Evaluation of interface properties of carbon fiber/resin using the full atomistic model considering the electric charge state

Kasahara, Shohei; Koyanagi, Jun; Mori, Kazuki; Yabe, Makoto

doi:10.1080/09243046.2020.1791305

Cited by 28 publications

(10 citation statements)

References 49 publications

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“…However, the results in Figure 6 show that the entropy increases differently for the two methods. This difference is attributed to the accumulation of large errors in the stress values determined by the virial equation [ 23 ] in mechanical method. Thus, it is possible to calculate the increase in entropy, a thermodynamic physical quantity, using the stress and strain values determined by the mechanical method, allowing entropy damage of the actual structure to be tracked.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the purpose of this study is to compare the entropy increase at failure with different combined stress states and to investigate whether or not the material fails at a constant entropy increase in all simulations. In addition to reproducing the damage mechanism at the molecular level, molecular simulations allow us to consider thermodynamic parameters, such as internal energy [ 19 , 20 ], which are difficult to obtain experimentally, in addition to temperature [ 21 , 22 ], interface energy [ 23 , 24 ], and mechanical properties [ 25 , 26 , 27 ]. At the same time, we propose a method for calculating entropy, which has recently been used in a discussion of molecular dynamics simulations [ 28 , 29 , 30 , 31 , 32 , 33 ].…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulation for Evaluating Fracture Entropy of a Polymer Material under Various Combined Stress States

et al. 2021

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Herein, the stress-state dependence of fracture entropy for a polyamide 6 material is investigated through molecular dynamics simulations. Although previous research suggests that a constant entropy increase can be universally applied for the definition of material fracture, the dependence of stress triaxiality has not yet been discussed. In this study, entropy values are evaluated by molecular dynamics simulations with varied combined stress states. The calculation is implemented using the 570,000 all-atom model. Similar entropy values are obtained independently of stress triaxiality. This study also reveals the relationship between material damage, which is correlated with void size, and the entropy value.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation for Evaluating Fracture Entropy of a Polymer Material under Various Combined Stress States

et al. 2021

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“…Molecular dynamics (MD) simulations using physics-based models have been proven highly efficient in predicting a range of polymer properties [29][30][31][32]. MD simulations were used in studying the miscibility of PHA and polylactide (PLA) polymers [33] and have also been employed in studying the mechanical properties of linear polymers [34], branched polymers [35], crosslinking polymers [36], and even the properties of the graphene-polymer interface [37,38]. In our previous work [29], we developed a modified polymer consistent force field (mPCFF) to represent PHA-based polymers by refining the torsional potentials associated with the polymer backbone based on density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

et al. 2022

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Polyhydroxyalkanoates (PHAs) have emerged as a promising class of biosynthesizable, biocompatible, and biodegradable polymers to replace petroleum-based plastics for addressing the global plastic pollution problem. Although PHAs offer a wide range of chemical diversity, the structure–property relationships in this class of polymers remain poorly established. In particular, the available experimental data on the mechanical properties is scarce. In this contribution, we have used molecular dynamics simulations employing a recently developed forcefield to predict chemical trends in mechanical properties of PHAs. Specifically, we make predictions for Young’s modulus, and yield stress for a wide range of PHAs that exhibit varying lengths of backbone and side chains as well as different side chain functional groups. Deformation simulations were performed at six different strain rates and six different temperatures to elucidate their influence on the mechanical properties. Our results indicate that Young’s modulus and yield stress decrease systematically with increase in the number of carbon atoms in the side chain as well as in the polymer backbone. In addition, we find that the mechanical properties were strongly correlated with the chemical nature of the functional group. The functional groups that enhance the interchain interactions lead to an enhancement in both the Young’s modulus and yield stress. Finally, we applied the developed methodology to study composition-dependence of the mechanical properties for a selected set of binary and ternary copolymers. Overall, our work not only provides insights into rational design rules for tailoring mechanical properties in PHAs, but also opens up avenues for future high throughput atomistic simulation studies geared towards identifying functional PHA polymer candidates for targeted applications.

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“…Molecular dynamics simulations (MD) have become a useful tool for clarifying the causes of experimental phenomena [19][20][21][22][23][24][25][26][27][28][29][30][31][32]. Regarding the mechanical properties of polymers, Fan et al predicted the thermomechanical properties of epoxy [19] and Fujimoto et al investigated the impact fracture of poly-methyl-methacrylate (PMMA) and polycarbonate (PC) [20].…”

Section: Introductionmentioning

confidence: 99%

A Possibility for Quantitative Detection of Mechanically-Induced Invisible Damage by Thermal Property Measurement via Entropy Generation for a Polymer Material

et al. 2022

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Entropy generation from a mechanical and thermal perspective are quantitatively compared via molecular dynamic (MD) simulations and mechanical and thermal experiments. The entropy generation values regarding mechanical tensile loading—which causes invisible damage—of the Polyamide 6 (PA6) material are discussed in this study. The entropy values measured mechanically and thermally in the MD simulation were similar. To verify this consistency, mechanical and thermal experiments for measuring entropy generation were conducted. The experimentally obtained mechanical entropy was slightly less than that calculated by MD simulation. The thermal capacity is estimated based on the specific heat capacity measured by differential scanning calorimetry (DSC), applying the assumed extrapolation methods. The estimated entropy generation was higher than the aforementioned values. There is a possibility that the entropy-estimating method used in this study was inappropriate, resulting in overestimations. In any case, it is verified that entropy increases with mechanical loading and material invisible damage can be qualitatively detected via thermal property measurements.

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Evaluation of interface properties of carbon fiber/resin using the full atomistic model considering the electric charge state

Abstract: Evaluation of interface properties of carbon fiber/resin using the full atomistic model considering the electric charge state, Advanced Composite Materials, 30:2, 164-175,

Cited by 28 publications

References 49 publications

Molecular Dynamics Simulation for Evaluating Fracture Entropy of a Polymer Material under Various Combined Stress States

Molecular Dynamics Simulation for Evaluating Fracture Entropy of a Polymer Material under Various Combined Stress States

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

A Possibility for Quantitative Detection of Mechanically-Induced Invisible Damage by Thermal Property Measurement via Entropy Generation for a Polymer Material

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