Molecular mechanism of material deformation and failure in butadiene rubber: Insight from all-atom molecular dynamics simulation using a bond breaking potential model

Payal, Rajdeep Singh; Fujimoto, Kazushi; Jang, Changwoon; Shinoda, Wataru; Takei, Yusuke; Shima, Hiroshi; Tsunoda, Katsuhiko; Okazaki, Susumu

doi:10.1016/j.polymer.2019.03.006

Cited by 33 publications

(10 citation statements)

References 52 publications

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“…comparable with that described above to account for the longer relaxation time of the crosslinked PB compared with the non-crosslinked PB. Moreover, in Area II, it was assumed that hi decreases due to the partial release of constraint in the polymer chain motion, which in turn is caused by unraveling of the polymer chain entanglement (Yashiro et al, 2003;Mahajan et al, 2010) or the occurrence of nano-voids (Payal et al, 2019), as predicted by molecular dynamics simulations. Another interpretation is that the degree of polymer fracture occurring under elongation conditions accelerates the molecular dynamics.…”

Section: Resultsmentioning

confidence: 99%

Microscopic observation of the effects of elongation on the polymer chain dynamics of crosslinked polybutadiene using quasi-elastic γ-ray scattering

Mashita¹,

Saito²,

Yoda³

et al. 2022

J Synchrotron Rad

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A synchrotron-radiation-based quasi-elastic γ-ray scattering system has been developed that uses time-domain interferometry to observe microscopic polymer dynamics under uniaxial deformation. The stress-producing mechanism of crosslinked polybutadiene has been studied from a microscopic viewpoint. It was found that the mean relaxation time 〈τ〉 of the microscopic polymer motion observed over a relatively high temperature (T) range (i.e. T −1 < 0.0045 K−1) increased with elongation on both the intra- and intermolecular scales. Following an extensive strain dependence study, it was found that the strain dependences of both the intra- and intermolecular 〈τ〉 changed with the stress dependence. It was therefore suggested that 〈τ〉 increased due to the constraint of the local polymer chain motion caused by elongation. The local molecular dynamics of polymer chains under uniaxial deformation could be evaluated at intra- and intermolecular scales separately for the first time using our method.

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Section: Resultsmentioning

confidence: 99%

Microscopic observation of the effects of elongation on the polymer chain dynamics of crosslinked polybutadiene using quasi-elastic γ-ray scattering

Mashita¹,

Saito²,

Yoda³

et al. 2022

J Synchrotron Rad

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“…The growth of voids (or excess volume) is another useful indicator for the structural evolution of the polymer nanocomposites under deformation. , Here, we define the excess volume fraction of the system as the volume outside the vdW radius of all constituent atoms. Here, vdW radii of 1.7, 1.5, and 1.2 Å are adopted for the C-, O-, and H-atoms, respectively.…”

Section: Resultsmentioning

confidence: 99%

Tensile Performance of Polymer Nanocomposites with Randomly Dispersed Carbon Nanothreads

Wei

Zhan

et al. 2021

Macromolecules

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Low-dimensional nanostructures have been widely used as reinforcements for polymer nanocomposites. However, a majority of studies have considered the samples containing a single nanofiller or perfectly aligned nanofillers, which is usually not the case for the as-synthesized samples. Through molecular dynamics simulation, this work systematically assessed the tensile performance of poly(methyl methacrylate) (PMMA) nanocomposites with randomly dispersed carbon nanothreads (NTHs)a new one-dimensional ultrathin nanofiller. It is found that NTH causes deterioration on the tensile properties due to the introduction of continuous lower-density interphases surrounding the filler, while such negative impacts can be turned into positive enhancements by functionalization. In particular, the cross-linking at the NTH/PMMA interface is able to effectively promote the enhancement effect from the nanofiller. Our results show that the samples with random but vertically aligned NTHs outperform their counterpart with randomly dispersed NTHs. Overall, it is shown that the enhancement effect is significantly influenced by the NTH dispersion, length, weight fraction, functionalization, and cross-linking. This study provides a comprehensive understanding of the influence on the tensile performance of polymer nanocomposites from the dispersion of nanofillers, which should benefit on the fabrication and application of high-performance polymer nanocomposites.

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“…After equilibration, uniaxial tensile deformation is performed to obtain the stress–strain (σ T –ε T ) curves in the CGMD simulations, which was also utilized in our previous studies. , The simulation box is stretched in the Z -direction at a constant engineering strain rate ε̇ T (eq ), while the lengths in the X -directions and Y -directions are decreased to keep the volume of the simulation box constant. where L Z ( t ) and L Z (0) are the box length in the Z -direction at time t and at the beginning, and ε T is the tensile strain. The strain rate is set to 10 –9 /s . The tensile stress is expressed through the bias tensor of the pressure as where represents the isostatic pressure of the system, and ν represents the Poisson ratio of the system.…”

Section: Models and Methodsmentioning

confidence: 99%

“…The strain rate is set to 10 −9 /s. 49 The tensile stress is expressed through the bias tensor of the pressure as 50…”

Section: Models and Methodsmentioning

confidence: 99%

Structure–Mechanics Relation of Natural Rubber: Insights from Molecular Dynamics Simulations

Chen

Zhang

Huang

et al. 2022

ACS Appl. Polym. Mater.

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Attributed to its strain-induced crystallization (SIC), natural rubber (NR) exhibits more excellent mechanical properties compared to other elastomeric materials and has been attracting numerous scientific and technological attention. However, a systematical understanding of the structure–mechanics relation of NR is still lacking. Herein, for the first time, we employ molecular dynamics simulation to examine the effects of the key structural factors on the SIC and mechanical properties at the molecular level. We examine the effects of phospholipid and protein mass fraction (ω), the strength of hydrogen-bond interaction (εH), and the strength of non-hydrogen-bond interaction (εNH) on structural morphology, dynamic behavior, and mechanical properties. NR tends to form local clusters due to the hydrogen-bond interaction formed between phospholipids or proteins and chain ends, which is absent in the case of cis-1,4-polyisoprene (PIP). The polymer chain mobility of NR is retarded due to the formed clusters or even physical network at great εH and high ω. Interestingly, we find that the stress–strain behavior of NR is greatly manipulated by εH and ω, as evidenced by the increase of the chain orientation and the SIC, compared with the cases of PIP. This underlying mechanism results from the alignment of the molecular chains induced by the formed clusters along the deformed direction, and the clusters during the deformation become more stable, particularly at great εH. Lastly, we adopt a machine learning algorithm named extreme gradient boosting via data augmentation, finding that εH has the most significant influencing weight factor on the stress–strain behavior of NR. In general, this work demonstrates a detailed molecular-level structure–mechanics relation of NR and provides some rational guidelines for experimentally designing and synthesizing biomimetic NR.

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Molecular mechanism of material deformation and failure in butadiene rubber: Insight from all-atom molecular dynamics simulation using a bond breaking potential model

Cited by 33 publications

References 52 publications

Microscopic observation of the effects of elongation on the polymer chain dynamics of crosslinked polybutadiene using quasi-elastic γ-ray scattering

Microscopic observation of the effects of elongation on the polymer chain dynamics of crosslinked polybutadiene using quasi-elastic γ-ray scattering

Tensile Performance of Polymer Nanocomposites with Randomly Dispersed Carbon Nanothreads

Structure–Mechanics Relation of Natural Rubber: Insights from Molecular Dynamics Simulations

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