Abstract
An amorphous polyethylene/silica (PE/S) interface exists in many materials. However, the research of the interfacial properties at microscale is lacking. Shear failure and adhesion properties of an amorphous PE/S interface are studied by molecular dynamics. The effects of PE chain length, the number of chains, and coupling agents on the shear behavior and interfacial adhesion are investigated. It is found that the modified silica (mS) surface induces an increase in the adhesion strength compared to unmodified S. The damage process and failure mode of the PE/S and PE/mS interface are analyzed at microscale. The contribution of bond length, bond angle, torsional potentials, and nonbonded energy is estimated as a function of the shear deformation to clarify the deformation mechanisms. The energy partitioning results indicate that the elastic, yield, and postyielding regions are mostly controlled by the nonbonded interactions. The dihedral motions of the chains also have an influence. Furthermore, the simulation results exhibit how the internal mechanism evolves with the shear deformation.
Highlights
Organic-inorganic interface exists in many material systems that can be found broadly in natural and synthetic materials, such as polyethylene/silica (PE/S) interfaces that are found in composites [1]
Molecular dynamics (MD) is an effective method to study the microscopic properties of a material
Some researchers used it to study the properties of bi-material systems, such as the chitin/protein interface [9], polyethylene/graphene interface [10], epoxy/S interface [11], carbon fiber reinforced polymers/wood interface [12], polyimides/S glass interface [13], hexagonal boron nitride/polyethylene interface [14], dihydroxyphenylalanine/S interface [15], S/polystyrene interface [16], carbon nanotubes/epoxy interface [17], polyvinylidene fluoride binder/copper interface [18], epoxy/copper interface [19], etc
Summary
Organic-inorganic interface exists in many material systems that can be found broadly in natural and synthetic materials, such as polyethylene/silica (PE/S) interfaces that are found in composites [1]. Based on prior experimental and numerical research on interfacial properties of bonded systems [2,3,4,5,6,7,8], it is known that the structural and mechanical integrity of the interface is highly affected by the physical and chemical interactions between the interface and the surrounding region at the microscale. The integrity of the bonded material system can be studied from a fundamental perspective by monitoring the interactions between two materials along the interfacial region at a molecular level by MD. It is well known that coupling agents [20] and surfactant [21] can enhance molecular bonding between the polymer matrix and inorganic particulates, and strengthen the interfacial adhesion. Internal mechanisms that are associated with chain movement are evaluated during the process to study the interface behavior
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