17
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      Molecular simulation of bundle-like crystal nucleation from n-eicosane melts.

      1 ,
      The Journal of chemical physics
      AIP Publishing

      Read this article at

      ScienceOpenPublisherPubMed
          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

          Homogeneous nucleation of n-eicosane crystals from the supercooled melt was studied by molecular simulation using a realistic, united-atom model for n-alkanes. Using molecular dynamics simulation, we observed nucleation events directly at constant pressure and temperature, corresponding to about 19% supercooling. Under these conditions, the induction time is found to be 80.6 ± 8.8 ns for a system of volume (1.882 ± 0.006) × 10(-19) cm(3), corresponding to a nucleation rate of (6.59 ± 0.72) × 10(25) cm(-3) s(-1). The nucleation free energy was calculated separately for three temperatures, ranging from 10% to 19% supercooling, by a Monte Carlo method with umbrella sampling. Values for the nucleation free energy range from 7.3 to 13.2 (in units of k(B)T). Detailed examination of the simulations reveals the critical nucleus to be a bundle of stretched segments about eight methylene groups long, organized into a cylindrical shape. The remaining methylene groups of the chains that participate in the nucleus form a disordered interfacial layer. By fitting the free energy curve to the cylindrical nucleus model, the solid-liquid interfacial free energies are calculated to be about 10 mJ/m(2) for the side surface and 4 mJ/m(2) for the end surface, both of which are relatively insensitive to temperature.

          Related collections

          Most cited references45

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

          The Effect of Droplet Size on Surface Tension

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

            Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid

              Bookmark
              • Record: found
              • Abstract: not found
              • Book Chapter: not found

              Crystal Nucleation in Liquids and Glasses

                Bookmark

                Author and article information

                Journal
                J Chem Phys
                The Journal of chemical physics
                AIP Publishing
                1089-7690
                0021-9606
                Jul 14 2011
                : 135
                : 2
                Affiliations
                [1 ] Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
                Article
                10.1063/1.3608056
                21766967
                39937726-54f6-4003-abdc-cce59ad4f4f0
                History

                Comments

                Comment on this article