Understanding the effect of temperature on the interfacial behavior of CFRP-wood composite via molecular dynamics simulations

Tam, Lik‐ho; Zhou, Ao; Yu, Zechuan; Qiu, Qiwen; Lau, Denvid

doi:10.1016/j.compositesb.2016.10.030

Cited by 71 publications

(24 citation statements)

References 51 publications

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“…For the nonbonded interaction, the two parameters ε and σ are determined by matching the experimentally measured density and Young's modulus of the PP bulk system, as described in detail in the Supporting Information. This yields values of ε = 2.00 kcal·mol −1 and σ = 0.72 nm, which also lie in the range of reported values (i.e., ε = 0.5–4.0 kcal·mol −1 and σ = 0.55–0.89 nm) for the CG modeling of polymers . All the functional forms and parameters of CG force field are summarized in Table .…”

Section: Methodssupporting

confidence: 66%

“…Finally, another 10 ns equilibration is carried out under the isothermal‐isobaric (NPT) ensemble, where the number of particles, pressure, and temperature of the system are controlled. The temperature, pressure, and volume of the polymer system gradually converge to the respective values at the end of the equilibration process, which indicates that a thermodynamically stable system has been reached after the equilibration . Meanwhile, by measuring the average end‐to‐end distance of the polymer chains in the PP system during equilibration, it is demonstrated that the polymer chains have been relaxed properly, as shown in the Supporting Information.…”

Section: Methodsmentioning

confidence: 79%

“…The functional forms of the bonded and nonbonded interactions (i.e., the force field) of the CG model of PP are described in eq 1,

Φ = Φ_{B} + Φ_{A} + Φ_{nonbonded} = \sum_{bonds} D {[1 - e^{- α (r - r_{0})}]}^{2} + \sum_{angles} \frac{K_{normalA}}{2} {(θ - θ_{0})}^{2} + \sum_{pairs} 4 ε ([], {(\frac{σ}{r})}^{12} - {(\frac{σ}{r})}^{6})

where Ф B is the bond stretching interaction between two bonded beads, Ф A is the angle bending interaction between three consecutive bonded beads, and Ф nonbonded represents the nonbonded van der Waals (vdW) interaction, which is captured by the Lennard‐Jones (LJ) potential, as it has been successfully adopted to characterize the weak, dispersive intermolecular interactions in polymer models derived through the same CG method as that in this study . For the bonded interaction in the CG chains, it includes the bond and angle interactions, where the torsional interaction for four consecutive bonded beads is not considered as the torsional energy is relatively small compared with other bonded energy terms …”

Section: Methodsmentioning

confidence: 99%

“…For the Morse potential, the parameters are estimated based on the relationship with the harmonic potential parameter that is related to the Young's modulus E of aligned chains in axial direction,

α = \sqrt{\frac{K_{B}}{2 D}}

where K B is the harmonic axial spring energy constant, as obtained using the following relationship:

K_{B} = \frac{AE}{r_{0}}

where A is the cross‐sectional area of a PP chain, with a value of 0.34 nm 2 according to the available experimental data, and E is 1.38 GPa adopted from the experimental measurement . The detailed derivation of eqs 2 and 3 is described in the Supporting Information.…”

Section: Methodsmentioning

confidence: 99%

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Understanding Creep Behavior of Semicrystalline Polymer via Coarse‐Grained Modeling

Xia

et al. 2019

J Polym Sci B Polym Phys

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Understanding the deformational and failure behaviors of thermoplastic semicrystalline polymers is crucial due to the practical usages in various engineering applications. Taking isotactic polypropylene (iPP) as a semicrystalline polymer model system, atomistically informed coarse‐grained (CG) molecular dynamics (MD) simulations are employed to investigate the creep behavior of iPP. The simulations reveal that there exists a threshold stress of about 20.0 MPa, above which the maximum strain of iPP within the simulation time span increases dramatically. From the strain‐time analysis, it is observed that the iPP exhibits an initial elastic deformation stage and a subsequent plastic stage at lower stress levels, while a three‐stage creep behavior including a third fracture stage is observed at higher stress levels. Specifically, at lower stress levels, the bonded energy increases continuously as the chains stretch steadily, while the nonbonded energy shows an initial increase followed by a steady decrease due to the interchain sliding. At higher stress levels, both bonded and nonbonded energies change dramatically at the third stage, resulting from accelerated chain stretching, unfolding, sliding, and breaking. This study provides physical insight into the creep behavior of iPP at a fundamental molecular level and highlights the important role of microstructural evolution of chains in the deformation of semicrystalline polymer materials. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019, 57, 1779–1791

