Dimeric anthracene-based mechanophore for damage precursor detection in epoxy-based thermoset polymer matrix: Characterization and atomistic modeling

Koo, Bonsung; Nofen, Elizabeth; Chattopadhyay, Aditi; Dai, Lenore L.

doi:10.1016/j.commatsci.2017.03.002

Cited by 13 publications

(17 citation statements)

References 33 publications

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“…. PDMS, 189,197 PEAA 2 M 3 , 200 Epoxy [201][202][203][204][205][206]209 Incorporation at the interface Surface funct. approach…”

Section: Complex Architectures Incorporation In a Networkmentioning

confidence: 99%

“…In particular, particle-filled polymer networks demonstrated a great enhancement of the toughness as well as a high mechanosensitivity, and were thus investigated with polymer mechanochemistry. 172,173,190,[201][202][203][204][205][206][207][208][209] One can distinguish two types of filled polymer networks: either a soft matrix reinforced with a hard filler, or a hard matrix toughened with soft filler. In both cases, the synthesis strategy is quite similar to the preparation of unfilled polymer networks, as described by Celestine and coworkers who reported the incorporation of SP in a toughened PMMA network.…”

Section: Polymer Compositesmentioning

confidence: 99%

“…In the field of mechanochemistry of polymer composites, epoxy-based thermoset networks are also well-known. [201][202][203][204][205][206]209 In these systems, the fillers are mechanophore nanoparticles which bring mechanosensitive properties to the matrix rather than reinforcement. To incorporate a dimeric anthracene-based mechanophore in an epoxy matrix, Koo et al 203 mixed the carboxylic acid functional dimer particles with epoxy resin and the hardener.…”

Section: Polymer Compositesmentioning

confidence: 99%

“…[201][202][203][204][205][206]209 In these systems, the fillers are mechanophore nanoparticles which bring mechanosensitive properties to the matrix rather than reinforcement. To incorporate a dimeric anthracene-based mechanophore in an epoxy matrix, Koo et al 203 mixed the carboxylic acid functional dimer particles with epoxy resin and the hardener. Then, the homogenized mixture was poured into a mold and allowed to cure at room temperature.…”

Section: Polymer Compositesmentioning

confidence: 99%

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Mechanochemical tools for polymer materials

et al. 2021

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“…. PDMS, 189,197 PEAA 2 M 3 , 200 Epoxy [201][202][203][204][205][206]209 Incorporation at the interface Surface funct. approach…”

Section: Complex Architectures Incorporation In a Networkmentioning

confidence: 99%

Section: Polymer Compositesmentioning

confidence: 99%

Section: Polymer Compositesmentioning

confidence: 99%

Section: Polymer Compositesmentioning

confidence: 99%

See 2 more Smart Citations

Mechanochemical tools for polymer materials

et al. 2021

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“…Yet, a fundamental theoretical study that aimed to elucidate the fairly high rate of the mechanochemical anthracene dimer cycloelimination was performed on the basis of a comparison with the cyclobutane mechanophore. 119 Within the anthracene dimer two cyclooctane rings share two covalent bonds connecting the anthracene moieties. Hence, a comparative study between the cyclobutane and a virtual cyclooctane mechanophore were performed.…”

Section: Mechanistic Considerationsmentioning

confidence: 99%

Polymer mechanochemistry-enabled pericyclic reactions

et al. 2020

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Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

Zeller,

Hsieh,

Dononelli

et al. 2024

WIREs Comput Mol Sci

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The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the advent of the diamond anvil cell, an experimental technique that allows the application of pressures up to several hundred gigapascals. To complement high‐pressure experiments, a large number of computational tools have been developed. These techniques enable the simulation of chemical systems, their sizes ranging from single atoms to infinitely large crystals, under high pressure, and the calculation of the resulting structural, electronic, and spectroscopic changes. At the most fundamental level, computational methods using carefully tailored wall potentials allow the analytical calculation of energies and electronic properties of compressed atoms. Molecules and molecular clusters can be compressed either via mechanochemical approaches or via more sophisticated computational protocols using implicit or explicit solvation approaches, typically in combination with density functional theory, thus allowing the simulation of pressure‐induced chemical reactions. Crystals and other periodic systems can be routinely simulated under pressure as well, both statically and dynamically, to predict the changes of crystallographic data under pressure and high‐pressure crystal structure transitions. In this review, the theoretical foundations of the available computational tools for simulating high‐pressure chemistry are introduced and example applications demonstrating the strengths and weaknesses of each approach are discussed.This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Simulation Methods

show abstract

Dimeric anthracene-based mechanophore for damage precursor detection in epoxy-based thermoset polymer matrix: Characterization and atomistic modeling

Cited by 13 publications

References 33 publications

Mechanochemical tools for polymer materials

Mechanochemical tools for polymer materials

Polymer mechanochemistry-enabled pericyclic reactions

Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

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