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Interface Characterization Between Polyethylene/ Silica in Engineered Cementitious Composites by Molecular Dynamics

Shuai Zhou1, Nam Vu-Bac2, Behrouz Arash3

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Summary
This summary is machine-generated.

Molecular dynamics simulations reveal that coupling agents significantly enhance the adhesion between polyethylene (PE) and silica, improving the interfacial properties crucial for controlling cracks in engineered cementitious composites (ECC).

Keywords:
ECCautogenous healinginterfaceself-healing concrete

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Area of Science:

  • Materials Science and Engineering
  • Computational Materials Science
  • Civil Engineering

Background:

  • Polyethylene (PE) is extensively used in engineered cementitious composites (ECC) to manage crack width.
  • Understanding the interfacial properties between PE and concrete is vital for developing ECC with limited crack widths.

Purpose of the Study:

  • To investigate the tensile failure and adhesion properties of the amorphous polyethylene/silica (PE/S) interface using molecular dynamics.
  • To interpret the PE/concrete interface by studying the PE/S system.
  • To analyze the influence of PE chain length, PE chain number, and surface coupling agents on interfacial adhesion.

Main Methods:

  • Molecular dynamics simulations were employed to model the PE/S interface.
  • Analysis included tensile failure, adhesion properties, density profiles, potential energy evolution, and thermodynamic work of adhesion.
  • The effect of coupling agents on the silica surface was systematically studied.

Main Results:

  • Interfacial adhesion strength increased significantly when coupling agents were applied to the silica surface compared to unmodified silica.
  • The study characterized the failure process, density profiles, and potential energy changes at the PE/S interface.
  • The thermodynamic work of adhesion was evaluated, quantifying the interfacial bonding.

Conclusions:

  • Coupling agents enhance the interfacial adhesion between polyethylene and silica.
  • This improved adhesion is key to understanding and optimizing the PE/concrete interface in ECC.
  • The findings are expected to contribute to the development of ECC with effectively restricted crack widths.