Molecular dynamics simulations of phenolic resin: Construction of atomistic models

Monk, Joshua; Haskins, Justin B.; Bauschlicher, Charles W.; Lawson, John W.

doi:10.1016/j.polymer.2015.02.003

Cited by 53 publications

(36 citation statements)

References 69 publications

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“…al. [14] have established a sensitivity analysis of the crosslinking phenolic resins using molecular dynamics approach. They have considered different effective parameters including time, initial volume, crosslinking approach, equilibration temperature, and the ensemble while using full factorial analysis to measure the effect of each parameter.…”

Section: Introductionmentioning

confidence: 99%

A study of thermo-mechanical properties of the cross-linked epoxy: An atomistic simulation

Masoumi

Arab

Valipour

2015

Polymer

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Section: Introductionmentioning

confidence: 99%

A study of thermo-mechanical properties of the cross-linked epoxy: An atomistic simulation

Masoumi

Arab

Valipour

2015

Polymer

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“…53 Recently, we examined various algorithms for constructing atomistic models of cross-linked phenolic systems. In that work, we considered the sensitivity of structures and properties of ortho−ortho based systems on algorithmic parameters 52 and identified the optimal parameters to construct well-equilibrated models. In the present paper, we significantly expand that work by performing simulations of the mechanical and thermal properties of phenolic resins as a function of the degree of cross-linking, the chain motif (ortho−ortho versus ortho−para), and the chain length.…”

Section: ■ Introductionmentioning

confidence: 99%

Computational and Experimental Study of Phenolic Resins: Thermal–Mechanical Properties and the Role of Hydrogen Bonding

Monk¹,

Bucholz²,

Boghozian³

et al. 2015

Macromolecules

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Molecular dynamics simulations and experimental measurements were used to investigate the thermal and mechanical properties of cross-linked phenolic resins as a function of the degree of cross-linking, the chain motif (ortho−ortho versus ortho−para), and the chain length. The chain motif influenced the type (interchain or intrachain) as well as the amount of hydrogen bonding. Ortho− ortho chains favored internal hydrogen bonding whereas ortho−para favored hydrogen bonding between chains. Un-cross-linked ortho− para systems formed percolating 3D networks of hydrogen bonds, behaving effectively as "hydrogen gels". This resulted in differing thermal and mechanical properties for these systems. As crosslinking increased, the chain motif, chain length, and hydrogen bonding networks became less important. Elastic moduli, thermal conductivity, and glass transition temperatures were characterized as a function of cross-linking and temperature. Both our own experimental data and literature values were used to validate our simulation results. ■ INTRODUCTIONThermosetting resins, such as phenolic, polycyanurates, epoxies, and polyimides, have numerous applications as adhesives, coatings, and constituents for composite materials. The irreversible three-dimensional cross-linked networks formed during cure distinguish them from their thermoplastic analogues. Cross-linked structures result in stiffer mechanical properties even at elevated temperatures. Phenolic resins in particular are an important component of ablative thermal protection materials due to their high strength, low thermal conductivity, and high char yield. Ablative composites are stateof-the-art heat shield materials that protect space vehicles from extreme atmospheric entry conditions; examples of this class of materials include PICA 1−3 and Carbon Phenolic. 4,5 Experimental characterization of phenolic resins has spanned many decades due to their versatile applications in industry, 6,7 academics, 8−11 and government. 12−16 Numerous experimental results on isolated phenolic resins as well as in composites have been published to understand their characteristics and properties as a function of cure, 17−22 processing, 23−27 and composite design. 10,28−33 In addition, experimental properties such as the coefficients of thermal expansion, 12,20,34 thermal conductivity, 18,19,32 and elastic moduli 15,35,36 have been reported. Phenolic resins also have disadvantages, however, which include void formation and shrinkage that occur during processing as well as its brittle nature when highly cured. Recent experimental work has shown that thermomechanical properties can be improved substantially by introducing additives and varying processing conditions. 2,3 Understanding the relationship between chemical structures, properties, and processing will lead to improved, high-performance resins for this important class of materials.Advanced simulation studies are expected to play an important role in complementing and guiding experimental design for these systems. Recently, Li ...

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“…MD simulations have been applied to study the molecular behavior of different substances as a powerful numerical modeling technique [46][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61]. According to the previous experimental studies, the critical region of the FRP debonding from substrate under moisture attack locates at the interface between epoxy and substrate.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Evaluation of the Moisture Effect on the Material Interface Using Multiscale Modeling

Qin

Lau

2019

Multiscale Sci. Eng.

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Layered material systems are widely seen in various engineering applications such as thin films circuit boards in electronic engineering, lipid bilayer in biological engineering, and adhesive bonding in aerospace and civil engineering applications. However, the durability of the material interface can be seriously affected due to the prolonged exposure to water. Although the experimental studies have shown the reduction in terms of ultimate bond strength and fracture toughness for material interface, the shift in failure mode found in experiment cannot be explained using conventional fracture theory, which is related to the interaction between the water and material interface. To understand the debonding mechanism from a fundamental and comprehensive aspect and bridge knowledge from the atomistic scale to continuum scale, multiscale modeling approach has been proposed to study the debonding behavior of material interface under moisture effect. A number of studies have been conducted using multiscale modeling approach to investigate the debonding of material interface, and it is necessary to summarize these studies to understand the role of water molecules in weakening and diffusing at the material interface using different atomistic models, force fields and upscaling techniques. This paper provides a comprehensive review on the multiscale modeling of interfacial and delamination behavior of layered material system under moisture attack with the focus on the molecular dynamics simulation and finite element modeling. The FRP bonded concrete system is used as a representative to demonstrate the approach of multiscale modeling. The future research direction is recommended, which involves the consideration of roughness of substrate and structural voids at interface for the better understanding of durability issue for interface in layered material system under different environmental conditions.

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Molecular dynamics simulations of phenolic resin: Construction of atomistic models

Cited by 53 publications

References 69 publications

A study of thermo-mechanical properties of the cross-linked epoxy: An atomistic simulation

A study of thermo-mechanical properties of the cross-linked epoxy: An atomistic simulation

Computational and Experimental Study of Phenolic Resins: Thermal–Mechanical Properties and the Role of Hydrogen Bonding

Evaluation of the Moisture Effect on the Material Interface Using Multiscale Modeling

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