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Effect of Short Chain Branching on the Interlamellar Structure of Semicrystalline Polyethylene.

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Title: Effect of Short Chain Branching on the Interlamellar Structure of Semicrystalline Polyethylene.
Authors: Kumar, Vaibhaw1, Locker, C. Rebecca2, in 't Veld, Pieter J.3, Rutledge, Gregory C.1 rutledge@mit.edu
Source: Macromolecules. Feb2017, Vol. 50 Issue 3, p1206-1214. 9p.
Subjects: Polyethylene, Chain-propagating reactions, Thermodynamic equilibrium, Ethyl group, Noncrystalline structure
Abstract: We use molecular simulations with a united atom force field to examine the effect of short chain branching (SCB) on the noncrystalline, interlamellar structure typical of linear low density polyethylene (LLDPE). The model is predicated on a metastable thermodynamic equilibrium within the interlamellar space of the crystal stack and accounts explicitly for the various chain topologies (loops, tails, and bridges) therein. We examine three branched systems containing methyl, ethyl, and butyl side branches and compare our results to high density polyethylene (HDPE), without branches. We also compare results for two united atom force fields, PYS and TraPPE-UA, within the context of these simulations. In contrast to conventional wisdom, our simulations indicate that the thicknesses of the interfacial regions in systems with SCB are smaller than those observed for a linear polyethylene without branches and that branches are uniformly distributed throughout the interlamellar region. We find a prevalence of gauche states along the backbone due to the presence of branches and an abrupt decrease in the orientational order in the region immediately adjacent to the crystallite. [ABSTRACT FROM AUTHOR]
Copyright of Macromolecules is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: Effect of Short Chain Branching on the Interlamellar Structure of Semicrystalline Polyethylene.
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  Data: <searchLink fieldCode="JN" term="%22Macromolecules%22">Macromolecules</searchLink>. Feb2017, Vol. 50 Issue 3, p1206-1214. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Polyethylene%22">Polyethylene</searchLink><br /><searchLink fieldCode="DE" term="%22Chain-propagating+reactions%22">Chain-propagating reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamic+equilibrium%22">Thermodynamic equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22Ethyl+group%22">Ethyl group</searchLink><br /><searchLink fieldCode="DE" term="%22Noncrystalline+structure%22">Noncrystalline structure</searchLink>
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  Data: We use molecular simulations with a united atom force field to examine the effect of short chain branching (SCB) on the noncrystalline, interlamellar structure typical of linear low density polyethylene (LLDPE). The model is predicated on a metastable thermodynamic equilibrium within the interlamellar space of the crystal stack and accounts explicitly for the various chain topologies (loops, tails, and bridges) therein. We examine three branched systems containing methyl, ethyl, and butyl side branches and compare our results to high density polyethylene (HDPE), without branches. We also compare results for two united atom force fields, PYS and TraPPE-UA, within the context of these simulations. In contrast to conventional wisdom, our simulations indicate that the thicknesses of the interfacial regions in systems with SCB are smaller than those observed for a linear polyethylene without branches and that branches are uniformly distributed throughout the interlamellar region. We find a prevalence of gauche states along the backbone due to the presence of branches and an abrupt decrease in the orientational order in the region immediately adjacent to the crystallite. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Macromolecules is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1021/acs.macromol.6b02458
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 1206
    Subjects:
      – SubjectFull: Polyethylene
        Type: general
      – SubjectFull: Chain-propagating reactions
        Type: general
      – SubjectFull: Thermodynamic equilibrium
        Type: general
      – SubjectFull: Ethyl group
        Type: general
      – SubjectFull: Noncrystalline structure
        Type: general
    Titles:
      – TitleFull: Effect of Short Chain Branching on the Interlamellar Structure of Semicrystalline Polyethylene.
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            NameFull: Kumar, Vaibhaw
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            NameFull: Locker, C. Rebecca
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            NameFull: in 't Veld, Pieter J.
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            NameFull: Rutledge, Gregory C.
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              M: 02
              Text: Feb2017
              Type: published
              Y: 2017
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