Blog
About

3
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      Characterization of polyethylene crystallization from an oriented melt by molecular dynamics simulation.

      Read this article at

      ScienceOpenPublisherPubMed
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          Molecular dynamics is used to characterize the process of crystallization for a united atom model of polyethylene. An oriented melt is produced by uniaxial deformation under constant load, followed by quenching below the melting temperature at zero load. The development of crystallinity is monitored simultaneously using molecular-based order parameters for density, energy, and orientation. For crystallization temperatures ranging from 325 to 375 K, these simulations clearly show the hallmarks of crystal nucleation and growth. We can identify multiple nucleation events, lamellar growth up to the limit imposed by periodic boundaries of the simulation cell, and lamellar thickening. We observe a competition between the rate of nucleation, which results in multiple crystallites, the rate of chain extension, which results in thicker lamellae, and the rate of chain conformational relaxation, which is manifested in lower degrees of residual order in the noncrystalline portion of the simulation. The temperature dependence of lamellar thickness is in accord with experimental data. At the higher temperatures, tilted chain lamellae are observed to form with lamellar interfaces corresponding approximately to the [201] facet, indicative of the influence of interfacial energy.

          Related collections

          Most cited references 43

          • Record: found
          • Abstract: not found
          • Article: not found

          Non-symmetrical dielectric relaxation behaviour arising from a simple empirical decay function

            Bookmark
            • Record: found
            • Abstract: not found
            • Article: not found

            DREIDING: a generic force field for molecular simulations

              Bookmark
              • Record: found
              • Abstract: not found
              • Article: not found

              From the melt via mesomorphic and granular crystalline layers to lamellar crystallites: A major route followed in polymer crystallization?

               G. Strobl (2000)
                Bookmark

                Author and article information

                Journal
                J Chem Phys
                The Journal of chemical physics
                AIP Publishing
                0021-9606
                0021-9606
                Aug 08 2004
                : 121
                : 6
                Affiliations
                [1 ] Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
                Article
                10.1063/1.1768515
                15281887

                Comments

                Comment on this article