Simulation of plastic deformation in glassy polymers: Atomistic and mesoscale approaches

Shenogin, Sergei; Ozisik, Rahmi

doi:10.1002/polb.20389

Cited by 15 publications

(5 citation statements)

References 58 publications

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“…Many studies have focused on modeling and simulation of polymers and polymer-based nanocomposites via MM and MD techniques (Theodorou and Suter, 1986;Fan et al, 1994;Lordi and Yao, 2000;Sane et al, 2002;Frankland et al, 2003;Griebel and Hamaekers, 2004;Hu and Sinnott, 2004; 0020-7683/$ -see front matter Ó 2006 Elsevier Ltd. All rights reserved. doi:10.1016/j.ijsolstr.2006.06.011 Liang et al, 2004;Odegard et al, 2004;Odegard et al, 2005;Shenogin and Ozisik, 2005). These studies have demonstrated that molecular modeling techniques can be effectively used to predict both structure and elastic mechanical properties of polymer-based material systems.…”

Section: Introductionmentioning

confidence: 93%

Nonlinear multiscale modeling of polymer materials

Valavala

Clancy

Odegard

et al. 2007

International Journal of Solids and Structures

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In this study, a hyperelastic multiscale modeling technique is used to predict elastic properties of polycarbonate and polyimide polymer systems using a set of widely accepted atomistic force fields. The model incorporates molecular simulations and a nonlinear, continuum mechanics-based, constitutive formulation that incorporates the behavior of the polymer materials as predicted from molecular simulations. The predicted properties of the polymers using multiple force fields are compared to experimentally measured values. Both static and dynamic molecular simulations are performed using molecular mechanics energy minimizations and molecular dynamics simulation techniques, respectively. The results of this study indicate that static molecular simulation is a useful tool to predict the bulk-level nonlinear mechanical behavior of polymers for finite deformations. It is found that the AMBER force field yields the most accurate predicted mechanical and physical properties of the modeled polymer systems compared to the other force fields used in this study.

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Section: Introductionmentioning

confidence: 93%

Nonlinear multiscale modeling of polymer materials

Valavala

Clancy

Odegard

et al. 2007

International Journal of Solids and Structures

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“…Open Babel (website: http://openbabel.org, accessed on 2 December 2022) was used to perform file conversions [36]. Two amorphous molecular structures of SOL were built by Xenoview v.3.7.9.0 (available online at www.vemmer.org/ xenoview/xenoview.html, accessed on 2 December 2022) [37].…”

Section: Molecular Dockingmentioning

confidence: 99%

Amorphous Pterostilbene Delivery Systems Preparation—Innovative Approach to Preparation Optimization

2023

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The aim of our research was to improve the solubility and antioxidant activity of pterostilbene (PTR) by developing a novel amorphous solid dispersion (ASD) with Soluplus® (SOL). DSC analysis and mathematical models were used to select the three appropriate PTR and SOL weight ratios. The amorphization process was carried out by a low-cost and green approach involving dry milling. An XRPD analysis confirmed the full amorphization of systems in 1:2 and 1:5 weight ratios. One glass transition (Tg) observed in DSC thermograms confirmed the complete miscibility of the systems. The mathematical models indicated strong heteronuclear interactions. SEM micrographs suggest dispersed PTR within the SOL matrix and a lack of PTR crystallinity, and showed that after the amorphization process, PTR-SOL systems had a smaller particle size and larger surface area compared with PTR and SOL. An FT-IR analysis confirmed that hydrogen bonds were responsible for stabilizing the amorphous dispersion. HPLC studies showed no decomposition of PTR after the milling process. PTR’s apparent solubility and antioxidant activity after introduction into ASD increased compared to the pure compound. The amorphization process improved the apparent solubility by ~37-fold and ~28-fold for PTR-SOL, 1:2 and 1:5 w/w, respectively. The PTR-SOL 1:2 w/w system was preferred due to it having the best solubility and antioxidant activity (ABTS: IC50 of 56.389 ± 0.151 µg·mL−1 and CUPRAC: IC0.5 of 82.52 ± 0.88 µg·mL−1).

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“…This is due to the breakdown of elasticity theory, which is known to be invalid near the core of a dislocation, and not a limitation of the dipole tensor approach. It is expected that with a properly computed strain field (using methods such as Falk and Langer's method 42 of using a least squares fit to the displacement to compute the deformation gradient, the Voronoi polyhedra approach of Mott et al 43 , or the least squares method used by Shenogin and Ozisik 44,45 ), the agreement of atomistics with the predicted values will be better.…”

Section: B Vacancy Energetics In the Vicinity Of An Edge Dislocationmentioning

confidence: 99%

Method to account for arbitrary strains in kinetic Monte Carlo simulations

et al. 2013

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We present a method for efficiently recomputing rates in a kinetic Monte Carlo simulation when the existing rate catalog is modified by the presence of a strain field. We use the concept of the dipole tensor to estimate the changes in the kinetic barriers that comprise the catalog, thereby obviating the need for recomputing it from scratch. The underlying assumptions in the method are that linear elasticity is valid, and that the topology of the underlying potential energy surface (and consequently, the fundamental structure of the rate catalog) is not changed by the strain field. As a simple test case, we apply the method to a single vacancy in zirconium diffusing in the strain field of a dislocation, and discuss the consequences of the assumptions on simulating more complex materials.

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Simulation of plastic deformation in glassy polymers: Atomistic and mesoscale approaches

Cited by 15 publications

References 58 publications

Nonlinear multiscale modeling of polymer materials

Nonlinear multiscale modeling of polymer materials

Amorphous Pterostilbene Delivery Systems Preparation—Innovative Approach to Preparation Optimization

Method to account for arbitrary strains in kinetic Monte Carlo simulations

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