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Title: Molecular simulation of composite interfaces
Authors: DENG MU
Keywords: Composite interfaces, Adhesion, Atomistic modeling, Molecular dynamics, force field, coarse grained molecular dynamics
Issue Date: 6-Aug-2006
Citation: DENG MU (2006-08-06). Molecular simulation of composite interfaces. ScholarBank@NUS Repository.
Abstract: In the present work, the interfaces of some coupling agents and matrix polymers in composites are studied with atomistic modeling and simulation. The polymer matrices used are polypropylene (PP), polycarbonate (PC) and epoxy. The coupling agents studied are gamma amino-propyl-triethoxysilane (AMPTES) and stearic-propyl-triethoxysilane (SPTES). Several interface models were built and the work of adhesion was calculated from molecular dynamics (MD) simulation. The separations of coupling-agents/matrix interfaces were simulated using MD calculations and the mechanical properties were obtained. Furthermore, Molecular dynamics simulation together with first principle DFT calculations were used to elucidate experimental observations of the response of PCL nanofibers subjected to tensile loads. A glass-epoxy interface with an extensively cross-linked epoxy system and silanes is also modeled. A set of new force fields to govern the dynamics and scission of the cross-linked polymer chains is proposed and formulated. The force field is a combination of the Lennard-Jones potential and inter-beads potential parameterized from ab initio molecular mechanics. Results of simulations using this potential to predict the adhesive and cohesive failures of the interfacial system and the mechanical properties are presented.
Appears in Collections:Ph.D Theses (Open)

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