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<p>The branching of polyethylene significantly affects its melt structural and dynamic properties. Branching alters chain packing, leading to changes in crystallinity and dynamic properties. The distribution of short-chain branches further impacts their time evolution, making them suitable for various applications. Molecular dynamics (MD) approach was employed to incorporate these effects in current computational research. Polyethylene was modeled as a bead-spring system with TraPPE force field. Structurally, the total number of beads was varied from 36000 to 39600 beads. The MD outputs indicated that branching content, and length have an appreciable effect on the structural/dynamical performance of polyethylene. Numerically, end-to-end parameter (R) changes from 40.377 to 90.761 A<sup>°</sup> by branching ratio/length variation from 1%/butene to 5%/decene. Furthermore, Zero-shear viscosity (η<sub>0</sub>) of these designed systems is affected by the branching process at 450&#xa0;K and 1&#xa0;atm. The dynamical parameter varies from 59.062 to 198.194 cp among the studied systems. The area of the branching process in pristine polymeric chains is a significant characteristic. By introducing branches into a central region of the pristine backbone, the mobility of beads decreases to a lower level. MD results, predicted the time evolution of designed polymeric samples, can be manipulated by branch structures inserted into them for various industrial cases. In actual cases, understanding the effect of short-chain branching on polyethylene to be crucial for tailoring its properties to meet specific performance requirements.</p>

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Molecular dynamics study of short-chain branching effects on melt behavior of entangled polyethylene: A deep insight of efficacy of branches length, content and distribution

  • 期刊论文

  • 发表日期：

    2025年7月11日

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  • Amirhosein Yazdanbakhsh,
  • Ghodratollah Hashemi Motlagh

摘要

The branching of polyethylene significantly affects its melt structural and dynamic properties. Branching alters chain packing, leading to changes in crystallinity and dynamic properties. The distribution of short-chain branches further impacts their time evolution, making them suitable for various applications. Molecular dynamics (MD) approach was employed to incorporate these effects in current computational research. Polyethylene was modeled as a bead-spring system with TraPPE force field. Structurally, the total number of beads was varied from 36000 to 39600 beads. The MD outputs indicated that branching content, and length have an appreciable effect on the structural/dynamical performance of polyethylene. Numerically, end-to-end parameter (R) changes from 40.377 to 90.761 A° by branching ratio/length variation from 1%/butene to 5%/decene. Furthermore, Zero-shear viscosity (η0) of these designed systems is affected by the branching process at 450 K and 1 atm. The dynamical parameter varies from 59.062 to 198.194 cp among the studied systems. The area of the branching process in pristine polymeric chains is a significant characteristic. By introducing branches into a central region of the pristine backbone, the mobility of beads decreases to a lower level. MD results, predicted the time evolution of designed polymeric samples, can be manipulated by branch structures inserted into them for various industrial cases. In actual cases, understanding the effect of short-chain branching on polyethylene to be crucial for tailoring its properties to meet specific performance requirements.