2014
DOI: 10.1021/ma500320n
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Simultaneous Iterative Boltzmann Inversion for Coarse-Graining of Polyurea

Abstract: Polyurea is an alternating copolymer with excellent viscoelastic properties for dissipating shock and impact loads; however, a molecular-level understanding of how its chemistry relates to its performance remains elusive. While molecular dynamics simulations can in theory draw connections between molecular structure and viscoelastic properties, in practice the long relaxation times associated with polymer dynamics make such calculations prohibitively expensive. To address this issue, we have developed a coarse… Show more

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Cited by 89 publications
(90 citation statements)
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“…In our prior work, a CG model of polyurea was developed with two types of beads, an S bead to represent each of the C 4 H 8 O units in the soft aliphatic segments of polyurea, and an H bead, which represents half of the aromatic hard segment of polyurea. This model can predict realistic phase segregation in polyurea; however, due to the large size of the H beads, the two bead model exhibits topology violations that manifest as unphysical bond crossings between H beads.…”
Section: Methodsmentioning
confidence: 99%
“…In our prior work, a CG model of polyurea was developed with two types of beads, an S bead to represent each of the C 4 H 8 O units in the soft aliphatic segments of polyurea, and an H bead, which represents half of the aromatic hard segment of polyurea. This model can predict realistic phase segregation in polyurea; however, due to the large size of the H beads, the two bead model exhibits topology violations that manifest as unphysical bond crossings between H beads.…”
Section: Methodsmentioning
confidence: 99%
“…In this paper, we first build a coarse‐grained molecular dynamics (CGMD) model based on an all‐atom MD model similar to that in the Ref. and then systematically study how several factors (pressure, volume fraction of hard segments and attraction between hard segments, temperature and shear strain rate) influence the final shearing resistance under pressure. The polymer model used can be described as beads interconnected with springs, that is, a bead‐spring (coarse‐grained) model suggested by Kremer and Grest, which has been widely employed as a generic theoretical model in the realm of polymer physics .…”
Section: Introductionmentioning
confidence: 99%
“…(B.5)) [42][43]. The coefficients of this function are defined elsewhere [44][45]. The Lorentz-Berthelot combining rule was used to determine the interactions between two unlike atoms in the monomer-particle system [46].…”
Section: Molecular Modelsmentioning
confidence: 99%