Research article

Meso-scale computational investigation of polyurea microstructure and its role in shockwave attenuation/dispersion

  • Received: 12 March 2015 Accepted: 18 June 2015 Published: 01 July 2015
  • In a number of recently published studies, it was demonstrated that polyurea possesses a high shockwave-mitigation capacity, i.e. an ability to attenuate and disperse shocks. Polyurea is a segmented thermoplastic elastomer which possesses a meso-scale segregated microstructure consisting of (high glass-transition temperature, Tg) hydrogen-bonded discrete hard domains and a (low Tg) contiguous soft matrix. Details of the polyurea microstructure (such as the extent of meso-segregation, morphology and the degree of short-range order and crystallinity within the hard domains) are all sensitive functions of the polyurea chemistry and its synthesis route. It has been widely accepted that the shockwave-mitigation capacity of polyurea is closely related to its meso-phase microstructure. However, it is not presently clear what microstructure-dependent phenomena and processes are responsible for the superior shockwave-mitigation capacity of this material. To help identify these phenomena and processes, meso-scale coarse-grained simulations of the formation of meso-segregated microstructure and its interaction with the shockwave is analyzed in the present work. It is found that shockwave-induced hard-domain densification makes an important contribution to the superior shockwave-mitigation capacity of polyurea, and that the extent of densification is a sensitive function of the polyurea soft-segment molecular weight. Specifically, the ability of release waves to capture and neutralize shockwaves has been found to depend strongly on the extent of shockwave-induced hard-domain densification.

    Citation: Mica Grujicic, Jennifer Snipes, S. Ramaswami. Meso-scale computational investigation of polyurea microstructure and its role in shockwave attenuation/dispersion[J]. AIMS Materials Science, 2015, 2(3): 163-188. doi: 10.3934/matersci.2015.3.163

    Related Papers:

  • In a number of recently published studies, it was demonstrated that polyurea possesses a high shockwave-mitigation capacity, i.e. an ability to attenuate and disperse shocks. Polyurea is a segmented thermoplastic elastomer which possesses a meso-scale segregated microstructure consisting of (high glass-transition temperature, Tg) hydrogen-bonded discrete hard domains and a (low Tg) contiguous soft matrix. Details of the polyurea microstructure (such as the extent of meso-segregation, morphology and the degree of short-range order and crystallinity within the hard domains) are all sensitive functions of the polyurea chemistry and its synthesis route. It has been widely accepted that the shockwave-mitigation capacity of polyurea is closely related to its meso-phase microstructure. However, it is not presently clear what microstructure-dependent phenomena and processes are responsible for the superior shockwave-mitigation capacity of this material. To help identify these phenomena and processes, meso-scale coarse-grained simulations of the formation of meso-segregated microstructure and its interaction with the shockwave is analyzed in the present work. It is found that shockwave-induced hard-domain densification makes an important contribution to the superior shockwave-mitigation capacity of polyurea, and that the extent of densification is a sensitive function of the polyurea soft-segment molecular weight. Specifically, the ability of release waves to capture and neutralize shockwaves has been found to depend strongly on the extent of shockwave-induced hard-domain densification.


