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Molecular Dynamics Simulations of Polymer Chain Scission in Elongational Flow Fields

This study explores the application of molecular dynamics simulations to investigate the behavior of polymer chains during transient elongational flow fields. The work, presented by Gary W. Slater and Martin Kenward, assesses how varying flow conditions can impact polymer conformation and lead to monodisperse polymers through midpoint chain scission. The simulations demonstrate the critical timings of passage, elongation, and scission, providing valuable insights into the dynamics of polymer processing and the potential for real-time applications in material science.

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Molecular Dynamics Simulations of Polymer Chain Scission in Elongational Flow Fields

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  1. Molecular Dynamics Simulations of Polymer/Post Collisions AIChE@2003.SF Gary W. Slater & Martin Kenward Université d’Ottawa (physique) G. W. Slater

  2. G. W. Slater

  3. G. W. Slater

  4. Exploiting a Transient Elongational Flow Field to Prepare Monodisperse Polymers by Midpoint Chain Scission • Brett A. Buchholz1, Jacob M. Zahn1,‡, Martin Kenward2, • Gary W. Slater2, Annelise E. Barron1 • 1Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL, USA • 2Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada • ‡Present Address: Department of Chemical Engineering, Stanford University, Palo Alto, CA, USA G. W. Slater

  5. Effluent collection Fused-silica capillary Nitrogen gas port Pressurized chamber Tightening screw Polymer solution Pressure-loading device G. W. Slater

  6. Capillary inner diameter = 250 m, outer diameter = 359 m The elongational flow field • Converging stream lines and their likely effect on polymer conformation • Polymer chains uncoil and stretch, and in some cases can become fully elongated • Three critical times: passage time; elongation time; scission time. G. W. Slater

  7. G. W. Slater

  8. Modeling results: LPA • Good fit to experimental data obtained • There is the clear possibility of more than one breakage event per pass • Distribution of scission around center point (0)only 10% • m0 fluctuated for each pass • Simulation of the result of 50 passes through the system (Mw = 546 kDa; PDI = 1.077) G. W. Slater

  9. Nanofluidics: New Physics, New Devices, New Frontiers AIChE@2003.SF Gary W. SLATER Université d’Ottawa (physique) Ottawa, Canada G. W. Slater

  10. Nano-sims G. W. Slater

  11. Nano-fluctuations Fluid density temperature G. W. Slater

  12. G. W. Slater

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