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Section: Methodssupporting

confidence: 66%

Section: Methodsmentioning

confidence: 79%

“…The functional forms of the bonded and nonbonded interactions (i.e., the force field) of the CG model of PP are described in eq 1,

Φ = Φ_{B} + Φ_{A} + Φ_{nonbonded} = \sum_{bonds} D {[1 - e^{- α (r - r_{0})}]}^{2} + \sum_{angles} \frac{K_{normalA}}{2} {(θ - θ_{0})}^{2} + \sum_{pairs} 4 ε ([], {(\frac{σ}{r})}^{12} - {(\frac{σ}{r})}^{6})

Section: Methodsmentioning

confidence: 99%

α = \sqrt{\frac{K_{B}}{2 D}}

where K B is the harmonic axial spring energy constant, as obtained using the following relationship:

K_{B} = \frac{AE}{r_{0}}

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Understanding Creep Behavior of Semicrystalline Polymer via Coarse‐Grained Modeling

Xia

et al. 2019

J Polym Sci B Polym Phys

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“…[5,6] For example, the intrinsic residual stress in the Cu film is just around hundreds of megapascals, whereas that in the Ti film is more than one gigapascal. [12][13][14][15] The acquired view of dynamic evolution in systems provides an access to figure out the intrinsic residual stress relationship with film nanostructures. [8,9] Although experimental methods have been used to analyze this stress, the lack of an approach enabling an in situ capture of the atom configuration evolution at the interface impedes further investigation on the intrinsic residual stress.…”

Section: Introductionmentioning

confidence: 99%

Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites

Hao

Lau

2018

Advcd Theory and Sims

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The interfacial structure directly affects the intrinsic residual stress caused by the interfacial lattice mismatch in layered metallic composites. This stress plays a dominant role in the mechanical, optical, magnetic, and thermal properties of nanocomposites. Here, the interfacial structure evolution and atomistic origin of intrinsic residual stress are figured out through the in situ characterization of atom arrangement and rearrangement in layered metallic nanocomposites with different interfacial misfit by using an atomistic approach. It is found that with the increment of the interfacial misfit, the interface roughens while the intrinsic residual stress increases and then reduces. The film structure dominates the evolution of interfacial structure and intrinsic residual stress when the interfacial misfit is low, whereas the effect of substrate structure on the interface and the stress is as important as the film structure with the increase of the interfacial misfit. The work demonstrates how the film structures affect the interfacial structure and intrinsic stress in layered metallic nanocomposites. Both the film and substrate structures should be taken into consideration to design layered composites with excellent properties.

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A Review on Modeling Techniques of Cementitious Materials under Different Length Scales: Development and Future Prospects

Wang

Chow

Lau

2019

Advcd Theory and Sims

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Modeling can provide guidelines for improving the mechanical properties, durability, and sustainability of concrete, which is the most important and widely used construction material in today's world. This review aims to summarize the modeling of cementitious materials from the historical perspective. The development of macroscopic constitutive models and computational methods for concrete at macro‐scale is presented first. However, the existing macroscopic models are insufficient to explain fundamentally the deformation and failure of concrete. In order to understand the atomic interaction that governs the material behavior, molecular dynamics (MD) simulations should be adopted in order to understand the fundamental deformation mechanisms of cement, fiber‐reinforced polymers (FRP), and related systems. Coupled with the development of nano‐scale modeling, multi‐scale modeling is introduced in order to build linkage between nano‐scale and macro‐scale models. This paper provides a clear understanding of the limitations and potentials of different modeling methods, as well as the development trend of cementitious materials. The future prospect of the nano‐engineering approach is illustrated so as to inspire the improvement of construction materials. Additionally, the key challenges associated with cementitious material modeling are discussed.

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Understanding the effect of temperature on the interfacial behavior of CFRP-wood composite via molecular dynamics simulations

Cited by 71 publications

References 51 publications

Understanding Creep Behavior of Semicrystalline Polymer via Coarse‐Grained Modeling

Understanding Creep Behavior of Semicrystalline Polymer via Coarse‐Grained Modeling

Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites

A Review on Modeling Techniques of Cementitious Materials under Different Length Scales: Development and Future Prospects

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