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    [1] Grujicic M, Snipes JS, Ramaswami S, et al. (2013) Coarse-Grained Molecular-Level Analysis of Polyurea Properties and Shockwave-Mitigation Potential. J Mater Eng Perform 22: 1964-1981. doi: 10.1007/s11665-013-0485-3
    [2] Castagna AM, Pangon A, Choi T, et al. (2012) The role of soft segment molecular weight on microphase separation and dynamics of bulk polymerized polyureas. Macromol 45: 8438-8444. doi: 10.1021/ma3016568
    [3] Grujicic M, Bell WC, Pandurangan B, et al. (2011) Fluid/structure interaction computational investigation of the blast-wave mitigation efficacy of the advanced combat helmet. J Mater Eng Perform 20: 877-893. doi: 10.1007/s11665-010-9724-z
    [4] Grujicic A, LaBerge M, Grujicic M, et al. (2012) Potential Improvements in Shockwave-Mitigation Efficacy of A Polyurea-Augmented Advanced Combat Helmet: A Computational Investigation. J Mater Eng Perform 21: 1562-1579. doi: 10.1007/s11665-011-0065-3
    [5] Grujicic M, Bell WC, Pandurangan B, et al. (2010) Blast-wave Impact-Mitigation Capability of Polyurea When Used as Helmet Suspension Pad Material. Mater Des 31: 4050-4065. doi: 10.1016/j.matdes.2010.05.002
    [6] Grujicic M, Arakere A, Pandurangan B, et al. (2012) Computational Investigation of Shockwave-Mitigation Efficacy of Polyurea when used in a Combat Helmet: A Core Sample Analysis. Multidisc Model Mater Struc 8: 297-331. doi: 10.1108/15736101211269122
    [7] Bogoslovov RB, Roland CM, Gamache RM (2007) Impact-induced glass-transition in elastomeric coatings. App Phys Let 90: 221910. doi: 10.1063/1.2745212
    [8] Grujicic M, Pandurangan B, He T, et al. (2010) Computational Investigation of Impact Energy Absorption Capability of Polyurea Coatings via Deformation-Induced Glass Transition. Mater Sci Eng A 527: 7741-7751. doi: 10.1016/j.msea.2010.08.042
    [9] Grujicic M, Pandurangan B, King AE, et al. (2011) Multi-length scale modeling and analysis of microstructure evolution and mechanical properties in polyurea. J Mater Sci 46: 1767-1779. doi: 10.1007/s10853-010-4998-y
    [10] Grujicic M, He T, Pandurangan B (2011) Development and parameterization of an equilibrium material model for segmented polyurea. Multidisc Model Mater Struc 7: 96-114. doi: 10.1108/15736101111157064
    [11] Grujicic M, He T, Pandurangan B, et al. (2011) Development and Parameterization of a Time-Invariant (Equilibrium) Material Model for Segmented Elastomeric Polyureas. J Mater: Des Appl 225: 182-194.
    [12] Grujicic M, He T, Pandurangan B, et al. (2011) Experimental characterization and material-model development for microphase-segregated polyurea : an overview J Mater Eng Perform 21: 2-16.
    [13] Grujicic M, Pandurangan B, Bell WC, et al. (2011) Molecular-level simulations of shockwave generation and propagation in polyurea. Mater Sci Eng A 528: 3799-3808. doi: 10.1016/j.msea.2011.01.081
    [14] Grujicic M, Yavari R, Snipes JS, et al. (2012) Molecular-Level Computational Investigation of Shockwave Mitigation Capability of Polyurea. J Mater Sci 47: 8197-8215. doi: 10.1007/s10853-012-6716-4
    [15] Grujicic M, d’Entremont BP, Pandurangan B, et al. (2012) Concept-Level Analysis and Design of Polyurea for Enhanced Blast-Mitigation Performance. J Mater Eng Perform 21: 2024-2037. doi: 10.1007/s11665-011-0117-8
    [16] Grujicic M, Pandurangan B (2012) Meso-Scale Analysis of Segmental Dynamics in Micro-phase Segregated Polyurea. J Mater Sci 47: 3876-3889. doi: 10.1007/s10853-011-6243-8
    [17] Grujicic M, Ramaswami S, Snipes JS, et al. (2014) Multi-scale computation-based design of nano-segregated polyurea for maximum shockwave-mitigation performance. AIMS Mater Sci 1: 15-27. doi: 10.3934/matersci.2014.1.15
    [18] Amorphous Cell Datasheet. Accelrys, Inc., 2014. Available from: http://accelrys.com/products/datasheets/amorphous-cell.pdf.
    [19] Sun H (1998) COMPASS: An ab-initio Force-Field Optimized for Condensed-Phase Applications-Overview with Details on Alkane and Benzene Compounds. J Phys Chem B 102: 7338. doi: 10.1021/jp980939v
    [20] Sun H, Ren P, Fried JR. (1998) The Compass Force-field: Parameterization and Validation for Phosphazenes. Comput Theor Polym Sci 8: 229-246. doi: 10.1016/S1089-3156(98)00042-7
