Interfacial modeling of flattened CNT composites with cyanate ester and PEEK polymers

Pisani, William A.; Radue, Matthew S.; Patil, Sagar; Odegard, Gregory M.

doi:10.1016/j.compositesb.2021.108672

Cited by 38 publications

(77 citation statements)

References 37 publications

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“…Heinz et al [ 25 ] showed that IFF is capable of assigning partial charges on molecules accurately, which is particularly important when simulating material interfaces. IFF has been proven to predict the interfacial properties between polymer matrix and carbon-based reinforcement materials efficiently [ 8 , 10 ].…”

Section: Methodsmentioning

confidence: 99%

“…A lattice constant of 2.46 Å was used with the primitive lattice vectors given by Gray et al [ 26 ]. Virtual pi electrons were modeled using dummy atoms to capture the effect of the pi electrons on aromatic carbon [ 8 , 27 ]. A detailed discussion about these virtual pi electrons can be found elsewhere [ 28 ].…”

Section: Methodsmentioning

confidence: 99%

“…Many decades of experimental-based research have addressed the compatibility of various polymer resins with the surface of carbon-based reinforcements [ 3 , 4 ]. Additionally, previous Molecular Dynamics (MD)-based computational studies have addressed the interaction of various polymer materials with carbon-based reinforcement materials [ 4 , 5 , 6 , 7 , 8 , 9 , 10 ]. However, a comprehensive understanding of such compatibility is lacking for the next generation of high-performance carbon-reinforced composite materials, which can simultaneously include reinforcement with aromatic and aliphatic carbon phases [ 11 , 12 , 13 ].…”

Section: Introductionmentioning

confidence: 99%

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Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics

et al. 2021

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Resin/reinforcement wetting is a key parameter in the manufacturing of carbon nanotube (CNT)-based composite materials. Determining the contact angle between combinations of liquid resin and reinforcement surfaces is a common method for quantifying wettability. As experimental measurement of contact angle can be difficult when screening multiple high-performance resins with CNT materials such as CNT bundles or yarns, computational approaches are necessary to facilitate CNT composite material design. A molecular dynamics simulation method is developed to predict the contact angle of high-performance polymer resins on CNT surfaces dominated by aromatic carbon, aliphatic carbon, or a mixture thereof (amorphous carbon). Several resin systems are simulated and compared. The results indicate that the monomer chain length, chemical groups on the monomer, and simulation temperature have a significant impact on the predicted contact angle values on the CNT surface. Difunctional epoxy and cyanate ester resins show the overall highest levels of wettability, regardless of the aromatic/aliphatic nature of the CNT material surface. Tetrafunctional epoxy demonstrates excellent wettability on aliphatic-dominated surfaces at elevated temperatures. Bismaleimide and benzoxazine resins show intermediate levels of wetting, while typical molecular weights of polyether ether ketone demonstrate poor wetting on the CNT surfaces.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics

et al. 2021

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“…It was reported that different chemical groups in the polymer had different effects on the polymer/flCNT interfacial interaction. Findings by Pisani et al [10] affirmed the same by comparing PEEK and fluorinated and non-fluorinated cyanate esters.…”

Section: Introductionmentioning

confidence: 70%

Prediction of Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites using Molecular Dynamics

Deshpande

Radue

Gaikwad

et al. 2021

Preprint

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“…Multiwalled carbon nanotubes (MWCNTs) have excellent structural characteristics, are easy to functionalize, and can be used as reinforcement materials to improve the performance of polymer materials [ 8 , 9 , 10 , 11 ]. CER/MWCNTs nanocomposites have been recently developed and studied by several teams [ 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ]. The catalytic effect of MWCNTs on CER polymerization was fixed, and CER/MWCNTs nanocomposites with improved mechanical and thermal properties and electrical and thermal conductivity have been elaborated.…”

Section: Introductionmentioning

confidence: 99%

Improved Mechanical, Anti-UV Irradiation, and Imparted Luminescence Properties of Cyanate Ester Resin/Unzipped Multiwalled Carbon Nanotubes/Europium Nanocomposites

Yang

et al. 2021

Materials

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Cyanate ester resin (CER) is an excellent thermal stable polymer. However, its mechanical properties are not appropriate for its application, with brittle weakness, and it has poor functional properties, such as luminescence. This work innovatively combines the luminescence property and the improved mechanical properties with the inherent thermal property of cyanate ester. A novel nanocomposite, CER/uMWCNTs/Eu, with multi-functional properties, has been prepared. The results show that with the addition of 0.1 wt.% of uMWCNTs to the resin, the flexural strength and tensile strength increased 59.3% and 49.3%, respectively. As the curing process of the CER progresses, the injected luminescence signal becomes luminescence behind the visible (FBV). The luminescence intensity of CER/uMWCNTs/Eu was much stronger than that of CER/MWCNTs/Eu, and the luminescence lifetime of CER/MWCNTs/Eu and CER/uMWCNTs/Eu was 8.61 μs and 186.39 μs, respectively. FBV exhibited great potential in the embedment of photon quantum information. Therefore, it can be predicted that CER/uMWCNTs/Eu composites will not only have a wide range of applications in sensing, detection, and other aspects, but will also exhibit great potential in the embedding of photon quantum information.

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Interfacial modeling of flattened CNT composites with cyanate ester and PEEK polymers

Cited by 38 publications

References 37 publications

Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics

Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics

Prediction of Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites using Molecular Dynamics

Improved Mechanical, Anti-UV Irradiation, and Imparted Luminescence Properties of Cyanate Ester Resin/Unzipped Multiwalled Carbon Nanotubes/Europium Nanocomposites

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