Multiscale modeling of a natural rubber: Bridging a coarse-grained molecular model to the rubber network theory

Uddin, Salah; Ju, Jaehyung

doi:10.1016/j.polymer.2016.08.037

Cited by 34 publications

(26 citation statements)

References 36 publications

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“…Because of the addition of a soft phase to the hard formulations, the reduction in modulus, and the yield stress of the samples were quite predictable. The calculated values are also consistent with the experimental values 9,61,63‐68 …”

Section: Resultssupporting

confidence: 87%

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Performance of polyurea formulations against impact loads: A molecular dynamics and mechanical simulation approach

Jandaghian

Kazerooni

2020

J of Applied Polymer Sci

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Today, polyurea is known as one of the most famous and widely used protective coatings in the world. The unique properties of polyurea are at such a high level that it is possible to use this coating in a wide range of applications. Although polyurea is generally made from the reaction between two types of precursors (diisocyanate and diamine), it is challenging to choose the right precursor pair for producing a coating with a specific application due to the great variety of introduced diisocyanate and diamine precursors. On the other hand, the experimental synthesis of the formulations and the study of their performance is also very costly and time‐consuming. In this study and by examining a series of commercially available precursors for polyurea coatings synthesis, well‐known materials have been introduced and classified. Then, a representative of each formulation family is simulated by a molecular dynamics and mechanical approach using a three‐step method on atomic, meso, and continuum scales, and the mechanical properties of the formulations are extracted. Then, by examining the response of each formulation to the three types of dynamic load (earthquake, projectile impact, and air blast), the protective capabilities of these formulations have been compared, and the optimal formulation for each application has been introduced.

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Section: Resultssupporting

confidence: 87%

“…The calculated values are also consistent with the experimental values. 9,61,[63][64][65][66][67][68] In the following, the samples are subjected to three specific earthquakes, projectile impact, and explosions wave to determine the performance of these formulations against these loads.…”

Section: Stress-strain Analysismentioning

confidence: 99%

Performance of polyurea formulations against impact loads: A molecular dynamics and mechanical simulation approach

Jandaghian

Kazerooni

2020

J of Applied Polymer Sci

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“…[10,12,13] Various CG models for PI have been proposed. [14][15][16][17][18][19][20][21][22][23][24] For bulk PI, Faller and Reith [14] have developed CG models of trans-1,4-poly(isoprene) for melt and solution system. The CG force fields were optimized by the inverted Boltzmann method (IBM) [8] where each monomer unit was grouped into one CG bead.…”

Section: Introductionmentioning

confidence: 99%

A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature

In‐noi

Prasitnok

2022

Macro Theory & Simulations

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A coarse‐grained (CG) model of cis‐1,4‐polyisoprene (cis‐PI) is developed using systematic coarse‐graining strategy. The bonded interactions of the model are captured using analytical potentials with parameters derived to match structural probability distributions of atomistic system. The nonbonded interactions are presented by Lennard‐Jones potentials with parameters specified to match the density and thermal expansion behavior obtained from experiment. The CG force field is validated through the molecular weight dependence of chain dimension and Flory−Fox scaling relationship for the glass transition temperature of the polymer. The model developed provides much faster chain dynamics and simulation speed compared to the reference atomistic one.

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“…In order to take the effect of local heterogeneities into account, the models at the smaller scale have to sample one or more distributions of input properties. This can be done at the atomic or coarse-grained scale using molecular dynamics simulations [ 24 , 25 , 26 ]. However, such simulations are limited to short times and small system sizes and are therefore not representative of the whole range of input parameters [ 27 ].…”

Section: Introductionmentioning

confidence: 99%

Heterogeneity Effects in Highly Cross-Linked Polymer Networks

et al. 2021

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Despite their level of refinement, micro-mechanical, stretch-based and invariant-based models, still fail to capture and describe all aspects of the mechanical properties of polymer networks for which they were developed. This is for an important part caused by the way the microscopic inhomogeneities are treated. The Elastic Network Model (ENM) approach of reintroducing the spatial resolution by considering the network at the level of its topological constraints, is able to predict the macroscopic properties of polymer networks up to the point of failure. We here demonstrate the ability of ENM to highlight the effects of topology and structure on the mechanical properties of polymer networks for which the heterogeneity is characterised by spatial and topological order parameters. We quantify the macro- and microscopic effects on forces and stress caused by introducing and increasing the heterogeneity of the network. We find that significant differences in the mechanical responses arise between networks with a similar topology but different spatial structure at the time of the reticulation, whereas the dispersion of the cross-link valency has a negligible impact.

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Multiscale modeling of a natural rubber: Bridging a coarse-grained molecular model to the rubber network theory

Cited by 34 publications

References 36 publications

Performance of polyurea formulations against impact loads: A molecular dynamics and mechanical simulation approach

Performance of polyurea formulations against impact loads: A molecular dynamics and mechanical simulation approach

A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature

Heterogeneity Effects in Highly Cross-Linked Polymer Networks

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