2021
DOI: 10.1021/acs.macromol.1c01606
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Biaxial Stretch-Induced Crystallization of Polymers: A Molecular Dynamics Simulation Study

Abstract: Molecular dynamics (MD) simulations are employed to study biaxial stretch-induced crystallization of polymers, during which the individual roles of chain conformation and orientation on crystal nucleation and growth are clarified. Systems with different stiffness and orientations are constructed by changing the stretch ratios of the x-and y-axis, which allow us to figure out the individual contributions of chain conformation and orientation to flowenhanced nucleation. The results show that nucleation occurs in… Show more

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Cited by 28 publications
(43 citation statements)
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“…There was a compromise in competition between adjacent crystal nuclei; as the initial nuclei are unstable, adjacent nuclei will gradually “swallow” each other. Although the high undercooling bulk system can also reduce the nuclear energy barrier to generate a large number of nuclei, the sidewall-induced one was more similarly oriented, making it easier to achieve the merging of crystal clusters …”
Section: Resultsmentioning
confidence: 99%
See 2 more Smart Citations
“…There was a compromise in competition between adjacent crystal nuclei; as the initial nuclei are unstable, adjacent nuclei will gradually “swallow” each other. Although the high undercooling bulk system can also reduce the nuclear energy barrier to generate a large number of nuclei, the sidewall-induced one was more similarly oriented, making it easier to achieve the merging of crystal clusters …”
Section: Resultsmentioning
confidence: 99%
“…Although the high undercooling bulk system can also reduce the nuclear energy barrier to generate a large number of nuclei, 54 the sidewall-induced one was more similarly oriented, making it easier to achieve the merging of crystal clusters. 28 During the nucleation period, SC-1D and EC showed similar trends in OZ c ; however, after 30 ns, they showed opposite trends to each other. SC-1D gradually increased from 0.6 to 0.8 as crystal growth progressed.…”
Section: Orientation Of a Crystal Phasementioning
confidence: 99%
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“…Polymer crystals are considered as aggregates of stems, which are straight polymer segments. The local direction of the polymer chain is given by the chord vector , where r⃗ is the coordinate of the bead in the molecular chain. We can define an order parameter λ for a segment of length 2 k + 1 by …”
Section: Models and Methodsmentioning
confidence: 99%
“…The importance of multiaxial deformation, such as biaxial, [13][14][15][16][17][18][19][20] compression, 21 bulge, 22 lateral indentation, 23 and flow, 24 in terms of understanding the physical properties of polymers is well known. This is because (1) the polymers have a string-shaped structure, (2) they can become entangled, and (3) the strain density energy function of the materials can be obtained.…”
Section: Introductionmentioning
confidence: 99%