reported experimental observations.

Establishment of the Mesoscale Parameters for Separation: A Nonequilibrium Molecular Dynamics Model

“…To describe the interatomic interactions of the interface, the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field, has been utilized with a cutoff distance set at 9.5 Å. Due to the fact that parameterization of the COMPASS force field has been conducted by fitting against a wide range of experimental data for organic and inorganic compounds, it has been commonly applied in studying the polymer-metal interfaces [29][30][31].…”

The effect of soft bake on adhesion property between SU‐8 photoresist and Ni substrate by molecular dynamics simulation

“…In the simulation, the interfacial work of adhesion between SU‐8 photoresist and Ni substrate was acquired with the interfacial intermolecular interaction energy and interfacial area 13. The work of adhesion is given by where A is the van der Waals contact area.…”

Establishment of the coarse grained parameters for epoxy-copper interfacial separation

“…Due to the fact that parameterization of the COMPASS forcefield has been conducted by fitting against a wide range of experimental data for organic and inorganic compounds, it has been commonly applied in studying the polymer-metal interfaces. [29][30][31] The initial configuration of the model is illustrated in Fig. 1.…”