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Proceedings of the 3rd International Conference on Molecular Simulation

Monte Carlo simulations of structure and entanglements in polymer melts

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Pages 993-995 | Received 15 Feb 2014, Accepted 31 May 2014, Published online: 28 Jul 2014

References

  • Fetters LJ, Lohse DJ, Garcia-Franco CA, Brant P. Prediction of melt state poly(a-olefin) rheological properties: The unsuspected role of the average molecular weight per backbone bond. Macromolecules. 2002;35:10096–10101.
  • Lohse DJ. The influence of chemical structure on polyolefin melt rheology and miscibility. J Macromol Sci C Polym Rev. 2005;45:289–308.
  • Fetters LJ, Lohse DJ, Colby RH. Chain dimensions and entanglement spacings. In: Mark JE, editor. Physical properties of polymers handbook. New York: Springer; 2007. p. 447–454.
  • Theodorou DN, Variable-connectivity Monte Carlo algorithms for the atomistic simulation of long-chain polymer systems. In: Nielaba P, Mareschal M, Cicotti G, editors. Bridging time scales: molecular simulations for the next decade. Berlin: Springer-Verlag; 2002. p. 67–127.
  • Theodorou DN. Hierarchical modeling of polymeric materials. Chem Eng Sci. 2007;62:5697–5714.
  • Ramos R, Peristeras L, Theodorou DN. Monte Carlo simulation of short chain branched polyolefins in the molten state. Macromolecules. 2007;40:9640–9650.
  • Martin MG, Siepmann JI. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J Phys Chem B. 1998;102:2569–2577.
  • Martin MG, Siepmann JI. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes. J Phys Chem B. 1999;103:4508–4517.
  • Kröger M. Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems. Comput Phys Commun. 2005;165:209–232.
  • Karayiannis NC, Kröger M. Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance. Int J Mol Sci. 2009;10:5054–5089.
  • Tzoumanekas C, Theodorou DN. Topological analysis of linear polymer melts: A statistical approach. Macromolecules. 2006;39:4592–4604.
  • Moorthi K, Kamio K, Ramos J, Theodorou DN. Monte Carlo simulation of short chain branched polyolefins: Structure and properties. Macromolecules. 2012;45:8453–8466.
  • Li H, Curro JG, Wu DT, Habenschuss A. X-ray scattering of vinyl polyolefin liquids and random copolymers: Theory and experiment. Macromolecules. 2008;41:2694–2700.
  • Tao H, Huang C, Lodge TP. Correlation length and entanglement spacing in concentrated hydrogenated polybutadiene solutions. Macromolecules. 1999;32:1212–1217.
  • Richter D, Farago B, Butera R, Fetters LJ, Huang JS, Ewen B. On the origin of entanglement constraints. Macromolecules. 1993;26:795–804.
  • Wischnewski A, Monkenbusch M, Willner L, Richter D, Likhtman AC, McLeish TCB, Farago B. Molecular observation of contour-length fluctuations limiting topological confinement in polymer melts. Phys Rev Lett. 2002;88:058301.
  • Lin Y-H. Number of entanglement strands per cubed tube diameter, a fundamental aspect of topological universality in polymer viscoelasticity. Macromolecules. 1987;20:3080–3083.
  • Kavassalis TA, Noolandi J. New view of entanglements in dense polymer systems. Phys Rev Lett. 1987;59:2674–2677.
  • Doi M, Edwards SF. Theory of polymer dynamics. Oxford: Clarendon Press; 1986.
  • Foteinopoulou K, Karayiannis NC, Laso M, Kröger M. Structure, dimensions, and entanglement statistics of long linear polyethylene chains. J Phys Chem B. 2009;113:442–455.
  • Gestoso P, Nicol E, Doxastakis M, Theodorou DN. Atomistic Monte Carlo simulation of polybutadiene isomers: cis-1-4-polybutadiene and 1,2-polybutadiene. Macromolecules. 2003;36:6925–6938.
  • Kamio K, Moorthi K, Theodorou DN. Coarse grained End Bridging Monte Carlo simulations of poly(ethylene terephthalate) melt. Macromolecules. 2007;40:710–722.
  • Spyriouni T, Tzoumanekas C, Theodorou DN, Müller-Plathe F, Milano G. Coarse-grained and reverse-mapped united-atom simulations of long-chain atactic polystyrene melts: Structure, thermodynamic properties, chain conformation, and entanglements. Macromolecules. 2007;40:3876–3885.
  • Uchida N, Grest GS, Everaers R. Viscoelasticity and primitive path analysis of entangled polymer liquids: From F-actin to polyethylene. J Chem Phys. 2008;128:044902(1–6).

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