Molecular simulation of thermoset curing: application to 3D printing materials

Jenei, Márk; Akkermans, Reinier L. C.; Robertson, Struan H.; Elliott, James A.

doi:10.1080/08927022.2020.1829613

Cited by 6 publications

(3 citation statements)

References 28 publications

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“…Control over the sampling of candidates and length of MD being run is maintained, and reactions are guaranteed to be chemically viable. Similar methods have also been used to model the curing of composites 16 and could, in principle, be applicable to any reactive set of molecules.…”

Section: ■ Introductionmentioning

confidence: 99%

Kinetically Corrected Monte Carlo–Molecular Dynamics Simulations of Solid Electrolyte Interphase Growth

Abbott

Hanke

2022

J. Chem. Theory Comput.

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We present a kinetic approach to the Monte Carlo−molecular dynamics (MC-MD) method for simulating reactive liquids using nonreactive force fields. A graphical reaction representation allows definition of reactions of arbitrary complexity, including their local solvation environment. Reaction probabilities and molecular dynamics (MD) simulation times are derived from ab initio calculations. Detailed validation is followed by studying the development of the solid electrolyte interphase (SEI) in lithium-ion batteries. We reproduce the experimentally observed two-layered structure on graphite, with an inorganic layer close to the anode and an outer organic layer. This structure develops via a near-shore aggregation mechanism.

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Section: ■ Introductionmentioning

confidence: 99%

Kinetically Corrected Monte Carlo–Molecular Dynamics Simulations of Solid Electrolyte Interphase Growth

Abbott

Hanke

2022

J. Chem. Theory Comput.

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“…In order to address this, some studies have employed computational methods such as molecular dynamics (MD) to investigate the effects of crosslink density on mechanical properties including tensile strength, fracture strain, and Young's modulus in various polymers. [15,16] However, although thermoset plastics obtained by a curing process, including epoxy resin, are often investigated by these techniques, there are relatively fewer studies focusing on crosslinked rubbers and polyolefins, such as PP. Since thermosetting plastics requiring a curing process usually start from small molecules, of order a few tens or hundreds of grams per mole, many computational techniques can model these despite their system-size limitations.…”

Section: Introductionmentioning

confidence: 99%

Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics

Suganuma

Elliott

2023

Macro Theory & Simulations

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Given the importance of preserving the mechanical properties of recycled isotactic polypropylene (iPP) during its processing, this work provides an improved understanding of the contribution of introducing physical or chemical crosslinks using the dissipative particle dynamics (DPD) method, which makes it possible to model iPP structures with a realistic range of crosslink densities. First, the protocol to build a coarse-grained model of iPP from an all-atom expression by Bayesian optimization is described. A Bayesian optimization procedure employing two different cutoff distances successfully provides optimal DPD parameters reproducing iPP's properties compared to the all-atom system. Then, the coarse-grained iPP model with optimal DPD parameters is applied to study structures containing a realistic range of crosslink densities to evaluate their mechanical properties. These calculations demonstrate that the mechanical properties such as the Young's modulus and ultimate strength increase while the fracture strain decreases with an increase in the crosslink density, which is consistent with experimental observations. The results also show that there is a critical crosslink density above which these properties start to be improved due to the introduction of crosslinks. These findings can help us to obtain targeted properties of recycled iPP by introducing physical or chemical crosslinks.

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“…[18][19][20] During SLA printing, the reactions including radical polymerizations of vinyl monomers/oligomers and epoxide ringopening polymerizations, are the most common explanation of high cross-link density in the printed product, which would induce serious brittleness of the product. [21][22][23] Moreover, the cross-linking of these photopolymers was insufficient due to the high speed of SLA printing, and postpolymerization under thermal or UV-curable conditions was needed to promote the properties of the printed product. [6,24] These polymerizing characteristics of SLA have somehow restricted the application of printed products due to their high brittleness, low mechanical properties, and complex processes.…”

Section: Introductionmentioning

confidence: 99%

The reinforcing effect of lignin‐containing cellulose nanofibrils in the methacrylate composites produced by stereolithography

Feng

Yang

Wang

et al. 2022

Polymer Engineering & Sci

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Lignin‐containing nanocellulose has been used as a potential reinforcement in the three‐dimensional (3D) printed materials due to its high aspect ratio and favorable compatibility with 3D printed polymer matrix. However, lignin‐containing cellulose nanocrystal (L‐CNC) only performed its reinforcement at elevated temperature during postcure process. This not only complicates the 3D printing process, but also increases the energy consumption of 3D printing. Therefore, in this study, we applied the lignin‐containing cellulose nanofibrils (L‐CNF) to reinforce the 3D printed methacrylate (MA) resin and the reinforcing mechanism of L‐CNF with a simple material process was investigated. Mechanical, thermal, and rheological properties of the 3D printed composites were systematically analyzed. It was observed that the mechanical and thermal properties of 3D printed composites were enhanced with the addition of L‐CNF due to its distinguished characters of surfacial‐coated lignin and high aspect ratio, which increase the mechanical interaction between L‐CNF and MA matrix.

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Molecular simulation of thermoset curing: application to 3D printing materials

Cited by 6 publications

References 28 publications

Kinetically Corrected Monte Carlo–Molecular Dynamics Simulations of Solid Electrolyte Interphase Growth

Kinetically Corrected Monte Carlo–Molecular Dynamics Simulations of Solid Electrolyte Interphase Growth

Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics

The reinforcing effect of lignin‐containing cellulose nanofibrils in the methacrylate composites produced by stereolithography

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