Molecular dynamics study of interfacial bonding strength of self-assembled monolayer-coated Au-epoxy and Au-Au systems

► A comparative study of Au substrate and SAMs on the bonding strength. ► SH(CH2)nNH2 consists of the highest elastic modulus, followed by the SH(CH2)nOH and the SH(CH2)nCH3. ► The maximal interfacial bonding strength in SH(CH2)nCH3 SAM-coated Au-Au joint is at the chain length n = 8. In SH(CH2)nCH3 SAM-coated Au-epoxy system, minimum is at n = 4 and maximum at n = 10. ► The Au(1 1 1) would outperform the Au(1 0 0) substrate in the interfacial bonding strength of the SAM-coated Au-epoxy system, but a totally opposite result for the SAM-coated Au-Au joint.