2019
DOI: 10.1016/j.polymer.2019.04.039
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Coarse–grained molecular modeling of the microphase structure of polyurea elastomer

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Cited by 28 publications
(25 citation statements)
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“…Among these, the CG bond and angle potentials show that multiple valleys (corresponding to multiple peaks in the distributions) and dihedral potentials are not symmetric around the zero points of dihedral angles, which are general features revealed by the DBI and IBI potentials. Even if specific mapping schemes are selected to generate some single-peak CG bond or angle distributions, ,, it is quite difficult to ensure that all the bond or angle distributions exhibit single peaks. To simplify the coarse-graining procedure, the bond and angle potentials were fitted using the harmonic functions, and the dihedral potentials were fitted using the Ryckaert–Bellemans functions.…”
Section: Resultsmentioning
confidence: 99%
“…Among these, the CG bond and angle potentials show that multiple valleys (corresponding to multiple peaks in the distributions) and dihedral potentials are not symmetric around the zero points of dihedral angles, which are general features revealed by the DBI and IBI potentials. Even if specific mapping schemes are selected to generate some single-peak CG bond or angle distributions, ,, it is quite difficult to ensure that all the bond or angle distributions exhibit single peaks. To simplify the coarse-graining procedure, the bond and angle potentials were fitted using the harmonic functions, and the dihedral potentials were fitted using the Ryckaert–Bellemans functions.…”
Section: Resultsmentioning
confidence: 99%
“…This CG model treats each of the heavy, e.g., non-hydrogen, atoms, as interaction sites that interact through potentials that are trained via the iterative Boltzmann inversion method to reproduce the radial density, bond length, bond angle, dihedral angle, and improper angle distributions. The system was then equilibrated following the approach given in the work by Liu and Oswald . The accelerated dynamics of the CG system allow for the emergence of a phase-segregated structure within time scales that are computationally tractable in MD simulations.…”
Section: Methodsmentioning
confidence: 99%
“…Preliminary work examining the influence of higher NCO functionality suggests that it has an apparent effect on the long-range order of the system but is not expected to have a strong effect on the shortrange structure considered in this work. The system was then replicated three times in the x, y, and z directions and coarsegrained (CG) using the united-atom-like model developed by Liu and Oswald 25 to obtain an eight-block 120-chain system. This CG model treats each of the heavy, e.g., non-hydrogen, atoms, as interaction sites that interact through potentials that are trained via the iterative Boltzmann inversion method 26 to reproduce the radial density, bond length, bond angle, dihedral angle, and improper angle distributions.…”
Section: Methodsmentioning
confidence: 99%
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“…The classical methods such as iterative Boltzmann inversion (IBI) 8,16,51,53 , inverse Monte Carlo 13,48 , and relative entropy 11,19 typically aim to map the structural distribution of atomistic model. However, these structure-based conventional methods have limitations in capturing the correct thermodynamic properties and free energy landscape.…”
Section: Introductionmentioning
confidence: 99%