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Coarse-grained Molecular-level Analysis of Polyurea Properties and Shock-mitigation Potential

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Abstract

Several experimental investigations reported in the open literature clearly established that polyurea (PU), an elastic copolymer, has an unusually high ability to attenuate and disperse shock waves. This behavior of PU is normally attributed to its unique nanometer-scale two-phase microstructure consisting of (high glass-transition temperature, T g) hydrogen-bonded discrete, hard domains dispersed within a (low T g) contiguous soft matrix. However, details regarding the mechanism(s) responsible for the superior shock-wave mitigation capacity of PU are still elusive. In the present study, molecular-level computational methods and tools are used to help us identify and characterize these mechanism(s). Because the shock-wave front structure and propagation involve coordinated motion of a large number of atoms and nano-second to micro-second characteristic times, these phenomena cannot be readily analyzed using all-atom molecular-level modeling and simulation techniques. To overcome this problem, all-atom PU microstructure is coarse-grained by introducing larger particles (beads), which account for the collective degrees of freedom of the constituent atoms, the associated force-field functions determined and parameterized using all-atom computational results, and the resulting coarse-grained model analyzed using conventional molecular-level computational methods and tools. The results thus obtained revealed that a combination of different deformation mechanisms (primarily shock-induced ordering and crystallization of hard domains and coordinated shuffle-like lateral motion of the soft-matrix segments) is most likely responsible for the superior ability of PU to attenuate/disperse shock waves.

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Acknowledgments

The material presented in this article is based on study supported by the Office of Naval Research (ONR) research contract entitled “Elastomeric Polymer-By-Design to Protect the Warfighter Against Traumatic Brain Injury by Diverting the Blast Induced Shock Waves from the Head”, Contract Number 4036-CU-ONR-1125 as funded through the Pennsylvania State University, the Army Research Office (ARO) research contract entitled “Multi-length Scale Material Model Development for Armor-grade Composites”, Contract Number W911NF-09-1-0513, and the Army Research Laboratory (ARL) research contract entitled “Computational Analysis and Modeling of Various Phenomena Accompanying Detonation Explosives Shallow-Buried in Soil” Contract Number W911NF-06-2-0042. The authors are indebted to Drs. Roshdy Barsoum of ONR and Larry C. Russell, Jr. of ARO for their continuing support and interest in the present study.

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Authors and Affiliations

  1. Department of Mechanical Engineering, Clemson University, 241 Engineering Innovation Building, Clemson, SC, 29634-0921, USA

    M. Grujicic, J. S. Snipes, S. Ramaswami & R. Yavari

  2. Department of Material Science and Engineering, Pennsylvania State University, University Park, PA, 16082, USA

    J. Runt

  3. Applied Research Laboratories, Pennsylvania State University, University Park, PA, 16082, USA

    J. Tarter & G. Dillon

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  1. M. Grujicic
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  2. J. S. Snipes
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  3. S. Ramaswami
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  4. R. Yavari
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  5. J. Runt
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  6. J. Tarter
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  7. G. Dillon
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Correspondence to M. Grujicic.

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Grujicic, M., Snipes, J.S., Ramaswami, S. et al. Coarse-grained Molecular-level Analysis of Polyurea Properties and Shock-mitigation Potential. J. of Materi Eng and Perform 22, 1964–1981 (2013). https://doi.org/10.1007/s11665-013-0485-3

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  • DOI: https://doi.org/10.1007/s11665-013-0485-3

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