Molecular dynamics simulation of the interface properties of continuous carbon fiber/ polyimide composites

Yan, Yishu; Xu, Jun; Zhu, Huajian; Xu, Yong; Wang, Min; Wang, Bingyin; Yang, Chao

doi:10.1016/j.apsusc.2021.150370

Cited by 52 publications

(29 citation statements)

References 54 publications

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“…However, λ i is the maximum for the −OH group. To further understand the difference of λ i for different polar groups, the surface roughness of graphene is explored by characterizing the root-mean-square height. , This is defined as S q = ∑ i = 1 N ( z i − z 0 ) 2 / A , where Z 0 is the averaged z coordinate of graphene, A is the surface area of graphene, and Z i and N are the z coordinate and number of atoms for FGs, respectively. The calculated S q is 0.0 for the pristine graphene, while it is 0.98, 0.6, 0.78, and 1.18 for the −CH 3 , −OH, −NH 2 , and −COOH groups, respectively, at FD = 11.1%.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation

Yang

Zhang

et al. 2023

Langmuir

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The reverse non-equilibrium molecular dynamics simulation is used to investigate the influence of functional groups (FGs) on the thermal conductivity of a graphene/poly(vinyl alcohol) (PVA) composite, which considers non-polar (methyl) and polar (hydroxyl, amino, and carboxyl) groups. First, the polar groups can be more effective to improve the interfacial thermal conductivity than the non-polar group. This can be explained well by characterizing the interfacial Coulombic energy, number and lifetime of hydrogen bonds, vibrational density of states, and integrated autocorrelation of the interfacial heat power. Moreover, the hydroxyl group can improve the interfacial thermal conductivity more than the other groups, which can be rationalized by analyzing the surface roughness of graphene and the radial distribution function of FGs and the PVA chains. However, the introduction of FGs destroys the graphene structure, which consequently reduces the intrinsic thermal conductivity. Furthermore, by adopting the effective medium approximation model and finite element method, there exists a critical graphene length where the overall thermal conductivities are equal for the functionalized and pristine graphene. Finally, the distribution state of graphene is emphasized to be more vital in determining the overall thermal conductivity than the generally accepted interfacial thermal conductivity.

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Section: Resultsmentioning

confidence: 99%

“…To further understand the difference of λ i for different polar groups, the surface roughness of graphene is explored by characterizing the root-mean-square height. 19,52 This is defined as…”

Section: ■ Experimental Section (Model and Details)mentioning

confidence: 99%

Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation

Yang

Zhang

et al. 2023

Langmuir

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“…28–31 The microstructure, interface characteristics, and performance improvement of different composite materials have also been studied. 32–34…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…[28][29][30][31] The microstructure, interface characteristics, and performance improvement of different composite materials have also been studied. [32][33][34] In this section, we used molecular dynamics to model the molecular structure of arc protective material. The stability of molecular chains of polyimide and aramid materials under temperature changes was studied and compared from the point of view of bond order and glass transition temperature.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Comparative analysis of polyimide and aramid fabrics as arc protective materials

Duan

Yue

et al. 2023

Textile Research Journal

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Arc explosion accidents in live working seriously threaten the safety of power workers. At present, the mainstream arc protective clothing material is aramid and blends of aramid. However, aramid will produce toxic gas under high temperature combustion, which is harmful to the health of operators. Therefore, it is a special challenge to study fabrics that are friendly to the human body and have a highly protective performance to protect electrical workers. Polyimide is nontoxic and has excellent high temperature resistance, flame retardation, and mechanical properties. In this paper, polyimide was proposed to be used as an arc protective clothing material. In order to explore the feasibility of polyimide in the field of arc protection, molecular dynamics simulation was used to compare the heat resistance of polyimide and aramid in terms of bond order and glass transition temperature. Referring to ASTM F1959 and IEC 61482-1-1, an arc test apparatus was built to test the protective properties of materials. The protection failure mechanism was analyzed by comparing the safety protective performance of polyimide and aramid fabric under the arc. It was found that polyimide has better arc thermal protective performance and break open threshold. The simulation and test results show that polyimide can be used as a material for arc protective clothing to improve protective performance.

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“…[4,5] Thus, the crucial step of characterization the fiber/matrix interface properties have received numerous attentions in recently. [6][7][8][9][10] Single fiber micro-Raman and fragmentation tests are regarded as the most commonly experimental strategies to evaluate interfacial properties, [11,12] which require a reliable analytical theory to accurately predict stress transfer. [13,14] The existing models usually adopt extreme simplified constitutive law for interface, where the key interfacial strength parameters cannot be determined simultaneously from the single fiber test.…”

Section: Introductionmentioning

confidence: 99%

Inverse determine the interfacial strength and surface geometry effects concerning carbon fiber reinforced epoxy composites by experiment aided FFT‐based spectral analysis

Wang

et al. 2022

Polymer Composites

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The interfacial strength of carbon fiber reinforced epoxy composites is determined inversely by the combination of the transverse fiber bundle tensile experiment and fast Fourier transforms based spectral method. A representative volume element with transverse random fiber distribution is established to predict the strength of the composites, where the nanoscale interphase region between fiber and matrix is discretized by multi‐layer pixels. The interfacial stiffness is described by an exponential function, while the interfacial strength is a variable input. By using the spectral method, the interfacial strength of composites with different fiber types is analyzed rapidly. The effects of fiber modulus and interfacial geometric features (including interface topology and interphase thickness) on the mechanical behaviors and interfacial strength inversion are investigated to reveal the interface enhancement mechanisms. This study can be greatly helpful for interface design and performance evaluation of new‐type carbon fiber reinforced composites in engineering application.

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Molecular dynamics simulation of the interface properties of continuous carbon fiber/ polyimide composites

Cited by 52 publications

References 54 publications

Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation

Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation

Comparative analysis of polyimide and aramid fabrics as arc protective materials

Inverse determine the interfacial strength and surface geometry effects concerning carbon fiber reinforced epoxy composites by experiment aided FFT‐based spectral analysis

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