The interfacial adhesion energies and subsequent adhesion strengths of adhesive/substrate pairs are the primary focus of this research paper.The interfacial energies of adhesion between adhesives and substrates were calculated using DFT (Density Functional Theory) - one of the sophisticated molecular orbital calculation methods.The calculation program was modified for precise calculations of energies in even larger systems consisting of more than 300atoms.Poly (butylacrylate-co-acrylicacid), -molar ratios 6:0, 5:1, and 4:2-were selected as model adhesives.Gold crystal surface and poly (dimethylsiloxane) surfaces were chosen as model substrates.In addition, other experiments were carried out to measure the adhesion strength of these adhesive/substrate pairs.As a result, good correlations were observed between the calculated energies and the measured strengths.Also, the energy decomposition analysis was done to determine the reason why acrylic acid content makes the interaction with gold's sureface stronger.The results indicate that the polarization and electrostatic interactions of acrylic acid are much greater than those of butyl acrylate with gold's surface.
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