Molecular Design of Self-Assembled Monolayer (SAM) Coupling Agent for Reliable Interfaces by Molecular Dynamics Simulation

Book chapter (2011)

Authors

K.Y. Wong Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
H. Fan Applied Geophysics and Petrophysics - CEG
Kouchi Zhang Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
MMF Yuen External organisation
Research Group
Computational Design and Mechanics (Mechanical, Maritime and Materials Engineering) (TU Delft)
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Published Date

2011

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Precision and Microsystems Engineering

Research Group

Computational Design and Mechanics

Abstract

This chapter aims at developing molecular modeling methodology to select a thiol-based self assembly monolayer (SAM) as a coupling agent for achieving a reliable epoxy-copper interfacial adhesion under moisture conditions. Moisture diffusion and interfacial energy is evaluated using molecular dynamics simulations. The qualitative agreement of the calculated interfacial energy with the experimental adhesion energy demonstrates that the molecular dynamics method is an effective way in selecting the coupling agent candidates.