Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material

Koyanagi, Jun; Takase, Naohiro; Mori, Kazuki; Sakai, Takenobu

doi:10.1016/j.jcomc.2020.100041

Cited by 12 publications

(10 citation statements)

References 43 publications

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“…Accessing these low strain rates in simulations can be extremely challenging due to large computational time and resource requirements [48]. However, we note that the relative trends obtained in the mechanical properties at high strain rates in simulations are expected to correlate well with the corresponding experimental measurements [34,36,55]. For instance, Figure S3 of Supplementary Materials shows the correlation between the Young's modulus determined from our simulations and experimental measurements (including our in-house experimental results) for P3HB and P4HB [56].…”

Section: Effects Of Strain Rates and Temperaturementioning

confidence: 70%

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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Section: Effects Of Strain Rates and Temperaturementioning

confidence: 70%

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

et al. 2022

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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%

“…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]. The difference between the experimental and numerical results originates from the scale difference in time and dimensions; however, the MD results and experimental results have recently increased in consistency [21]. MD simulations of the thermal properties of polymers and their composites were conducted by Chen et al [22], Cheng et al [23], and Bhowmik et al [24].…”

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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“…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%

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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Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material

Cited by 12 publications

References 43 publications

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

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

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

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