    [21] Grujicic M, Snipes JS, Ramaswami S, et al. (2014) Meso-Scale Computational Investigation of Shock-Wave Attenuation by Trailing Release-Wave in Different Grades of Polyurea. J Mater Eng Perf 23: 49-64. doi: 10.1007/s11665-013-0760-3
    [22] Grujicic M, Yavari R, Snipes JS, et al. (2014) All-Atom Molecular-Level Computational Simulations of Planar Longitudinal Shockwave Interactions with Polyurea, Soda-Lime Glass and Polyurea/Glass Interfaces. Multidisc Model Mater Struc 10: 474-510. doi: 10.1108/MMMS-11-2013-0070
    [23] Grujicic M, Yavari R, Snipes JS, et al. (2014) All-Atom Molecular-Level Computational Analyses of Polyurea/Fused-Silica Interfacial Decohesion Caused by Impinging Tensile Stress-Waves. Int J Struct Integr 5: 339-367. doi: 10.1108/IJSI-01-2014-0001
    [24] Discover Datasheet. Accelrys, Inc. (2014) Available from: http://accelrys.com/products/datasheets/discover.pdf.
    [25] Amirkhizi AV, Isaacs J, McGee J, et al. (2006) An experimentally-based viscoelastic constitutive model for polyurea, including pressure and temperature effects. Phil Mag 86: 5847-5866. doi: 10.1080/14786430600833198
    [26] Arman B, Reddy AS, Arya G (2012) Viscoelastic properties and shockwave response of coarse-grained models of multi-block versus di-block co-polymers: insights into dissipative properties of polyurea. Macromol 45: 3247-3255. doi: 10.1021/ma3001934
    [27] Davison L (2008) Fundamentals of Shockwave Wave Propagation in Solids, Berlin, Germany: Springer-Verlag.
    [28] Grujicic M, d’Entremont BP, Pandurangan B, et al. (2012) A Study of the Blast-induced Brain White-Matter Damage and the Associated Diffuse Axonal Injury. Multidisc Model Mater Struc 8: 213-245. doi: 10.1108/15736101211251220
    [29] Grujicic M, Pandurangan B, Bell WC, et al. (2011) Application of a Dynamic-mixture Shockwave Model to the Metal-matrix Composite Materials. Mater Sci Eng A 528: 8187-8197. doi: 10.1016/j.msea.2011.08.008
    [30] Grujicic M, Bell WC, Pandurangan B, et al. (2011) Computational Investigation of Structured Shocks in Al/SiC-particulates Metal Matrix Composites. Multidisc Model Mater Struc 7: 469-497. doi: 10.1108/15736101111185315
    [31] Garrett JT, Runt J, Lin JS (2000) Microphase Separation of Segmented Poly (urethane urea) Block Copolymers. Macromol 33: 6353-6359. doi: 10.1021/ma000600i
    [32] Garrett JT, Lin JS, Runt J (2002) Influence of Preparation Conditions on Microdomain Formation in Poly(urethane urea) Block Copolymers. Macromol 35: 161-168. doi: 10.1021/ma010915d
    [33] Castagna AM, Pangon A, Dillon GP, et al. (2013) Effect of Thermal History on the Microstructure of a Poly(tetramethylene oxide)-Based Polyurea. Macromol 46: 6520-6527. doi: 10.1021/ma400856w
    [34] Pangon A, Dillon GP and Runt J (2014) Influence of mixed soft segments on microphase separation of polyurea elastomers. Polymer 55: 1837-1844. doi: 10.1016/j.polymer.2014.02.009
    [35] He Y, Zhang X and Runt J (2014) The role of diisocyanate structure on microphase separation of solution polymerized polyureas. Polymer 55: 906-913. doi: 10.1016/j.polymer.2014.01.001
    [36] Choi T, Fragiadakis D, Roland C M, et al. (2012) Microstructure and Segmental Dynamics of Polyurea under Uniaxial Deformation. Macromol 45: 3581-3589. doi: 10.1021/ma300128d
    [37] Roland CM, Fragiadakis D, Gamache RM (2010) Elastomer-steel laminate armor. Compos Struct 92: 1059-1064. doi: 10.1016/j.compstruct.2009.09.057
    [38] Amini M R, Isaacs J, Nemat-Nasser S (2010) Investigation of effect of polyurea on response of steel plates to impulsive loads in direct pressure-pulse experiments. Mech Mater 42: 628-639. doi: 10.1016/j.mechmat.2009.09.008
    [39] Cho H, Bartyczak S, Mock W Jr., et al. (2013) Dissipation and resilience of elastomeric segmented copolymers under extreme strain rates. Polymer 54: 5952-5964. doi: 10.1016/j.polymer.2013.08.012
    [40] Cho H, Rinaldi R and Boyce M C (2013) Constitutive modeling of the rate-dependent resilient and dissipative large deformation behavior of a segmented copolymer polyurea. Soft Matter 9: 6319-6330. doi: 10.1039/c3sm27125k
    [41] Grujicic M, Yavari R, Snipes J S, et al. (2015) Improvements in the blast-mitigation performance of light-tactical-vehicle side-vent-channel solution using aluminum-foam core sandwich structures. J Adv Mech Eng 2: 22-55.
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