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Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature

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Abstract

Urea-formaldehyde polymers, which are utilized in the adhesives industry, have recently been shown to be suitable materials for synthesizing micro/nanocapsules for use in self-healing (nano)composites. In this study, molecular dynamics was employed to simulate the process in which urea and formaldehyde are cross-linked via methylene and ether cross linkers, and to study the structure and mechanical/thermal properties of simulated poly(urea-formaldehyde)s (PUFs). The elastic stiffness constants of the simulated materials were calculated using the constant-strain (static) method. A temperature cycle was applied to the cross-linked PUFs, and the glass transition behavior of each material was investigated through the mean squared displacement (MSD) and temperature evolution of the energy and the specific volume of the polymer. The simulation results confirmed that there was considerable improvement in the properties of the poly(UF) materials upon cross linking. The radial distribution function was also used to study the local structures of the polymers, and this revealed that increasing the temperature and cross linking density results in a significant drop in hydrogen bonding intensity in the cross-linked PUF systems.

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Acknowledgments

The authors would like to thank Prof. Antonio Pizzi (University of Lorraine, France) for helpful discussions. The High Performance Computing (HPC) Laboratory, Institute for Research in Fundamental Sciences (IPM), Tehran, Iran is also acknowledged for providing computational facilities for our simulations.

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Authors and Affiliations

  1. Advanced Materials and Nanotechnology Research Lab, Faculty of Mechanical Engineering, K. N. Toosi University of Technology, P.O. Box: 19395–1999, Tehran, Iran

    Behrouz Arab & Ali Shokuhfar

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  1. Behrouz Arab
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  2. Ali Shokuhfar
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Correspondence to Behrouz Arab.

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Arab, B., Shokuhfar, A. Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature. J Mol Model 19, 5053–5062 (2013). https://doi.org/10.1007/s00894-013-1996-4

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  • DOI: https://doi.org/10.1007/s00894-013-1996-4

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